Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-57448.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= 57450. 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 9-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=dmso) ---------------------------------------------------------------------- 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=21,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97166 7.89978 6.63114 F -2.05993 10.78153 2.89432 F 2.3083 9.61732 -0.08808 O 1.10034 8.4086 4.38727 N 1.14965 11.12238 5.07888 N 2.15147 10.82062 5.92832 N 2.79956 12.42762 4.47492 N -0.47656 7.36109 6.4844 N 3.71617 4.29242 12.07505 C 3.11411 11.6292 5.52923 C 1.55847 12.07441 4.2157 C -0.09045 10.38174 5.12064 C -0.0554 9.16697 4.15751 C -1.33228 8.29039 4.34741 C -1.29339 7.06246 3.42793 C -1.45744 7.84184 5.77999 C -2.20119 7.22706 8.01188 C -0.87526 7.01229 7.75969 C 2.94502 4.75703 11.34792 C 0.1107 6.44379 8.69677 C -0.14125 6.40317 10.07316 C 0.7825 5.84914 10.94488 C 1.98311 5.33245 10.44564 C 2.25024 5.37869 9.0739 C 1.31796 5.93167 8.20873 C 0.03108 9.67423 2.72296 C 1.14776 9.3922 1.93775 C 1.22757 9.90081 0.64993 C 0.23268 10.69341 0.09935 C -0.88565 10.98252 0.8746 C -0.96455 10.47133 2.15874 H 4.07658 11.6491 6.01915 H 0.92192 12.46841 3.4348 H 1.04798 8.05984 5.29268 H -2.20537 8.90238 4.10361 H -2.75856 7.00662 8.90971 H -1.0579 6.82673 10.47044 H 0.58861 5.82072 12.0112 H 3.18473 4.97951 8.69585 H 1.51427 5.96669 7.14335 H 1.9513 8.78951 2.34107 H 0.34108 11.07126 -0.91009 H -1.69658 11.59719 0.50177 H -0.92033 11.045 4.86769 H -0.20574 10.03861 6.1508 H -0.39399 6.47938 3.63417 H -2.17099 6.43322 3.5932 H -1.27807 7.37072 2.38004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.738 estimate D2E/DX2 ! ! R2 R(1,17) 1.7183 estimate D2E/DX2 ! ! R3 R(2,31) 1.3554 estimate D2E/DX2 ! ! R4 R(3,28) 1.339 estimate D2E/DX2 ! ! R5 R(4,13) 1.4013 estimate D2E/DX2 ! ! R6 R(4,34) 0.9717 estimate D2E/DX2 ! ! R7 R(5,6) 1.3477 estimate D2E/DX2 ! ! R8 R(5,11) 1.3485 estimate D2E/DX2 ! ! R9 R(5,12) 1.445 estimate D2E/DX2 ! ! R10 R(6,10) 1.319 estimate D2E/DX2 ! ! R11 R(7,10) 1.3594 estimate D2E/DX2 ! ! R12 R(7,11) 1.3162 estimate D2E/DX2 ! ! R13 R(8,16) 1.2998 estimate D2E/DX2 ! ! R14 R(8,18) 1.3809 estimate D2E/DX2 ! ! R15 R(9,19) 1.1573 estimate D2E/DX2 ! ! R16 R(10,32) 1.0802 estimate D2E/DX2 ! ! R17 R(11,33) 1.0818 estimate D2E/DX2 ! ! R18 R(12,13) 1.5507 estimate D2E/DX2 ! ! R19 R(12,44) 1.0921 estimate D2E/DX2 ! ! R20 R(12,45) 1.0919 estimate D2E/DX2 ! ! R21 R(13,14) 1.5604 estimate D2E/DX2 ! ! R22 R(13,26) 1.5241 estimate D2E/DX2 ! ! R23 R(14,15) 1.5345 estimate D2E/DX2 ! ! R24 R(14,16) 1.5064 estimate D2E/DX2 ! ! R25 R(14,35) 1.0937 estimate D2E/DX2 ! ! R26 R(15,46) 1.0915 estimate D2E/DX2 ! ! R27 R(15,47) 1.0924 estimate D2E/DX2 ! ! R28 R(15,48) 1.0924 estimate D2E/DX2 ! ! R29 R(17,18) 1.3667 estimate D2E/DX2 ! ! R30 R(17,36) 1.0795 estimate D2E/DX2 ! ! R31 R(18,20) 1.4743 estimate D2E/DX2 ! ! R32 R(19,23) 1.4389 estimate D2E/DX2 ! ! R33 R(20,21) 1.3999 estimate D2E/DX2 ! ! R34 R(20,25) 1.3993 estimate D2E/DX2 ! ! R35 R(21,22) 1.3857 estimate D2E/DX2 ! ! R36 R(21,37) 1.0851 estimate D2E/DX2 ! ! R37 R(22,23) 1.3992 estimate D2E/DX2 ! ! R38 R(22,38) 1.0842 estimate D2E/DX2 ! ! R39 R(23,24) 1.3983 estimate D2E/DX2 ! ! R40 R(24,25) 1.3869 estimate D2E/DX2 ! ! R41 R(24,39) 1.0842 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3939 estimate D2E/DX2 ! ! R44 R(26,31) 1.3946 estimate D2E/DX2 ! ! R45 R(27,28) 1.3869 estimate D2E/DX2 ! ! R46 R(27,41) 1.0824 estimate D2E/DX2 ! ! R47 R(28,29) 1.3861 estimate D2E/DX2 ! ! R48 R(29,30) 1.3911 estimate D2E/DX2 ! ! R49 R(29,42) 1.0833 estimate D2E/DX2 ! ! R50 R(30,31) 1.3844 estimate D2E/DX2 ! ! R51 R(30,43) 1.0837 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4161 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.6126 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6432 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3284 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.829 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.3889 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.3175 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.0877 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.204 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.625 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1697 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.4417 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.7376 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.8203 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.3568 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.5216 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.1972 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.4325 estimate D2E/DX2 ! ! A19 A(13,12,45) 110.0105 estimate D2E/DX2 ! ! A20 A(44,12,45) 109.2172 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9239 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.5438 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.7179 estimate D2E/DX2 ! ! A24 A(12,13,14) 110.2427 estimate D2E/DX2 ! ! A25 A(12,13,26) 108.9765 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3626 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.8463 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5485 estimate D2E/DX2 ! ! A29 A(13,14,35) 108.1653 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4924 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.5369 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.1963 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.5801 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4809 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4465 estimate D2E/DX2 ! ! A36 A(46,15,47) 109.0055 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.6894 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.598 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.8535 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.8838 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.2522 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.3813 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.1134 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4846 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.2571 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4264 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3099 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.0506 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.7662 estimate D2E/DX2 ! ! A50 A(21,20,25) 119.1829 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.6745 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.046 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.267 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.6841 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.6627 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6504 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.8394 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.044 estimate D2E/DX2 ! ! A59 A(22,23,24) 120.1162 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.7851 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6404 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.5744 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.5527 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.161 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.2853 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.553 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.0413 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.3648 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.6666 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.8331 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.4954 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7228 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.7807 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4964 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3266 estimate D2E/DX2 ! ! A76 A(28,29,42) 119.8538 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.8195 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0781 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.8504 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.0715 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.2214 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.7071 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.0672 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8876 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1571 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0935 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.7739 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.446 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0343 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 63.3515 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -58.5767 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -178.6131 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.5829 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 175.9384 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.7315 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.462 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -175.5098 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.6836 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.096 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.4691 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.6524 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 83.205 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -39.2299 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.0466 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.2701 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.3449 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.149 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7573 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.519 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.6843 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2871 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.1236 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6517 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7762 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.1057 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.2129 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.5225 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 173.0142 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.8786 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 56.386 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.3561 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.7511 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.0157 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -56.6885 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 64.9162 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -176.791 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -178.429 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -56.8243 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 61.4685 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 61.1359 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -177.2594 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -58.9666 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.3269 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -179.941 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.3287 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.2854 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.4799 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.906 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.7048 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.8254 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.0034 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -64.5178 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 55.6028 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 175.7741 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.986 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -62.8934 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2778 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.6343 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.6189 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.9652 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.7816 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.3605 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.8927 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7093 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.763 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.6285 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.4252 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.0842 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.0928 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.9063 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.9167 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.042 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2513 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.782 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9247 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2319 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4021 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5944 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7716 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4006 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7979 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3161 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0813 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9663 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1746 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5628 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2289 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8495 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0268 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3592 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7645 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0297 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6596 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8454 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2155 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.8313 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.3709 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1085 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.0936 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.5772 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.6514 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.2637 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0351 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9546 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1852 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8486 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0116 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9709 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0995 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1108 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7606 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0344 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.928 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9032 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.0591 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.3474 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.1078 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.616 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.8556 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 -2.971661 7.899777 6.631143 2 9 0 -2.059933 10.781526 2.894321 3 9 0 2.308302 9.617316 -0.088077 4 8 0 1.100341 8.408598 4.387265 5 7 0 1.149646 11.122385 5.078878 6 7 0 2.151471 10.820616 5.928322 7 7 0 2.799558 12.427616 4.474923 8 7 0 -0.476560 7.361086 6.484403 9 7 0 3.716165 4.292418 12.075046 10 6 0 3.114108 11.629203 5.529228 11 6 0 1.558469 12.074407 4.215695 12 6 0 -0.090450 10.381743 5.120639 13 6 0 -0.055399 9.166971 4.157509 14 6 0 -1.332280 8.290386 4.347411 15 6 0 -1.293388 7.062461 3.427925 16 6 0 -1.457435 7.841842 5.779990 17 6 0 -2.201185 7.227056 8.011876 18 6 0 -0.875264 7.012293 7.759687 19 6 0 2.945024 4.757031 11.347915 20 6 0 0.110701 6.443789 8.696765 21 6 0 -0.141246 6.403169 10.073161 22 6 0 0.782503 5.849142 10.944876 23 6 0 1.983113 5.332447 10.445643 24 6 0 2.250243 5.378687 9.073903 25 6 0 1.317961 5.931667 8.208734 26 6 0 0.031079 9.674229 2.722957 27 6 0 1.147760 9.392196 1.937750 28 6 0 1.227573 9.900815 0.649931 29 6 0 0.232680 10.693405 0.099347 30 6 0 -0.885646 10.982524 0.874604 31 6 0 -0.964553 10.471332 2.158738 32 1 0 4.076584 11.649104 6.019153 33 1 0 0.921923 12.468405 3.434803 34 1 0 1.047976 8.059836 5.292678 35 1 0 -2.205374 8.902380 4.103613 36 1 0 -2.758561 7.006616 8.909713 37 1 0 -1.057900 6.826727 10.470445 38 1 0 0.588612 5.820720 12.011197 39 1 0 3.184731 4.979505 8.695848 40 1 0 1.514273 5.966692 7.143352 41 1 0 1.951299 8.789506 2.341068 42 1 0 0.341078 11.071262 -0.910093 43 1 0 -1.696581 11.597194 0.501774 44 1 0 -0.920325 11.044997 4.867692 45 1 0 -0.205740 10.038608 6.150800 46 1 0 -0.393991 6.479379 3.634166 47 1 0 -2.170989 6.433223 3.593199 48 1 0 -1.278072 7.370722 2.380045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806201 0.000000 3 F 8.716414 5.415862 0.000000 4 O 4.677081 4.224571 4.790496 0.000000 5 N 5.457096 3.897419 5.505010 2.800964 0.000000 6 N 5.939002 5.190627 6.137555 3.049190 1.347692 7 N 7.645756 5.368665 5.381458 4.364347 2.188744 8 N 2.556805 5.205302 7.486222 2.825223 4.332138 9 N 9.347520 12.639523 13.352085 9.104254 10.108503 10 C 7.222148 5.867878 6.020891 3.966312 2.078170 11 C 6.616948 4.063300 5.012185 3.698307 1.348543 12 C 4.091840 2.999197 5.785247 2.418496 1.445037 13 C 4.028552 2.867157 4.880051 1.401304 2.474813 14 C 2.838235 2.974345 5.889663 2.435818 3.836042 15 C 3.711914 3.834549 5.644619 2.909013 5.017673 16 C 1.738016 4.163152 7.194949 2.967004 4.248575 17 C 1.718316 6.232462 9.573821 5.043205 5.916429 18 C 2.540890 6.267563 8.860510 4.150411 5.308470 19 C 8.193409 11.524209 12.442255 8.073874 9.112735 20 C 3.985932 7.562802 9.595529 4.838559 6.004813 21 C 4.700912 8.624796 10.935346 6.155704 6.991442 22 C 6.075125 9.859984 11.758114 7.046566 7.896317 23 C 6.759540 10.151904 11.376516 6.851710 7.938527 24 C 6.292158 9.271220 10.095109 5.698001 7.082486 25 C 4.976254 7.948225 9.132462 4.559185 6.063653 26 C 5.238229 2.372299 3.618134 2.348417 2.983071 27 C 6.420661 3.624163 2.345530 2.640045 3.586118 28 C 7.577111 4.076841 1.339030 4.026235 4.594984 29 C 7.793364 3.616036 2.345485 4.935526 5.081395 30 C 6.855110 2.344911 3.604421 4.786233 4.673103 31 C 5.535683 1.355419 4.060677 3.672192 3.663458 32 H 8.006856 6.940757 6.674821 4.692756 3.119057 33 H 6.800658 3.468306 4.739350 4.173853 2.136963 34 H 4.239645 4.776904 5.741663 0.971674 3.071686 35 H 2.825034 2.239359 6.201183 3.354405 4.139532 36 H 2.456630 7.136033 10.651248 6.108127 6.847549 37 H 4.422008 8.604775 11.428083 6.645705 7.238434 38 H 6.778127 10.711761 12.797027 8.067423 8.745253 39 H 7.119843 9.737950 9.971698 5.887890 7.413435 40 H 4.911495 7.349275 8.139478 3.705437 5.565624 41 H 6.590288 4.512673 2.591036 2.248587 3.685183 42 H 8.826256 4.508034 2.580628 5.977312 6.043523 43 H 7.270893 2.553746 4.506321 5.752126 5.410761 44 H 4.148511 2.293974 6.084567 3.356263 2.082155 45 H 3.529256 3.820290 6.739546 2.733649 2.039770 46 H 4.200450 4.672387 5.568135 2.553835 5.101717 47 H 3.467126 4.405508 6.614702 3.903107 5.934821 48 H 4.606515 3.536859 4.899070 3.280696 5.220392 6 7 8 9 10 6 N 0.000000 7 N 2.261600 0.000000 8 N 4.379968 6.359299 0.000000 9 N 9.102080 11.170653 7.632231 0.000000 10 C 1.318999 1.359398 5.658805 9.850818 0.000000 11 C 2.203800 1.316153 5.612822 11.268736 2.084128 12 C 2.423050 3.599263 3.336660 9.996698 3.462989 13 C 3.277285 4.345496 2.975405 10.033611 4.241459 14 C 4.586705 5.848506 2.482456 10.059169 5.684607 15 C 5.678272 6.828858 3.177805 10.370220 6.685554 16 C 4.681805 6.391753 1.299785 8.887760 5.941884 17 C 6.016684 8.035129 2.307698 7.754772 7.334492 18 C 5.197918 7.322548 1.380931 6.863036 6.496606 19 C 8.171216 10.300342 6.491694 1.157257 9.006245 20 C 5.566474 7.801288 2.465939 5.388928 6.778072 21 C 6.476888 8.733989 3.729507 4.831401 7.652195 22 C 7.194125 9.444846 4.875144 3.508140 8.256799 23 C 7.110171 9.309001 5.084957 2.596167 8.068421 24 C 6.286416 8.434439 4.250985 3.512231 7.237398 25 C 5.458648 7.637659 2.869993 4.835999 6.547352 26 C 4.010565 4.279603 4.444863 11.401987 4.604579 27 C 4.355742 4.287127 5.237927 11.634827 4.665773 28 C 5.437006 4.846279 6.587515 12.968441 5.509435 29 C 6.137988 5.361158 7.237148 14.018726 6.217874 30 C 5.898335 5.350824 6.689694 13.834164 6.171041 31 C 4.903200 4.833249 5.350060 12.586551 5.416304 32 H 2.097785 2.149773 6.271736 9.535438 1.080177 33 H 3.231816 2.146864 6.110689 12.219180 3.145878 34 H 3.040337 4.776428 2.057345 8.204461 4.131009 35 H 5.098165 6.133066 3.321528 10.948065 6.145310 36 H 6.895194 8.941325 3.348926 7.701187 8.202697 37 H 6.847050 9.066213 4.063499 5.638188 8.055126 38 H 8.027631 10.263273 5.835475 3.481576 9.062700 39 H 6.545640 8.569651 4.895658 3.489053 7.365525 40 H 5.044095 7.107462 2.518326 5.654479 6.101549 41 H 4.127211 4.302177 5.010200 10.866871 4.424971 42 H 7.078437 6.073073 8.313393 15.031892 7.033196 43 H 6.697612 6.057291 7.431347 14.717275 6.958380 44 H 3.257486 3.987911 4.047454 10.910560 4.129840 45 H 2.493487 4.189002 2.711781 9.137654 3.733328 46 H 5.530720 6.803466 2.984640 9.639743 6.512964 47 H 6.586780 7.836869 3.477223 10.544352 7.660200 48 H 6.021113 6.825522 4.181898 11.331876 6.880644 11 12 13 14 15 11 C 0.000000 12 C 2.530409 0.000000 13 C 3.325829 1.550651 0.000000 14 C 4.763674 2.552214 1.560413 0.000000 15 C 5.820075 3.915351 2.548308 1.534525 0.000000 16 C 5.427458 2.958799 2.520737 1.506366 2.483255 17 C 7.214070 4.771426 4.819109 3.913307 4.675874 18 C 6.641380 4.351287 4.276740 3.672331 4.352184 19 C 10.311891 8.923590 8.952768 8.932356 9.273909 20 C 7.340292 5.323215 5.296051 4.940546 5.487704 21 C 8.328378 6.352882 6.530001 6.145272 6.776523 22 C 9.199887 7.431572 7.601212 7.345647 7.892149 23 C 9.189483 7.625662 7.641972 7.545175 7.935791 24 C 8.301410 6.792474 6.621028 6.606980 6.875281 25 C 7.330447 5.596707 5.363370 5.243772 5.563630 26 C 3.212793 2.502843 1.524050 2.532315 3.012063 27 C 3.542876 3.555721 2.534886 3.629194 3.688833 28 C 4.189113 4.685692 3.806264 4.776786 4.704120 29 C 4.539736 5.041321 4.345304 5.125392 5.156750 30 C 4.281214 4.361432 3.842266 4.416727 4.696019 31 C 3.628576 3.089489 2.554017 3.111597 3.652310 32 H 3.126379 4.447213 5.167203 6.582668 7.522523 33 H 1.081766 2.867246 3.518086 4.834266 5.842250 34 H 4.187753 2.591691 1.931785 2.571440 3.155003 35 H 4.923498 2.774123 2.166865 1.093740 2.161845 36 H 8.145739 5.733008 5.878576 4.949439 5.674491 37 H 8.573531 6.495731 6.806975 6.301518 7.050398 38 H 10.040870 8.291191 8.561107 8.277843 8.874480 39 H 8.547171 7.259002 6.973510 7.090432 7.221030 40 H 6.773279 5.114604 4.649829 4.617326 4.784148 41 H 3.802514 3.798680 2.732906 3.880261 3.833006 42 H 5.363026 6.085342 5.428085 6.178572 6.128651 43 H 4.961481 5.038938 4.686562 5.084940 5.411906 44 H 2.762102 1.092053 2.186193 2.833422 4.251200 45 H 3.316857 1.091909 2.180725 2.752741 4.177856 46 H 5.954378 4.186906 2.758928 2.160752 1.091529 47 H 6.791120 4.717258 3.502506 2.172861 1.092447 48 H 5.791393 4.241173 2.807279 2.172383 1.092388 16 17 18 19 20 16 C 0.000000 17 C 2.431551 0.000000 18 C 2.224022 1.366671 0.000000 19 C 7.739476 6.611630 5.705803 0.000000 20 C 3.594604 2.535231 1.474259 4.231682 0.000000 21 C 4.715236 3.028372 2.502394 3.722879 1.399855 22 C 5.971953 4.404944 3.774459 2.455941 2.420522 23 C 6.316862 5.198184 4.266915 1.438913 2.792773 24 C 5.537497 4.935543 3.763592 2.457704 2.419569 25 C 4.153359 3.755153 2.485886 3.725797 1.399257 26 C 3.862482 6.240539 5.768536 10.346971 6.791794 27 C 4.894226 7.266242 6.606929 10.642656 7.446669 28 C 6.145416 8.550064 7.957017 11.993957 8.828928 29 C 6.577051 8.974820 8.570819 13.004908 9.591127 30 C 5.852661 8.171587 7.947780 12.771885 9.098298 31 C 4.502290 6.805425 6.583582 11.505607 7.753907 32 H 6.721444 7.933211 7.003590 8.785033 7.070583 33 H 5.706692 7.627263 7.190526 11.232790 8.040045 34 H 2.561655 4.317940 3.298838 7.153545 3.883027 35 H 2.119998 4.252205 4.325332 9.807672 5.701396 36 H 3.490802 1.079524 2.206672 6.598208 2.931686 37 H 4.815647 2.740789 2.723233 4.590969 2.158289 38 H 6.862884 5.074970 4.651679 2.669093 3.406182 39 H 6.184247 5.876002 4.635966 2.672155 3.404965 40 H 3.769084 4.018393 2.680119 4.603116 2.147261 41 H 4.933935 7.200169 6.364698 9.918248 7.020333 42 H 7.643364 10.042039 9.649860 14.032420 10.665754 43 H 6.482239 8.703698 8.623989 13.637122 9.847930 44 H 3.373570 5.109126 4.962698 9.822053 6.074202 45 H 2.555391 3.917937 3.492186 8.051855 4.416423 46 H 2.755318 4.794717 4.187546 8.580060 5.087818 47 H 2.697299 4.489520 4.401573 9.440277 5.590403 48 H 3.437114 5.708791 5.406595 10.251274 6.533670 21 22 23 24 25 21 C 0.000000 22 C 1.385693 0.000000 23 C 2.407922 1.399168 0.000000 24 C 2.786988 2.424073 1.398273 0.000000 25 C 2.414060 2.789265 2.409409 1.386886 0.000000 26 C 8.047051 9.099224 9.072011 7.981910 6.764361 27 C 8.762461 9.685812 9.463806 8.261259 7.164459 28 C 10.144183 11.072490 10.834980 9.615550 8.538021 29 C 10.863835 11.890950 11.783451 10.623533 9.466475 30 C 10.302333 11.425616 11.478586 10.414667 9.173685 31 C 8.936771 10.080331 10.186740 9.170030 7.900689 32 H 7.857793 8.291760 7.992283 7.210073 6.715158 33 H 9.054569 10.011757 10.059816 9.155762 8.104086 34 H 5.197289 6.074947 5.904759 4.788702 3.620135 35 H 6.792804 8.065516 8.396975 7.548027 6.171794 36 H 2.927131 4.245088 5.257889 5.269272 4.273748 37 H 1.085122 2.137251 3.388399 3.871816 3.400174 38 H 2.151261 1.084178 2.152673 3.403543 3.873369 39 H 3.871167 3.403688 2.151798 1.084223 2.151447 40 H 3.393381 3.873098 3.395174 2.148122 1.083884 41 H 8.358146 9.167188 8.811152 7.553418 6.557276 42 H 11.943852 12.961701 12.828991 11.650343 10.512980 43 H 11.000382 12.175563 12.315345 11.301710 10.029102 44 H 7.017866 8.174882 8.495688 7.736393 6.505277 45 H 5.348410 6.442935 6.736817 6.024222 4.839806 46 H 6.444404 7.431542 7.304950 6.147702 4.915022 47 H 6.790484 7.944270 8.088526 7.120215 5.807538 48 H 7.836617 8.939659 8.935534 7.824637 6.540939 26 27 28 29 30 26 C 0.000000 27 C 1.393940 0.000000 28 C 2.404241 1.386918 0.000000 29 C 2.821824 2.431099 1.386057 0.000000 30 C 2.443037 2.791803 2.384589 1.391138 0.000000 31 C 1.394632 2.382275 2.721655 2.392441 1.384393 32 H 5.579530 5.507222 6.324707 7.122714 7.178749 33 H 3.017904 3.428590 3.800191 3.840696 3.468395 34 H 3.200595 3.611188 4.997655 5.879718 5.639182 35 H 2.739285 4.021740 4.970907 5.018568 4.061426 36 H 7.292064 8.340180 9.617154 10.008121 9.158528 37 H 8.325726 9.178968 10.541153 11.143450 10.458513 38 H 10.071334 10.702449 12.088582 12.874856 12.362903 39 H 8.225654 8.324241 9.632577 10.736065 10.666586 40 H 5.956978 6.242331 7.597634 8.579178 8.379462 41 H 2.148446 1.082393 2.149123 3.406434 3.874029 42 H 3.904722 3.402971 2.142311 1.083280 2.167457 43 H 3.408263 3.874831 3.383833 2.168140 1.083714 44 H 2.717363 3.948834 4.869510 4.918348 3.993727 45 H 3.455280 4.472091 5.686205 6.102545 5.402915 46 H 3.349336 3.706660 4.820929 5.535854 5.304265 47 H 4.013794 4.744484 5.677785 6.011138 5.453348 48 H 2.671630 3.188517 3.958904 4.303972 3.932615 31 32 33 34 35 31 C 0.000000 32 H 6.457787 0.000000 33 H 3.029098 4.159568 0.000000 34 H 4.437022 4.752166 4.785715 0.000000 35 H 2.789944 7.118763 4.789972 3.564834 0.000000 36 H 7.797332 8.753699 8.564563 5.355552 5.196011 37 H 9.076141 8.332601 9.233011 5.724032 6.794231 38 H 11.005065 9.057627 10.856212 7.096700 8.934924 39 H 9.492657 7.241799 9.427753 5.063174 8.095110 40 H 7.161197 6.333961 7.508428 2.832610 5.629747 41 H 3.371050 5.120786 3.973685 3.171815 4.516330 42 H 3.388556 7.893184 4.600816 6.931288 6.027082 43 H 2.132829 7.985837 4.027186 6.557306 4.527045 44 H 2.769382 5.163323 2.733704 3.600834 2.612657 45 H 4.086515 4.577043 3.814732 2.494738 3.079046 46 H 4.293963 7.238802 6.135129 2.706986 3.061441 47 H 4.451909 8.492516 6.783407 3.986958 2.521595 48 H 3.124268 7.760155 5.651448 3.790621 2.485267 36 37 38 39 40 36 H 0.000000 37 H 2.315274 0.000000 38 H 4.714777 2.469204 0.000000 39 H 6.283123 4.955940 4.294067 0.000000 40 H 4.739049 4.292468 4.957224 2.484997 0.000000 41 H 8.276991 8.887888 10.206958 7.511371 5.587594 42 H 11.070578 12.226605 13.949523 11.724759 9.606820 43 H 9.638187 11.069764 13.078860 11.608784 9.280231 44 H 6.002130 7.014526 8.977729 8.264167 6.074132 45 H 4.829231 5.449926 7.264009 6.600537 4.530354 46 H 5.805219 6.877219 8.460141 6.377891 4.027245 47 H 5.379530 6.977845 8.879935 7.538837 5.138326 48 H 6.705295 8.111657 9.932075 8.094683 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.285939 0.000000 43 H 4.957131 2.534172 0.000000 44 H 4.440416 5.913935 4.468639 0.000000 45 H 4.552706 7.156926 6.046759 1.780398 0.000000 46 H 3.536831 6.502000 6.140086 4.758517 4.363141 47 H 4.910515 6.935526 6.037265 4.945397 4.837595 48 H 3.527507 5.209669 4.643933 4.451592 4.741952 46 47 48 46 H 0.000000 47 H 1.778069 0.000000 48 H 1.774517 1.774246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2374945 0.0725865 0.0649112 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.1355573135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2023 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1495. Error on total polarization charges = 0.01072 SCF Done: E(RM062X) = -1794.88244364 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97225 -25.28149 -25.27020 -19.64731 -14.85505 Alpha occ. eigenvalues -- -14.79203 -14.78402 -14.77502 -14.75752 -10.64723 Alpha occ. eigenvalues -- -10.64317 -10.63696 -10.63551 -10.61948 -10.60491 Alpha occ. eigenvalues -- -10.60236 -10.60208 -10.60158 -10.59716 -10.59426 Alpha occ. eigenvalues -- -10.58728 -10.58236 -10.58070 -10.57976 -10.57926 Alpha occ. eigenvalues -- -10.57333 -10.57218 -10.57058 -10.56948 -10.56803 Alpha occ. eigenvalues -- -10.54505 -8.31847 -6.23815 -6.23591 -6.23410 Alpha occ. eigenvalues -- -1.37695 -1.37146 -1.20473 -1.16589 -1.09596 Alpha occ. eigenvalues -- -1.02634 -1.01771 -0.98829 -0.98736 -0.95246 Alpha occ. eigenvalues -- -0.92969 -0.90975 -0.90134 -0.87689 -0.86568 Alpha occ. eigenvalues -- -0.85868 -0.83925 -0.82582 -0.76797 -0.74816 Alpha occ. eigenvalues -- -0.73197 -0.72519 -0.71477 -0.71297 -0.69396 Alpha occ. eigenvalues -- -0.68146 -0.67321 -0.64301 -0.64036 -0.62825 Alpha occ. eigenvalues -- -0.62148 -0.61842 -0.60271 -0.59628 -0.58278 Alpha occ. eigenvalues -- -0.57632 -0.56819 -0.56403 -0.55266 -0.54319 Alpha occ. eigenvalues -- -0.53635 -0.53355 -0.52932 -0.52289 -0.51638 Alpha occ. eigenvalues -- -0.50850 -0.50594 -0.50357 -0.49495 -0.49232 Alpha occ. eigenvalues -- -0.48580 -0.47824 -0.47354 -0.46999 -0.46439 Alpha occ. eigenvalues -- -0.45274 -0.45079 -0.44429 -0.43823 -0.43309 Alpha occ. eigenvalues -- -0.42962 -0.42417 -0.42186 -0.41195 -0.40861 Alpha occ. eigenvalues -- -0.40688 -0.40283 -0.37415 -0.35748 -0.35704 Alpha occ. eigenvalues -- -0.35412 -0.34972 -0.34412 -0.32728 -0.32261 Alpha occ. eigenvalues -- -0.32007 -0.29967 -0.28326 Alpha virt. eigenvalues -- -0.03437 0.00085 0.00953 0.01771 0.02981 Alpha virt. eigenvalues -- 0.04817 0.05037 0.07520 0.07710 0.09748 Alpha virt. eigenvalues -- 0.11856 0.12682 0.13606 0.14280 0.14693 Alpha virt. eigenvalues -- 0.15688 0.16489 0.16980 0.17382 0.17908 Alpha virt. eigenvalues -- 0.18920 0.19104 0.19702 0.19982 0.20737 Alpha virt. eigenvalues -- 0.21029 0.21248 0.21831 0.22088 0.22367 Alpha virt. eigenvalues -- 0.22664 0.23282 0.23909 0.24478 0.25266 Alpha virt. eigenvalues -- 0.26263 0.26690 0.27043 0.27889 0.28585 Alpha virt. eigenvalues -- 0.28733 0.29740 0.30506 0.30947 0.32317 Alpha virt. eigenvalues -- 0.32697 0.33562 0.34060 0.34376 0.35850 Alpha virt. eigenvalues -- 0.36589 0.36831 0.38064 0.38918 0.40294 Alpha virt. eigenvalues -- 0.40779 0.42718 0.43156 0.43911 0.44584 Alpha virt. eigenvalues -- 0.47746 0.48001 0.48871 0.50467 0.51964 Alpha virt. eigenvalues -- 0.52998 0.53539 0.54038 0.54577 0.55430 Alpha virt. eigenvalues -- 0.55973 0.56879 0.57189 0.57295 0.57911 Alpha virt. eigenvalues -- 0.58336 0.59044 0.59187 0.60159 0.60732 Alpha virt. eigenvalues -- 0.60963 0.61657 0.61923 0.62388 0.62605 Alpha virt. eigenvalues -- 0.62817 0.63185 0.63312 0.63934 0.64222 Alpha virt. eigenvalues -- 0.64682 0.64998 0.65386 0.66285 0.66941 Alpha virt. eigenvalues -- 0.67894 0.68272 0.69497 0.69723 0.69981 Alpha virt. eigenvalues -- 0.70278 0.71095 0.71498 0.72558 0.73457 Alpha virt. eigenvalues -- 0.74373 0.74612 0.75045 0.76174 0.77202 Alpha virt. eigenvalues -- 0.77317 0.78153 0.78599 0.79938 0.81062 Alpha virt. eigenvalues -- 0.81395 0.81962 0.82549 0.82942 0.83326 Alpha virt. eigenvalues -- 0.83727 0.84074 0.84502 0.85125 0.85812 Alpha virt. eigenvalues -- 0.86594 0.86912 0.87077 0.87583 0.88411 Alpha virt. eigenvalues -- 0.88841 0.89117 0.89365 0.89991 0.90718 Alpha virt. eigenvalues -- 0.91293 0.91781 0.92275 0.92764 0.92828 Alpha virt. eigenvalues -- 0.93494 0.94140 0.94683 0.95368 0.96031 Alpha virt. eigenvalues -- 0.96804 0.97033 0.97951 0.98543 0.98789 Alpha virt. eigenvalues -- 0.99599 1.00480 1.00710 1.02231 1.03380 Alpha virt. eigenvalues -- 1.03983 1.05020 1.05771 1.06010 1.06545 Alpha virt. eigenvalues -- 1.07857 1.09619 1.10594 1.12315 1.13859 Alpha virt. eigenvalues -- 1.14673 1.15044 1.15291 1.16381 1.17390 Alpha virt. eigenvalues -- 1.17854 1.19594 1.20091 1.21372 1.21582 Alpha virt. eigenvalues -- 1.23146 1.23833 1.24980 1.25444 1.27109 Alpha virt. eigenvalues -- 1.28202 1.29071 1.29340 1.30769 1.31199 Alpha virt. eigenvalues -- 1.32153 1.33068 1.34385 1.35371 1.36525 Alpha virt. eigenvalues -- 1.37497 1.38022 1.39038 1.40011 1.40870 Alpha virt. eigenvalues -- 1.41579 1.41779 1.42539 1.43255 1.43584 Alpha virt. eigenvalues -- 1.43752 1.44136 1.44871 1.45203 1.46821 Alpha virt. eigenvalues -- 1.47343 1.47747 1.48836 1.50044 1.51242 Alpha virt. eigenvalues -- 1.51452 1.52581 1.54242 1.54817 1.55082 Alpha virt. eigenvalues -- 1.55878 1.56371 1.56877 1.58259 1.59287 Alpha virt. eigenvalues -- 1.59565 1.61708 1.63500 1.63822 1.66101 Alpha virt. eigenvalues -- 1.68297 1.70381 1.71173 1.71864 1.73306 Alpha virt. eigenvalues -- 1.73871 1.77337 1.79542 1.79737 1.80063 Alpha virt. eigenvalues -- 1.80598 1.81714 1.82053 1.83450 1.84244 Alpha virt. eigenvalues -- 1.84474 1.85086 1.86238 1.87238 1.87767 Alpha virt. eigenvalues -- 1.87971 1.89031 1.89550 1.90259 1.90500 Alpha virt. eigenvalues -- 1.91481 1.91839 1.92910 1.94405 1.95226 Alpha virt. eigenvalues -- 1.96416 1.96517 1.97039 1.97797 1.97912 Alpha virt. eigenvalues -- 1.98358 1.98707 1.99518 1.99885 2.00552 Alpha virt. eigenvalues -- 2.00919 2.00939 2.01811 2.02479 2.02987 Alpha virt. eigenvalues -- 2.04773 2.05370 2.05622 2.07019 2.08894 Alpha virt. eigenvalues -- 2.09357 2.09986 2.10712 2.11153 2.11711 Alpha virt. eigenvalues -- 2.13143 2.13811 2.14053 2.15067 2.15482 Alpha virt. eigenvalues -- 2.15799 2.17455 2.18503 2.19254 2.20175 Alpha virt. eigenvalues -- 2.20413 2.21734 2.24159 2.25712 2.26200 Alpha virt. eigenvalues -- 2.26413 2.27367 2.28295 2.29762 2.30289 Alpha virt. eigenvalues -- 2.30846 2.31400 2.31732 2.32522 2.33364 Alpha virt. eigenvalues -- 2.33965 2.35373 2.35609 2.36393 2.36740 Alpha virt. eigenvalues -- 2.37757 2.38261 2.38911 2.39717 2.40445 Alpha virt. eigenvalues -- 2.41970 2.42262 2.43119 2.43524 2.44164 Alpha virt. eigenvalues -- 2.44892 2.46060 2.46987 2.47106 2.48433 Alpha virt. eigenvalues -- 2.49974 2.51036 2.51713 2.51894 2.52615 Alpha virt. eigenvalues -- 2.53211 2.54053 2.54731 2.55377 2.56339 Alpha virt. eigenvalues -- 2.57774 2.58994 2.60059 2.60358 2.60710 Alpha virt. eigenvalues -- 2.61353 2.61916 2.63997 2.64833 2.65169 Alpha virt. eigenvalues -- 2.66138 2.66638 2.67234 2.67570 2.67719 Alpha virt. eigenvalues -- 2.68252 2.70680 2.71047 2.71625 2.72140 Alpha virt. eigenvalues -- 2.73922 2.75043 2.76437 2.77439 2.77872 Alpha virt. eigenvalues -- 2.79062 2.79287 2.81675 2.82986 2.84607 Alpha virt. eigenvalues -- 2.85202 2.85628 2.86370 2.87586 2.89129 Alpha virt. eigenvalues -- 2.90469 2.92229 2.92704 2.94075 2.95914 Alpha virt. eigenvalues -- 2.97396 2.98060 3.02944 3.04365 3.05420 Alpha virt. eigenvalues -- 3.07059 3.07972 3.09299 3.11622 3.14175 Alpha virt. eigenvalues -- 3.16937 3.17525 3.18653 3.19577 3.21375 Alpha virt. eigenvalues -- 3.22200 3.23870 3.26166 3.28640 3.31917 Alpha virt. eigenvalues -- 3.35181 3.36100 3.37496 3.38828 3.44769 Alpha virt. eigenvalues -- 3.45607 3.46779 3.47555 3.48931 3.50589 Alpha virt. eigenvalues -- 3.50753 3.56988 3.58188 3.78038 3.79097 Alpha virt. eigenvalues -- 3.82653 4.00272 4.04864 4.06647 4.07539 Alpha virt. eigenvalues -- 4.11137 4.12946 4.14290 4.16606 4.17083 Alpha virt. eigenvalues -- 4.19706 4.24010 4.26850 4.28092 4.32069 Alpha virt. eigenvalues -- 4.35000 4.39827 4.41703 4.43529 4.45160 Alpha virt. eigenvalues -- 4.46731 4.48502 4.54593 4.64541 4.65261 Alpha virt. eigenvalues -- 4.69866 4.76572 4.87956 4.91502 5.33527 Alpha virt. eigenvalues -- 5.77747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.269372 -0.000076 0.000000 -0.000311 -0.000010 -0.000003 2 F -0.000076 9.110287 0.000000 0.000019 -0.000033 -0.000001 3 F 0.000000 0.000000 9.102681 0.000000 -0.000000 -0.000000 4 O -0.000311 0.000019 0.000000 8.263206 -0.004106 0.002491 5 N -0.000010 -0.000033 -0.000000 -0.004106 6.771670 0.286886 6 N -0.000003 -0.000001 -0.000000 0.002491 0.286886 6.792125 7 N -0.000000 -0.000000 0.000000 -0.000086 -0.084515 -0.072079 8 N -0.087032 -0.000000 0.000000 -0.013811 0.000000 -0.000056 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000460 -0.127593 0.483916 11 C 0.000000 0.000019 -0.000002 0.001027 0.382489 -0.110394 12 C 0.001426 -0.006924 0.000000 -0.060116 0.238547 -0.053862 13 C 0.001436 0.003275 -0.000031 0.232507 -0.057084 -0.002765 14 C -0.057337 -0.008472 0.000000 -0.054166 0.004271 -0.000009 15 C 0.000202 -0.000058 -0.000000 -0.006271 -0.000105 0.000000 16 C 0.333172 0.000275 -0.000000 -0.008136 0.000080 -0.000041 17 C 0.319953 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080150 0.000000 0.000000 0.000429 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003908 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000227 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000197 -0.064175 0.003431 -0.055018 -0.005832 0.000023 27 C 0.000004 0.002700 -0.040304 -0.009351 0.000689 0.000022 28 C 0.000000 -0.000024 0.284949 0.000660 0.000003 0.000002 29 C 0.000000 0.002763 -0.044761 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043852 0.003201 -0.000059 0.000002 0.000001 31 C -0.000029 0.279527 0.000139 0.002888 -0.001209 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005302 -0.047231 33 H -0.000000 -0.000143 -0.000001 0.000037 -0.043893 0.002911 34 H 0.000731 0.000002 -0.000000 0.289474 -0.001009 0.003831 35 H -0.001862 0.014721 -0.000000 0.003356 0.000008 -0.000001 36 H -0.027840 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000021 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000037 -0.000000 0.000000 0.000090 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000972 0.012575 -0.000072 0.000017 42 H -0.000000 -0.000018 -0.001142 0.000000 0.000000 0.000000 43 H 0.000000 -0.000218 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000119 0.013114 -0.000000 0.003193 -0.032617 0.002846 45 H -0.000974 0.000129 -0.000000 -0.002307 -0.035615 0.004695 46 H 0.000175 -0.000006 0.000000 0.011186 -0.000002 -0.000000 47 H 0.002632 -0.000001 0.000000 0.000198 0.000001 -0.000000 48 H -0.000239 0.000040 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087032 -0.000000 -0.000000 0.000000 0.001426 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006924 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000086 -0.013811 -0.000000 0.000460 0.001027 -0.060116 5 N -0.084515 0.000000 0.000000 -0.127593 0.382489 0.238547 6 N -0.072079 -0.000056 -0.000000 0.483916 -0.110394 -0.053862 7 N 6.773903 0.000000 0.000000 0.457585 0.516999 0.005745 8 N 0.000000 6.971535 -0.000000 0.000000 -0.000004 -0.006390 9 N 0.000000 -0.000000 6.717021 -0.000000 -0.000000 0.000000 10 C 0.457585 0.000000 -0.000000 4.701932 -0.126911 0.008482 11 C 0.516999 -0.000004 -0.000000 -0.126911 4.690945 -0.036637 12 C 0.005745 -0.006390 0.000000 0.008482 -0.036637 5.046837 13 C 0.000053 -0.002458 -0.000000 0.000293 -0.005087 0.342595 14 C -0.000001 -0.064134 0.000000 0.000006 0.000160 -0.070887 15 C 0.000000 -0.004730 -0.000000 -0.000000 -0.000001 0.005179 16 C -0.000000 0.419356 0.000000 0.000001 -0.000010 -0.008057 17 C 0.000000 -0.111553 -0.000000 0.000000 0.000000 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35 H 0.000005 0.000770 0.000126 0.004639 -0.003221 -0.003221 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000002 42 H -0.004414 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508008 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.516390 -0.017922 -0.000010 -0.000001 -0.000006 45 H -0.000000 -0.017922 0.519017 -0.000009 -0.000003 -0.000002 46 H 0.000000 -0.000010 -0.000009 0.549868 -0.026120 -0.025307 47 H -0.000000 -0.000001 -0.000003 -0.026120 0.551071 -0.024950 48 H -0.000001 -0.000006 -0.000002 -0.025307 -0.024950 0.552010 Mulliken charges: 1 1 S 0.322629 2 F -0.302854 3 F -0.307172 4 O -0.610031 5 N -0.296274 6 N -0.293305 7 N -0.528254 8 N -0.525593 9 N -0.518758 10 C 0.190446 11 C 0.280142 12 C -0.098213 13 C 0.264119 14 C -0.146515 15 C -0.342149 16 C 0.059630 17 C -0.383012 18 C 0.248616 19 C 0.262378 20 C 0.068286 21 C -0.152826 22 C -0.111688 23 C 0.041187 24 C -0.108507 25 C -0.143847 26 C -0.039212 27 C -0.176471 28 C 0.345653 29 C -0.178226 30 C -0.169280 31 C 0.308291 32 H 0.163253 33 H 0.184359 34 H 0.359737 35 H 0.156232 36 H 0.206683 37 H 0.159726 38 H 0.174187 39 H 0.173212 40 H 0.164340 41 H 0.176546 42 H 0.171755 43 H 0.174689 44 H 0.178353 45 H 0.172925 46 H 0.143235 47 H 0.141442 48 H 0.140135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322629 2 F -0.302854 3 F -0.307172 4 O -0.250294 5 N -0.296274 6 N -0.293305 7 N -0.528254 8 N -0.525593 9 N -0.518758 10 C 0.353699 11 C 0.464501 12 C 0.253065 13 C 0.264119 14 C 0.009717 15 C 0.082663 16 C 0.059630 17 C -0.176329 18 C 0.248616 19 C 0.262378 20 C 0.068286 21 C 0.006900 22 C 0.062499 23 C 0.041187 24 C 0.064704 25 C 0.020493 26 C -0.039212 27 C 0.000075 28 C 0.345653 29 C -0.006471 30 C 0.005410 31 C 0.308291 Electronic spatial extent (au): = 99874.4281 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8680 Y= 0.9688 Z= -3.0477 Tot= 11.3287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7221 YY= -187.0573 ZZ= -230.7036 XY= -89.8585 XZ= -81.7132 YZ= -6.0860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7723 YY= 18.4370 ZZ= -25.2093 XY= -89.8585 XZ= -81.7132 YZ= -6.0860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.3222 YYY= -4933.3892 ZZZ= -3872.9247 XYY= -937.4260 XXY= -1665.0909 XXZ= -1189.9092 XZZ= -924.5464 YZZ= -1552.1795 YYZ= -1174.7701 XYZ= -511.6997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4042.2875 YYYY= -90676.4774 ZZZZ= -58598.4002 XXXY= -2131.0469 XXXZ= -2681.3714 YYYX= -11014.1364 YYYZ= -26533.6054 ZZZX= -11701.3666 ZZZY= -23811.5481 XXYY= -16010.7748 XXZZ= -10656.8287 YYZZ= -21490.4496 XXYZ= -8333.8083 YYXZ= -4549.3247 ZZXY= -5029.6257 N-N= 3.128135557314D+03 E-N=-1.045635832091D+04 KE= 1.782471277772D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001044629 -0.000547289 0.000529099 2 9 0.001489558 -0.000465089 -0.000699551 3 9 0.003236234 -0.000847990 -0.001766288 4 8 0.003532171 0.000048989 0.000794431 5 7 0.001562254 0.002089448 -0.002185392 6 7 0.000638136 0.001556044 -0.001334858 7 7 0.003049628 0.000000131 0.001242739 8 7 0.002269948 0.000007687 -0.000527227 9 7 0.001150846 -0.000595048 0.000989800 10 6 0.002952836 0.000056755 0.001712027 11 6 -0.005855026 -0.002727993 -0.000065933 12 6 -0.003067102 -0.001040390 -0.000068062 13 6 -0.002281225 0.000659468 -0.000934272 14 6 -0.000039746 0.000464694 0.000146429 15 6 0.000174061 0.000235274 -0.000163796 16 6 -0.002016488 0.000514648 0.000312935 17 6 -0.000201898 -0.000036427 -0.000125762 18 6 -0.000403594 0.000326930 -0.000207531 19 6 -0.001594976 0.000890108 -0.001544419 20 6 -0.000389467 0.000044658 -0.000353537 21 6 -0.000933578 0.000611606 0.000912580 22 6 -0.000114993 -0.000114823 0.001624657 23 6 -0.000438051 0.000244009 -0.000338392 24 6 0.001779320 -0.000647015 -0.000730146 25 6 0.000533755 -0.000096137 -0.000370716 26 6 -0.000211735 0.000199387 0.000572399 27 6 0.000673442 0.000222133 -0.000440576 28 6 -0.003840867 0.000898008 0.002361885 29 6 0.000516933 -0.000107676 -0.000372480 30 6 -0.000215449 0.000067549 -0.000054214 31 6 -0.001068705 0.000321417 0.000511449 32 1 0.000423103 0.000018825 0.000257938 33 1 -0.000328287 0.000037628 0.000360350 34 1 -0.001581239 -0.001478701 0.000581161 35 1 0.000358699 -0.000374972 0.000146630 36 1 -0.000480075 0.000196062 0.000129490 37 1 0.000208802 -0.000369511 0.000204000 38 1 -0.000582503 0.000236933 -0.000126272 39 1 -0.000116146 0.000031381 -0.000503397 40 1 0.000412425 -0.000304710 0.000106326 41 1 -0.000060189 -0.000223009 -0.000511371 42 1 -0.000410153 0.000177976 -0.000069299 43 1 0.000226822 0.000021506 -0.000240617 44 1 0.000526162 -0.000258506 0.000538755 45 1 -0.000477366 0.000188756 -0.000304635 46 1 -0.000029770 -0.000433528 0.000064545 47 1 0.000209620 0.000348070 0.000018997 48 1 -0.000230757 -0.000047264 -0.000079880 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855026 RMS 0.001154301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004970483 RMS 0.000725654 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 0.00309 0.00448 0.00682 Eigenvalues --- 0.01096 0.01106 0.01246 0.01458 0.01574 Eigenvalues --- 0.01574 0.01675 0.01694 0.01707 0.01793 Eigenvalues --- 0.02018 0.02098 0.02106 0.02152 0.02157 Eigenvalues --- 0.02176 0.02186 0.02186 0.02203 0.02209 Eigenvalues --- 0.02212 0.02216 0.02224 0.02235 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02278 0.02368 Eigenvalues --- 0.02460 0.02523 0.02557 0.04070 0.04360 Eigenvalues --- 0.04658 0.04962 0.05397 0.05593 0.05682 Eigenvalues --- 0.05781 0.05906 0.07389 0.09375 0.12719 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16330 Eigenvalues --- 0.16524 0.17289 0.17774 0.22000 0.22013 Eigenvalues --- 0.22381 0.22971 0.23132 0.23501 0.23683 Eigenvalues --- 0.23963 0.24000 0.24600 0.24900 0.24977 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.26785 0.27596 0.29009 Eigenvalues --- 0.29980 0.31006 0.31719 0.33061 0.34384 Eigenvalues --- 0.34531 0.34538 0.34576 0.34593 0.34637 Eigenvalues --- 0.35235 0.35382 0.35489 0.35494 0.35529 Eigenvalues --- 0.35549 0.35601 0.35707 0.35782 0.35973 Eigenvalues --- 0.36052 0.38903 0.39735 0.41921 0.42520 Eigenvalues --- 0.42913 0.43223 0.45405 0.45751 0.45776 Eigenvalues --- 0.46728 0.46836 0.46889 0.47031 0.47222 Eigenvalues --- 0.47798 0.47976 0.48135 0.49444 0.52151 Eigenvalues --- 0.53036 0.53884 0.54242 0.57423 0.58775 Eigenvalues --- 0.62202 0.64416 1.29606 RFO step: Lambda=-8.07645674D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05572399 RMS(Int)= 0.00068852 Iteration 2 RMS(Cart)= 0.00114467 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00059 0.00000 -0.00190 -0.00189 3.28248 R2 3.24715 -0.00081 0.00000 -0.00255 -0.00256 3.24459 R3 2.56137 -0.00169 0.00000 -0.00313 -0.00313 2.55824 R4 2.53040 0.00376 0.00000 0.00655 0.00655 2.53695 R5 2.64808 0.00261 0.00000 0.00573 0.00573 2.65381 R6 1.83620 0.00116 0.00000 0.00218 0.00218 1.83838 R7 2.54677 0.00175 0.00000 0.00280 0.00280 2.54957 R8 2.54838 -0.00299 0.00000 -0.00563 -0.00563 2.54275 R9 2.73072 0.00265 0.00000 0.00679 0.00679 2.73752 R10 2.49255 0.00033 0.00000 0.00056 0.00057 2.49312 R11 2.56889 0.00019 0.00000 0.00072 0.00073 2.56962 R12 2.48717 0.00497 0.00000 0.00806 0.00806 2.49523 R13 2.45624 0.00097 0.00000 0.00151 0.00151 2.45775 R14 2.60958 0.00046 0.00000 0.00104 0.00104 2.61062 R15 2.18690 0.00163 0.00000 0.00125 0.00125 2.18815 R16 2.04124 0.00050 0.00000 0.00138 0.00138 2.04262 R17 2.04424 -0.00006 0.00000 -0.00015 -0.00015 2.04409 R18 2.93031 0.00001 0.00000 0.00002 0.00002 2.93033 R19 2.06368 -0.00068 0.00000 -0.00197 -0.00197 2.06171 R20 2.06341 -0.00030 0.00000 -0.00086 -0.00086 2.06255 R21 2.94875 -0.00077 0.00000 -0.00288 -0.00288 2.94587 R22 2.88004 0.00077 0.00000 0.00257 0.00257 2.88261 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89984 R24 2.84662 -0.00013 0.00000 -0.00042 -0.00042 2.84620 R25 2.06687 -0.00053 0.00000 -0.00153 -0.00153 2.06534 R26 2.06269 0.00021 0.00000 0.00062 0.00062 2.06331 R27 2.06442 -0.00036 0.00000 -0.00105 -0.00105 2.06338 R28 2.06431 0.00006 0.00000 0.00017 0.00017 2.06448 R29 2.58263 0.00034 0.00000 0.00065 0.00065 2.58328 R30 2.04001 0.00032 0.00000 0.00088 0.00088 2.04088 R31 2.78595 -0.00012 0.00000 -0.00033 -0.00033 2.78561 R32 2.71915 -0.00076 0.00000 -0.00192 -0.00192 2.71723 R33 2.64534 0.00120 0.00000 0.00263 0.00263 2.64797 R34 2.64421 0.00138 0.00000 0.00301 0.00301 2.64722 R35 2.61858 -0.00008 0.00000 -0.00016 -0.00016 2.61842 R36 2.05058 -0.00024 0.00000 -0.00069 -0.00069 2.04989 R37 2.64404 0.00112 0.00000 0.00245 0.00245 2.64649 R38 2.04880 -0.00003 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00090 0.00000 0.00195 0.00195 2.64430 R40 2.62084 -0.00027 0.00000 -0.00058 -0.00058 2.62025 R41 2.04888 0.00006 0.00000 0.00018 0.00018 2.04906 R42 2.04824 -0.00004 0.00000 -0.00011 -0.00011 2.04813 R43 2.63417 0.00069 0.00000 0.00150 0.00150 2.63567 R44 2.63547 0.00009 0.00000 0.00024 0.00024 2.63571 R45 2.62089 -0.00019 0.00000 -0.00042 -0.00042 2.62047 R46 2.04543 -0.00011 0.00000 -0.00031 -0.00031 2.04512 R47 2.61927 -0.00010 0.00000 -0.00024 -0.00024 2.61903 R48 2.62887 -0.00018 0.00000 -0.00039 -0.00039 2.62848 R49 2.04710 0.00009 0.00000 0.00024 0.00024 2.04734 R50 2.61612 0.00037 0.00000 0.00079 0.00079 2.61691 R51 2.04792 -0.00007 0.00000 -0.00021 -0.00021 2.04771 A1 1.56061 0.00034 0.00000 0.00085 0.00085 1.56146 A2 1.87819 -0.00146 0.00000 -0.00909 -0.00909 1.86910 A3 1.91363 -0.00045 0.00000 -0.00261 -0.00262 1.91102 A4 2.10013 0.00176 0.00000 0.00758 0.00758 2.10771 A5 2.26594 -0.00131 0.00000 -0.00470 -0.00470 2.26125 A6 1.78702 0.00240 0.00000 0.00886 0.00887 1.79589 A7 1.78578 0.00101 0.00000 0.00600 0.00599 1.79177 A8 1.95630 -0.00103 0.00000 -0.00360 -0.00360 1.95270 A9 2.01069 -0.00248 0.00000 -0.01025 -0.01024 2.00044 A10 2.12276 0.00122 0.00000 0.00501 0.00500 2.12776 A11 2.14972 0.00126 0.00000 0.00524 0.00524 2.15496 A12 1.92757 -0.00048 0.00000 -0.00194 -0.00195 1.92562 A13 2.14218 -0.00009 0.00000 -0.00109 -0.00108 2.14109 A14 2.21343 0.00057 0.00000 0.00301 0.00301 2.21644 A15 1.94354 -0.00075 0.00000 -0.00294 -0.00294 1.94060 A16 1.91151 -0.00022 0.00000 -0.00432 -0.00432 1.90720 A17 1.85349 0.00073 0.00000 0.00716 0.00716 1.86065 A18 1.92741 0.00061 0.00000 0.00247 0.00246 1.92987 A19 1.92005 -0.00001 0.00000 0.00101 0.00101 1.92105 A20 1.90620 -0.00035 0.00000 -0.00332 -0.00332 1.90288 A21 1.91853 0.00003 0.00000 -0.00311 -0.00316 1.91538 A22 1.92935 -0.00052 0.00000 -0.00625 -0.00630 1.92306 A23 1.86258 0.00045 0.00000 0.00758 0.00759 1.87017 A24 1.92410 -0.00036 0.00000 -0.00535 -0.00538 1.91872 A25 1.90200 -0.00012 0.00000 0.00165 0.00167 1.90367 A26 1.92619 0.00056 0.00000 0.00597 0.00599 1.93218 A27 1.93463 0.00053 0.00000 0.00170 0.00169 1.93632 A28 1.92944 -0.00131 0.00000 -0.00979 -0.00979 1.91965 A29 1.88784 0.00037 0.00000 0.00414 0.00414 1.89198 A30 1.91100 0.00055 0.00000 0.00154 0.00153 1.91253 A31 1.91178 -0.00044 0.00000 -0.00020 -0.00021 1.91157 A32 1.88838 0.00030 0.00000 0.00272 0.00272 1.89110 A33 1.91253 0.00045 0.00000 0.00361 0.00361 1.91614 A34 1.92825 -0.00042 0.00000 -0.00380 -0.00380 1.92445 A35 1.92766 0.00011 0.00000 0.00102 0.00102 1.92867 A36 1.90251 -0.00010 0.00000 -0.00137 -0.00136 1.90114 A37 1.89699 -0.00002 0.00000 0.00221 0.00220 1.89919 A38 1.89539 -0.00001 0.00000 -0.00166 -0.00166 1.89373 A39 1.98712 0.00037 0.00000 0.00167 0.00166 1.98878 A40 2.12727 0.00098 0.00000 0.00390 0.00388 2.13115 A41 2.16861 -0.00135 0.00000 -0.00537 -0.00540 2.16321 A42 1.92652 -0.00020 0.00000 -0.00116 -0.00116 1.92536 A43 2.11383 -0.00032 0.00000 -0.00199 -0.00199 2.11184 A44 2.24248 0.00052 0.00000 0.00326 0.00326 2.24574 A45 1.99416 0.00052 0.00000 0.00225 0.00225 1.99641 A46 2.08438 -0.00021 0.00000 -0.00091 -0.00091 2.08348 A47 2.20452 -0.00031 0.00000 -0.00131 -0.00131 2.20322 A48 2.11273 -0.00039 0.00000 -0.00161 -0.00161 2.11112 A49 2.09032 -0.00012 0.00000 -0.00054 -0.00054 2.08978 A50 2.08013 0.00050 0.00000 0.00215 0.00215 2.08228 A51 2.10617 -0.00035 0.00000 -0.00136 -0.00136 2.10481 A52 2.09520 0.00053 0.00000 0.00290 0.00290 2.09810 A53 2.08160 -0.00018 0.00000 -0.00147 -0.00147 2.08013 A54 2.08888 -0.00059 0.00000 -0.00244 -0.00244 2.08644 A55 2.10596 -0.00036 0.00000 -0.00284 -0.00284 2.10312 A56 2.08829 0.00095 0.00000 0.00529 0.00529 2.09359 A57 2.09159 -0.00044 0.00000 -0.00183 -0.00183 2.08976 A58 2.09516 -0.00084 0.00000 -0.00342 -0.00342 2.09174 A59 2.09642 0.00128 0.00000 0.00525 0.00525 2.10167 A60 2.09064 -0.00090 0.00000 -0.00395 -0.00395 2.08670 A61 2.08812 0.00097 0.00000 0.00521 0.00521 2.09333 A62 2.10442 -0.00007 0.00000 -0.00127 -0.00127 2.10315 A63 2.10404 0.00005 0.00000 0.00036 0.00036 2.10440 A64 2.07975 0.00050 0.00000 0.00308 0.00308 2.08283 A65 2.09937 -0.00055 0.00000 -0.00345 -0.00345 2.09593 A66 2.10405 0.00084 0.00000 0.00333 0.00333 2.10738 A67 2.13002 -0.00017 0.00000 -0.00071 -0.00071 2.12931 A68 2.04840 -0.00067 0.00000 -0.00247 -0.00247 2.04593 A69 2.08858 0.00005 0.00000 0.00026 0.00025 2.08883 A70 2.09148 0.00037 0.00000 0.00239 0.00238 2.09386 A71 2.10304 -0.00042 0.00000 -0.00255 -0.00256 2.10048 A72 2.07210 -0.00068 0.00000 -0.00267 -0.00267 2.06943 A73 2.07311 0.00017 0.00000 0.00071 0.00071 2.07382 A74 2.13796 0.00051 0.00000 0.00196 0.00196 2.13992 A75 2.06519 -0.00036 0.00000 -0.00172 -0.00172 2.06346 A76 2.09184 0.00063 0.00000 0.00366 0.00366 2.09550 A77 2.12615 -0.00027 0.00000 -0.00193 -0.00193 2.12422 A78 2.07831 0.00003 0.00000 0.00015 0.00015 2.07845 A79 2.12669 -0.00034 0.00000 -0.00212 -0.00212 2.12457 A80 2.07819 0.00031 0.00000 0.00197 0.00197 2.08016 A81 2.08081 -0.00054 0.00000 -0.00222 -0.00222 2.07859 A82 2.05438 0.00011 0.00000 0.00037 0.00037 2.05474 A83 2.14793 0.00043 0.00000 0.00184 0.00184 2.14977 A84 3.13963 0.00012 0.00000 0.00726 0.00726 3.14689 A85 3.14433 -0.00013 0.00000 -0.00784 -0.00784 3.13649 D1 -0.00163 -0.00001 0.00000 -0.00191 -0.00192 -0.00355 D2 3.12019 0.00011 0.00000 0.00855 0.00858 3.12877 D3 0.00778 0.00001 0.00000 0.00102 0.00103 0.00881 D4 -3.10728 -0.00009 0.00000 -0.00331 -0.00330 -3.11058 D5 1.10569 0.00072 0.00000 0.05227 0.05228 1.15797 D6 -1.02236 0.00149 0.00000 0.06519 0.06518 -0.95718 D7 -3.11739 0.00085 0.00000 0.05690 0.05691 -3.06048 D8 0.01017 -0.00004 0.00000 -0.00283 -0.00284 0.00733 D9 3.07070 -0.00008 0.00000 0.00001 0.00001 3.07072 D10 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-0.00142 0.00996 D29 3.13769 0.00003 0.00000 0.00101 0.00101 3.13870 D30 0.89196 0.00091 0.00000 0.07313 0.07313 0.96509 D31 3.02314 0.00004 0.00000 0.05971 0.05972 3.08285 D32 -1.14358 0.00043 0.00000 0.06481 0.06481 -1.07878 D33 3.01967 0.00053 0.00000 0.06734 0.06734 3.08701 D34 -1.13234 -0.00033 0.00000 0.05392 0.05392 -1.07842 D35 0.98412 0.00005 0.00000 0.05902 0.05901 1.04314 D36 -1.15813 0.00048 0.00000 0.06545 0.06544 -1.09269 D37 0.97304 -0.00039 0.00000 0.05203 0.05203 1.02507 D38 3.08951 -0.00001 0.00000 0.05712 0.05712 -3.13656 D39 -0.98940 -0.00048 0.00000 -0.02372 -0.02370 -1.01310 D40 1.13300 -0.00032 0.00000 -0.02726 -0.02724 1.10576 D41 -3.08559 -0.00049 0.00000 -0.02710 -0.02709 -3.11267 D42 -3.11417 0.00006 0.00000 -0.01207 -0.01208 -3.12626 D43 -0.99177 0.00022 0.00000 -0.01561 -0.01562 -1.00739 D44 1.07283 0.00006 0.00000 -0.01545 -0.01547 1.05736 D45 1.06702 0.00009 0.00000 -0.01452 -0.01453 1.05250 D46 -3.09376 0.00025 0.00000 -0.01807 -0.01807 -3.11183 D47 -1.02916 0.00008 0.00000 -0.01791 -0.01792 -1.04708 D48 -0.04061 0.00007 0.00000 0.02728 0.02729 -0.01332 D49 -3.14056 0.00002 0.00000 0.02287 0.02288 -3.11768 D50 2.03032 0.00030 0.00000 0.02869 0.02869 2.05901 D51 -1.06963 0.00024 0.00000 0.02428 0.02428 -1.04535 D52 -2.13768 0.00012 0.00000 0.02688 0.02687 -2.11081 D53 1.04556 0.00006 0.00000 0.02247 0.02246 1.06801 D54 1.00714 -0.00031 0.00000 0.00355 0.00356 1.01070 D55 3.10364 -0.00041 0.00000 0.00178 0.00178 3.10542 D56 -1.08216 -0.00063 0.00000 -0.00209 -0.00210 -1.08426 D57 -1.12605 0.00062 0.00000 0.01370 0.01371 -1.11234 D58 0.97045 0.00052 0.00000 0.01193 0.01193 0.98238 D59 3.06784 0.00030 0.00000 0.00805 0.00805 3.07589 D60 3.08899 0.00019 0.00000 0.00960 0.00960 3.09859 D61 -1.09770 0.00009 0.00000 0.00783 0.00783 -1.08987 D62 0.99969 -0.00013 0.00000 0.00395 0.00395 1.00364 D63 2.36727 -0.00000 0.00000 0.01882 0.01882 2.38609 D64 -0.79620 0.00016 0.00000 0.03049 0.03048 -0.76572 D65 -1.77963 0.00017 0.00000 0.01555 0.01555 -1.76408 D66 1.34009 0.00033 0.00000 0.02721 0.02721 1.36730 D67 0.30300 0.00012 0.00000 0.01779 0.01780 0.32079 D68 -2.86047 0.00028 0.00000 0.02946 0.02946 -2.83101 D69 -0.01238 -0.00001 0.00000 -0.00005 -0.00005 -0.01243 D70 -3.13746 -0.00005 0.00000 -0.00268 -0.00268 -3.14014 D71 3.10020 0.00008 0.00000 0.00458 0.00459 3.10479 D72 -0.02487 0.00005 0.00000 0.00195 0.00196 -0.02292 D73 2.84636 0.00001 0.00000 0.00188 0.00188 2.84824 D74 -0.29833 0.00004 0.00000 0.00328 0.00328 -0.29504 D75 -0.31252 0.00006 0.00000 0.00466 0.00466 -0.30786 D76 2.82598 0.00008 0.00000 0.00607 0.00606 2.83204 D77 3.12487 0.00004 0.00000 0.00216 0.00215 3.12703 D78 -0.03929 0.00013 0.00000 0.00600 0.00600 -0.03329 D79 -0.01365 0.00002 0.00000 0.00077 0.00076 -0.01289 D80 3.10537 0.00010 0.00000 0.00461 0.00461 3.10998 D81 -3.12819 -0.00005 0.00000 -0.00247 -0.00247 -3.13066 D82 0.00702 -0.00008 0.00000 -0.00367 -0.00367 0.00335 D83 0.01037 -0.00003 0.00000 -0.00110 -0.00110 0.00927 D84 -3.13761 -0.00005 0.00000 -0.00230 -0.00230 -3.13990 D85 0.00699 0.00001 0.00000 0.00045 0.00044 0.00744 D86 3.13807 0.00004 0.00000 0.00159 0.00159 3.13965 D87 -3.11220 -0.00008 0.00000 -0.00342 -0.00342 -3.11562 D88 0.01887 -0.00005 0.00000 -0.00228 -0.00228 0.01659 D89 3.14101 -0.00003 0.00000 -0.00118 -0.00118 3.13982 D90 0.00305 -0.00003 0.00000 -0.00135 -0.00134 0.00170 D91 0.00982 -0.00005 0.00000 -0.00227 -0.00227 0.00755 D92 -3.12813 -0.00005 0.00000 -0.00243 -0.00243 -3.13056 D93 3.13897 0.00002 0.00000 0.00085 0.00085 3.13981 D94 -0.00047 0.00005 0.00000 0.00246 0.00246 0.00200 D95 -0.00627 0.00002 0.00000 0.00101 0.00101 -0.00526 D96 3.13748 0.00006 0.00000 0.00263 0.00263 3.14011 D97 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00030 D98 -3.13565 0.00003 0.00000 0.00140 0.00140 -3.13425 D99 3.13889 -0.00003 0.00000 -0.00141 -0.00140 3.13749 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00006 0.00000 -0.00364 -0.00365 -3.10739 D102 0.02393 0.00012 0.00000 0.00426 0.00427 0.02819 D103 -0.00189 0.00000 0.00000 0.00060 0.00059 -0.00130 D104 3.12577 0.00018 0.00000 0.00850 0.00851 3.13428 D105 -0.02753 0.00011 0.00000 0.00509 0.00509 -0.02244 D106 3.10060 0.00008 0.00000 0.00363 0.00363 3.10423 D107 -3.12874 0.00002 0.00000 0.00069 0.00069 -3.12805 D108 -0.00061 -0.00001 0.00000 -0.00077 -0.00077 -0.00138 D109 -3.14080 -0.00003 0.00000 -0.00142 -0.00142 3.14097 D110 0.00323 0.00000 0.00000 -0.00015 -0.00015 0.00308 D111 0.01481 -0.00022 0.00000 -0.00941 -0.00940 0.00541 D112 -3.12434 -0.00018 0.00000 -0.00814 -0.00813 -3.13247 D113 -3.14109 0.00003 0.00000 0.00111 0.00111 -3.13997 D114 -0.00174 0.00005 0.00000 0.00205 0.00205 0.00031 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00002 0.00000 0.00077 0.00077 3.13819 D117 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00059 D118 3.14034 -0.00002 0.00000 -0.00061 -0.00061 3.13973 D119 -3.13990 -0.00002 0.00000 -0.00095 -0.00095 -3.14085 D120 0.00103 -0.00004 0.00000 -0.00157 -0.00157 -0.00054 D121 3.13020 -0.00002 0.00000 -0.00099 -0.00099 3.12922 D122 0.00188 0.00001 0.00000 0.00047 0.00047 0.00235 D123 -0.01075 -0.00001 0.00000 -0.00038 -0.00038 -0.01113 D124 -3.13907 0.00002 0.00000 0.00107 0.00107 -3.13800 Item Value Threshold Converged? Maximum Force 0.004970 0.000002 NO RMS Force 0.000726 0.000001 NO Maximum Displacement 0.247221 0.000006 NO RMS Displacement 0.055851 0.000004 NO Predicted change in Energy=-4.276995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990209 7.875730 6.638866 2 9 0 -1.987333 10.852059 2.914333 3 9 0 2.346507 9.527746 -0.051064 4 8 0 1.072698 8.366113 4.436596 5 7 0 1.127533 11.128398 5.069755 6 7 0 2.174875 10.846666 5.872232 7 7 0 2.720647 12.477832 4.414307 8 7 0 -0.490594 7.356845 6.479331 9 7 0 3.755327 4.330027 12.043292 10 6 0 3.104645 11.680220 5.446475 11 6 0 1.473494 12.098554 4.203930 12 6 0 -0.096767 10.358379 5.151564 13 6 0 -0.064456 9.149495 4.180943 14 6 0 -1.356486 8.294533 4.353655 15 6 0 -1.338549 7.078318 3.418090 16 6 0 -1.480232 7.831252 5.781425 17 6 0 -2.210984 7.203982 8.013467 18 6 0 -0.884185 7.000548 7.754726 19 6 0 2.967713 4.781782 11.324708 20 6 0 0.109333 6.438756 8.687590 21 6 0 -0.142099 6.390359 10.065243 22 6 0 0.789875 5.844979 10.933513 23 6 0 1.996735 5.346639 10.427106 24 6 0 2.264565 5.398968 9.054671 25 6 0 1.323104 5.942996 8.194273 26 6 0 0.055329 9.662691 2.749452 27 6 0 1.163843 9.340214 1.966835 28 6 0 1.269853 9.851992 0.682403 29 6 0 0.311556 10.686778 0.129591 30 6 0 -0.797904 11.016293 0.901085 31 6 0 -0.903686 10.501803 2.182417 32 1 0 4.086734 11.718891 5.896327 33 1 0 0.791099 12.488677 3.460841 34 1 0 0.959967 7.978829 5.321861 35 1 0 -2.219717 8.922684 4.119650 36 1 0 -2.765144 6.980271 8.913043 37 1 0 -1.064407 6.796715 10.466393 38 1 0 0.594490 5.809962 11.999326 39 1 0 3.202102 5.012109 8.671127 40 1 0 1.518769 5.981620 7.128957 41 1 0 1.938435 8.697918 2.365184 42 1 0 0.437696 11.065729 -0.877511 43 1 0 -1.580270 11.665524 0.526121 44 1 0 -0.945493 11.006602 4.928467 45 1 0 -0.177219 10.008942 6.182435 46 1 0 -0.453934 6.470606 3.618814 47 1 0 -2.230390 6.467994 3.574140 48 1 0 -1.316227 7.398990 2.373975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872006 0.000000 3 F 8.715783 5.415677 0.000000 4 O 4.647331 4.226228 4.807398 0.000000 5 N 5.477022 3.797973 5.501888 2.834452 0.000000 6 N 6.007686 5.106190 6.070786 3.070666 1.349173 7 N 7.664326 5.201744 5.364935 4.429725 2.188286 8 N 2.557883 5.212097 7.443656 2.763200 4.339338 9 N 9.342488 12.603687 13.239128 9.019330 10.087288 10 C 7.283075 5.746811 5.952382 4.016462 2.086958 11 C 6.609524 3.897966 5.047394 3.761102 1.345564 12 C 4.092386 2.970381 5.807485 2.418254 1.448632 13 C 4.027890 2.863648 4.885253 1.404338 2.475254 14 C 2.840183 3.001758 5.885110 2.431653 3.835876 15 C 3.706379 3.862099 5.622665 2.917170 5.021225 16 C 1.737013 4.195550 7.179134 2.934637 4.263577 17 C 1.716964 6.273727 9.550250 4.992707 5.933985 18 C 2.538981 6.283350 8.817850 4.087071 5.319326 19 C 8.186969 11.495006 12.341729 7.992785 9.098915 20 C 3.983631 7.563315 9.534720 4.765892 6.009842 21 C 4.696607 8.628277 10.880075 6.087775 7.001135 22 C 6.070995 9.853476 11.689603 6.974671 7.900139 23 C 6.754012 10.130361 11.286986 6.771800 7.930036 24 C 6.291511 9.247626 9.998397 5.617038 7.070981 25 C 4.975883 7.933199 9.048943 4.478206 6.057165 26 C 5.253196 2.369441 3.620856 2.358518 2.946476 27 C 6.420961 3.621234 2.346440 2.656483 3.581485 28 C 7.585065 4.073194 1.342495 4.042360 4.571468 29 C 7.821401 3.614830 2.348833 4.951274 5.026536 30 C 6.898657 2.344116 3.606893 4.798171 4.593221 31 C 5.577614 1.353762 4.062140 3.680841 3.585414 32 H 8.087297 6.821875 6.572745 4.738813 3.128701 33 H 6.758507 3.270608 4.849730 4.245813 2.133576 34 H 4.165216 4.768461 5.761074 0.972827 3.164083 35 H 2.834823 2.286761 6.213804 3.354136 4.119704 36 H 2.454461 7.181939 10.628914 6.057076 6.865185 37 H 4.418478 8.621555 11.389020 6.587009 7.258911 38 H 6.771410 10.706337 12.731983 7.997342 8.751506 39 H 7.118646 9.704428 9.858988 5.806458 7.394776 40 H 4.915153 7.333279 8.050644 3.624030 5.557221 41 H 6.575096 4.511490 2.587160 2.269436 3.725520 42 H 8.855651 4.506052 2.586883 5.994238 5.987468 43 H 7.329129 2.555579 4.508083 5.763347 5.316513 44 H 4.112018 2.272895 6.149797 3.359645 2.081402 45 H 3.559753 3.829864 6.742200 2.703541 2.047833 46 H 4.186619 4.695182 5.536839 2.567551 5.128479 47 H 3.457108 4.440095 6.591827 3.906031 5.935645 48 H 4.606386 3.558940 4.881397 3.301014 5.210344 6 7 8 9 10 6 N 0.000000 7 N 2.254798 0.000000 8 N 4.433074 6.387559 0.000000 9 N 9.112979 11.209759 7.625427 0.000000 10 C 1.319300 1.359783 5.717002 9.897814 0.000000 11 C 2.200543 1.320417 5.614169 11.269976 2.092743 12 C 2.432724 3.601868 3.305642 9.933557 3.476100 13 C 3.279551 4.346157 2.945807 9.981710 4.248451 14 C 4.614106 5.841805 2.479421 10.048804 5.706034 15 C 5.706785 6.828196 3.188698 10.387241 6.710723 16 C 4.739280 6.411482 1.300583 8.881476 5.995652 17 C 6.090139 8.067740 2.310126 7.752159 7.408243 18 C 5.262534 7.358931 1.381483 6.859194 6.567962 19 C 8.193955 10.346201 6.486025 1.157921 9.064261 20 C 5.623377 7.845402 2.465604 5.385235 6.851982 21 C 6.542811 8.785540 3.730189 4.831933 7.736730 22 C 7.249252 9.498561 4.874944 3.510070 8.337613 23 C 7.143452 9.355838 5.080617 2.595805 8.133167 24 C 6.309784 8.476514 4.249301 3.506688 7.292389 25 C 5.492118 7.677587 2.868710 4.830355 6.606059 26 C 3.955506 4.219085 4.418931 11.335905 4.543421 27 C 4.306241 4.272986 5.199378 11.547846 4.620632 28 C 5.361228 4.788209 6.552047 12.873985 5.422662 29 C 6.039491 5.231671 7.214645 13.935713 6.087489 30 C 5.794695 5.182569 6.678534 13.769053 6.027541 31 C 4.817801 4.692741 5.340868 12.531324 5.301835 32 H 2.101562 2.153733 6.349746 9.617189 1.080908 33 H 3.228907 2.152294 6.090133 12.206911 3.154177 34 H 3.162815 4.915758 1.957225 8.142814 4.279657 35 H 5.107415 6.093693 3.318104 10.935162 6.141115 36 H 6.971322 8.975283 3.352363 7.703168 8.280159 37 H 6.928302 9.123019 4.066899 5.639237 8.150411 38 H 8.087477 10.320540 5.834433 3.490420 9.148807 39 H 6.552180 8.607516 4.892623 3.484651 7.407535 40 H 5.067396 7.142450 2.520079 5.646294 6.149779 41 H 4.119758 4.370184 4.962344 10.772434 4.443931 42 H 6.973149 5.933737 8.290999 14.944012 6.890791 43 H 6.584265 5.854547 7.429187 14.660264 6.794006 44 H 3.263889 3.983649 3.991596 10.830286 4.138322 45 H 2.516019 4.197538 2.687000 9.058953 3.755720 46 H 5.580182 6.840872 2.994882 9.657732 6.568402 47 H 6.622715 7.831782 3.501011 10.588968 7.689963 48 H 6.025949 6.801025 4.187767 11.341732 6.878466 11 12 13 14 15 11 C 0.000000 12 C 2.528228 0.000000 13 C 3.326074 1.550661 0.000000 14 C 4.743604 2.546176 1.558888 0.000000 15 C 5.807572 3.912256 2.548535 1.534529 0.000000 16 C 5.424284 2.949079 2.510723 1.506145 2.484419 17 C 7.214207 4.755063 4.804253 3.913272 4.679148 18 C 6.645034 4.321054 4.249925 3.669435 4.361067 19 C 10.318591 8.865505 8.905299 8.923772 9.291533 20 C 7.348295 5.282934 5.261955 4.937157 5.502092 21 C 8.339581 6.315970 6.499527 6.141894 6.788919 22 C 9.212047 7.388358 7.566169 7.341779 7.907774 23 C 9.197285 7.571765 7.597682 7.537969 7.952932 24 C 8.309027 6.738389 6.576018 6.602716 6.897368 25 C 7.337325 5.547045 5.321069 5.240255 5.584377 26 C 3.171770 2.505445 1.525412 2.537428 3.011470 27 C 3.564958 3.573276 2.539166 3.625247 3.672094 28 C 4.182065 4.700796 3.809680 4.775084 4.688391 29 C 4.465809 5.049236 4.349491 5.133022 5.153451 30 C 4.152026 4.357868 3.844521 4.431729 4.704812 31 C 3.505299 3.080183 2.554829 3.129112 3.665548 32 H 3.136459 4.461765 5.174623 6.613223 7.557133 33 H 1.081684 2.860947 3.521457 4.795840 5.814568 34 H 4.299490 2.609204 1.929144 2.530424 3.117441 35 H 4.871659 2.762786 2.168029 1.092932 2.161095 36 H 8.144852 5.716692 5.864471 4.949709 5.677965 37 H 8.588881 6.470640 6.785452 6.300344 7.059251 38 H 10.054215 8.249714 8.527239 8.272587 8.887237 39 H 8.553457 7.200865 6.924602 7.084885 7.244386 40 H 6.780465 5.067154 4.607908 4.617246 4.810150 41 H 3.893775 3.829241 2.740889 3.869527 3.803989 42 H 5.287783 6.093910 5.432501 6.185767 6.124270 43 H 4.799924 5.030322 4.688904 5.105260 5.428110 44 H 2.751147 1.091009 2.187205 2.802614 4.226954 45 H 3.317501 1.091455 2.181132 2.770254 4.192713 46 H 5.977553 4.194242 2.764801 2.163631 1.091855 47 H 6.768944 4.709109 3.499990 2.169700 1.091892 48 H 5.763435 4.237932 2.810041 2.173189 1.092477 16 17 18 19 20 16 C 0.000000 17 C 2.430942 0.000000 18 C 2.222444 1.367014 0.000000 19 C 7.733787 6.606836 5.701299 0.000000 20 C 3.593264 2.534538 1.474083 4.227328 0.000000 21 C 4.713583 3.025236 2.502301 3.720847 1.401246 22 C 5.970148 4.402126 3.773924 2.454873 2.420719 23 C 6.312285 5.194254 4.263417 1.437898 2.789431 24 C 5.536573 4.936874 3.764245 2.455281 2.420937 25 C 4.152834 3.756668 2.486713 3.721933 1.400850 26 C 3.860696 6.236287 5.746517 10.287870 6.757081 27 C 4.880491 7.246703 6.570247 10.564234 7.395877 28 C 6.135666 8.536550 7.923912 11.910014 8.779522 29 C 6.580863 8.980455 8.553408 12.932703 9.556460 30 C 5.867519 8.192465 7.943932 12.716167 9.077806 31 C 4.518530 6.825379 6.581018 11.458092 7.736396 32 H 6.791027 8.032928 7.101158 8.879359 7.175701 33 H 5.677646 7.593873 7.166840 11.223827 8.024041 34 H 2.487478 4.230846 3.205739 7.091285 3.797832 35 H 2.121217 4.256269 4.323429 9.796396 5.697407 36 H 3.490300 1.079989 2.209098 6.596601 2.933715 37 H 4.815818 2.738129 2.725282 4.588535 2.161005 38 H 6.859473 5.069620 4.649796 2.672910 3.405637 39 H 6.182410 5.876932 4.635884 2.673852 3.405997 40 H 3.772398 4.023380 2.684025 4.598193 2.150539 41 H 4.910101 7.166074 6.316282 9.832019 6.958608 42 H 7.647334 10.048786 9.632684 13.956473 10.630515 43 H 6.506142 8.738622 8.631297 13.589686 9.837857 44 H 3.331116 5.057530 4.903057 9.745433 6.009066 45 H 2.569238 3.918760 3.467324 7.978519 4.370827 46 H 2.753458 4.789368 4.191864 8.598872 5.100075 47 H 2.700615 4.499965 4.424159 9.483401 5.623391 48 H 3.438672 5.713361 5.412754 10.262434 6.543394 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407261 1.400464 0.000000 24 C 2.792158 2.429750 1.399304 0.000000 25 C 2.418157 2.792378 2.407274 1.386579 0.000000 26 C 8.016728 9.060537 9.019076 7.925644 6.714868 27 C 8.717301 9.631087 9.392473 8.184279 7.095593 28 C 10.100208 11.016887 10.760382 9.534870 8.468251 29 C 10.834307 11.848904 11.721592 10.556146 9.410939 30 C 10.286454 11.397944 11.432412 10.364073 9.133871 31 C 8.923168 10.056632 10.147071 9.127136 7.866621 32 H 7.978480 8.411026 8.093309 7.296359 6.802879 33 H 9.037614 9.998977 10.049433 9.150191 8.095328 34 H 5.122251 6.006070 5.836680 4.721390 3.539383 35 H 6.788170 8.059693 8.387525 7.541869 6.167064 36 H 2.925052 4.243742 5.257056 5.274330 4.278591 37 H 1.084757 2.135969 3.387455 3.876688 3.404640 38 H 2.149442 1.084140 2.157043 3.410141 3.876468 39 H 3.876444 3.410411 2.155988 1.084316 2.150483 40 H 3.398135 3.876158 3.392556 2.145709 1.083824 41 H 8.303274 9.103554 8.730925 7.465833 6.476611 42 H 11.913820 12.918225 12.764520 11.580063 10.455793 43 H 10.995024 12.157720 12.278143 11.260047 9.998873 44 H 6.952813 8.106444 8.421812 7.666524 6.438332 45 H 5.307690 6.391134 6.669360 5.955157 4.778113 46 H 6.454466 7.446025 7.322699 6.171481 4.936705 47 H 6.819194 7.979381 8.129525 7.168240 5.852228 48 H 7.845478 8.950771 8.946552 7.839251 6.554529 26 27 28 29 30 26 C 0.000000 27 C 1.394734 0.000000 28 C 2.404911 1.386694 0.000000 29 C 2.824550 2.432096 1.385929 0.000000 30 C 2.444730 2.791686 2.383073 1.390930 0.000000 31 C 1.394758 2.381269 2.719663 2.392723 1.384811 32 H 5.512078 5.444476 6.213303 6.969395 7.021807 33 H 3.005600 3.504827 3.860185 3.817595 3.353386 34 H 3.204847 3.626450 5.012918 5.891782 5.644427 35 H 2.756970 4.032049 4.985517 5.043802 4.094375 36 H 7.289739 8.322023 9.605801 10.017649 9.184278 37 H 8.307755 9.147512 10.512372 11.129930 10.458058 38 H 10.034659 10.650715 12.036066 12.835653 12.337568 39 H 8.160657 8.236172 9.538227 10.654340 10.603010 40 H 5.905252 6.168763 7.523284 8.519800 8.336743 41 H 2.150473 1.082229 2.147241 3.405903 3.873758 42 H 3.907632 3.405143 2.144522 1.083407 2.166231 43 H 3.410239 3.874646 3.381793 2.166607 1.083604 44 H 2.748790 3.999676 4.926453 4.971083 4.030097 45 H 3.458228 4.474029 5.689377 6.110261 5.412270 46 H 3.347319 3.685225 4.798721 5.526007 5.307319 47 H 4.013815 4.727990 5.662623 6.010370 5.466650 48 H 2.673292 3.175667 3.945434 4.300754 3.939917 31 32 33 34 35 31 C 0.000000 32 H 6.338669 0.000000 33 H 2.907634 4.169577 0.000000 34 H 4.437873 4.908640 4.881664 0.000000 35 H 2.824610 7.123671 4.713316 3.527969 0.000000 36 H 7.820968 8.860210 8.527362 5.269740 5.200680 37 H 9.076220 8.464489 9.215155 5.653467 6.792322 38 H 10.983151 9.184651 10.842030 7.030369 8.927380 39 H 9.439152 7.311841 9.426509 5.004616 8.087315 40 H 7.125209 6.405474 7.505089 2.750763 5.628683 41 H 3.371210 5.119613 4.109343 3.196315 4.518727 42 H 3.388285 7.721851 4.579407 6.945066 6.051950 43 H 2.134322 7.807490 3.861807 6.560766 4.565689 44 H 2.792376 5.173723 2.714079 3.599020 2.573042 45 H 4.095219 4.602942 3.807072 2.480955 3.099490 46 H 4.303029 7.304056 6.147539 2.678474 3.062926 47 H 4.468630 8.536424 6.737274 3.938976 2.514597 48 H 3.135974 7.762764 5.614892 3.769258 2.487030 36 37 38 39 40 36 H 0.000000 37 H 2.310649 0.000000 38 H 4.709768 2.464854 0.000000 39 H 6.288101 4.960938 4.302688 0.000000 40 H 4.746807 4.298332 4.960267 2.480292 0.000000 41 H 8.243083 8.846537 10.147077 7.412621 5.499811 42 H 11.081701 12.213311 13.909012 11.638932 9.545702 43 H 9.679669 11.080633 13.063370 11.553361 9.247068 44 H 5.949732 6.957436 8.909190 8.194144 6.013750 45 H 4.829744 5.427504 7.215482 6.525468 4.471196 46 H 5.799164 6.882468 8.471637 6.404661 4.056078 47 H 5.390016 6.997909 8.910484 7.590181 5.189363 48 H 6.710745 8.118706 9.940988 8.109662 5.714543 41 42 43 44 45 41 H 0.000000 42 H 4.286470 0.000000 43 H 4.956826 2.530241 0.000000 44 H 4.496385 5.968759 4.496418 0.000000 45 H 4.556992 7.165037 6.058607 1.777078 0.000000 46 H 3.500847 6.490539 6.149842 4.746797 4.378190 47 H 4.879881 6.933618 6.060314 4.907558 4.853559 48 H 3.504300 5.205131 4.656995 4.435960 4.755372 46 47 48 46 H 0.000000 47 H 1.777020 0.000000 48 H 1.776252 1.772807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362531 0.0729627 0.0653108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3564456781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.034874 -0.013335 0.018069 Rot= 1.000000 0.000565 0.000443 -0.000572 Ang= 0.11 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1273 689. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2082 282. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88268458 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000949058 -0.000369878 -0.000456111 2 9 -0.000022137 -0.000535054 -0.000092619 3 9 0.000811348 -0.000294759 -0.000448776 4 8 0.002586827 0.002227896 -0.002594062 5 7 0.002928768 0.000699308 0.001080952 6 7 -0.000392336 -0.001362403 0.001198954 7 7 0.000780628 0.001490974 -0.000672819 8 7 -0.000799811 -0.000979104 0.001438538 9 7 -0.000180198 -0.000172672 0.000188285 10 6 -0.002663458 0.000004683 -0.001424097 11 6 0.000020193 -0.000462512 0.000567860 12 6 -0.000465200 -0.000104831 -0.000512515 13 6 -0.000420191 0.000328211 0.000196349 14 6 0.000560407 -0.000056998 -0.000579873 15 6 -0.000216678 0.000064926 -0.000068489 16 6 -0.002481743 0.001099190 0.000043664 17 6 0.000440463 -0.000028214 -0.000160171 18 6 0.000153749 -0.000199649 0.000690414 19 6 0.000556965 0.000267935 -0.000292148 20 6 0.000207600 -0.000111415 0.000008031 21 6 -0.000122582 0.000090719 -0.000329280 22 6 0.000451393 -0.000230143 0.000079174 23 6 -0.000673723 0.000067204 0.000078576 24 6 0.000383056 -0.000222655 0.000280168 25 6 -0.000482651 0.000300721 0.000117222 26 6 -0.000027509 -0.000676571 0.000284422 27 6 -0.000124100 -0.000166386 0.000176571 28 6 -0.001254898 0.000460280 0.000927335 29 6 0.000529852 -0.000151016 -0.000329510 30 6 -0.000098287 -0.000044819 0.000154409 31 6 -0.000545067 -0.000255266 0.000232332 32 1 -0.000233796 -0.000066509 -0.000070953 33 1 0.000399294 0.000250289 -0.000008165 34 1 -0.000735078 -0.001318690 0.000830903 35 1 -0.000180987 0.000281009 -0.000218434 36 1 -0.000042750 0.000056457 -0.000127050 37 1 0.000029419 -0.000051348 -0.000014468 38 1 -0.000008029 0.000005699 -0.000088179 39 1 -0.000098454 0.000031457 0.000025803 40 1 0.000093320 -0.000108389 0.000001240 41 1 0.000092667 -0.000095857 0.000022502 42 1 -0.000141037 0.000046023 0.000052376 43 1 0.000041291 -0.000005563 -0.000049337 44 1 0.000334748 0.000366299 0.000007911 45 1 0.000176976 0.000041457 -0.000216144 46 1 -0.000013747 -0.000033611 -0.000008323 47 1 -0.000061864 -0.000103231 -0.000009708 48 1 -0.000041712 0.000026809 0.000087239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928768 RMS 0.000701752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479518 RMS 0.000569219 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= -2.41D-04 DEPred=-4.28D-04 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3221D-01 Trust test= 5.63D-01 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00275 0.00309 0.00519 0.00692 Eigenvalues --- 0.01019 0.01106 0.01249 0.01283 0.01473 Eigenvalues --- 0.01574 0.01604 0.01695 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02178 0.02185 0.02186 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02227 0.02238 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02281 0.02368 Eigenvalues --- 0.02462 0.02521 0.02559 0.04250 0.04457 Eigenvalues --- 0.04646 0.05093 0.05388 0.05599 0.05658 Eigenvalues --- 0.05792 0.06501 0.07304 0.09350 0.12578 Eigenvalues --- 0.15314 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16382 Eigenvalues --- 0.17200 0.17463 0.18353 0.21964 0.22085 Eigenvalues --- 0.22379 0.22871 0.23424 0.23547 0.23672 Eigenvalues --- 0.23840 0.24485 0.24543 0.24700 0.24969 Eigenvalues --- 0.24987 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26448 0.27544 0.28998 0.29019 Eigenvalues --- 0.30703 0.31175 0.32850 0.33717 0.34476 Eigenvalues --- 0.34536 0.34544 0.34575 0.34633 0.34856 Eigenvalues --- 0.35275 0.35381 0.35492 0.35503 0.35530 Eigenvalues --- 0.35549 0.35605 0.35720 0.35785 0.36029 Eigenvalues --- 0.36162 0.38149 0.39775 0.41897 0.42546 Eigenvalues --- 0.43059 0.43200 0.44769 0.45767 0.45953 Eigenvalues --- 0.46725 0.46820 0.46880 0.47039 0.47224 Eigenvalues --- 0.47803 0.48016 0.48160 0.49528 0.52240 Eigenvalues --- 0.52647 0.53810 0.54216 0.56475 0.59395 Eigenvalues --- 0.62310 0.64724 1.29489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.23929217D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96178 0.03822 Iteration 1 RMS(Cart)= 0.06972587 RMS(Int)= 0.00089441 Iteration 2 RMS(Cart)= 0.00160830 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28248 -0.00096 0.00007 -0.00339 -0.00331 3.27917 R2 3.24459 0.00016 0.00010 -0.00161 -0.00152 3.24308 R3 2.55824 -0.00017 0.00012 -0.00244 -0.00232 2.55592 R4 2.53695 0.00097 -0.00025 0.00582 0.00557 2.54252 R5 2.65381 0.00067 -0.00022 0.00510 0.00488 2.65870 R6 1.83838 0.00137 -0.00008 0.00335 0.00327 1.84165 R7 2.54957 -0.00125 -0.00011 0.00040 0.00029 2.54986 R8 2.54275 0.00037 0.00022 -0.00350 -0.00328 2.53946 R9 2.73752 0.00097 -0.00026 0.00657 0.00631 2.74383 R10 2.49312 0.00004 -0.00002 0.00043 0.00040 2.49352 R11 2.56962 -0.00008 -0.00003 0.00041 0.00037 2.56999 R12 2.49523 -0.00075 -0.00031 0.00489 0.00459 2.49981 R13 2.45775 0.00129 -0.00006 0.00250 0.00244 2.46019 R14 2.61062 0.00013 -0.00004 0.00095 0.00090 2.61153 R15 2.18815 0.00006 -0.00005 0.00092 0.00087 2.18903 R16 2.04262 -0.00024 -0.00005 0.00051 0.00045 2.04307 R17 2.04409 -0.00016 0.00001 -0.00042 -0.00041 2.04367 R18 2.93033 0.00061 -0.00000 0.00156 0.00156 2.93189 R19 2.06171 -0.00005 0.00008 -0.00149 -0.00141 2.06029 R20 2.06255 -0.00023 0.00003 -0.00108 -0.00104 2.06151 R21 2.94587 0.00161 0.00011 0.00217 0.00228 2.94815 R22 2.88261 -0.00151 -0.00010 -0.00170 -0.00180 2.88081 R23 2.89984 0.00003 -0.00000 0.00007 0.00007 2.89991 R24 2.84620 0.00171 0.00002 0.00350 0.00351 2.84971 R25 2.06534 0.00035 0.00006 -0.00036 -0.00030 2.06504 R26 2.06331 0.00000 -0.00002 0.00045 0.00042 2.06373 R27 2.06338 0.00011 0.00004 -0.00052 -0.00048 2.06289 R28 2.06448 -0.00008 -0.00001 -0.00004 -0.00004 2.06444 R29 2.58328 -0.00047 -0.00002 -0.00026 -0.00029 2.58300 R30 2.04088 -0.00010 -0.00003 0.00044 0.00040 2.04129 R31 2.78561 0.00018 0.00001 0.00012 0.00014 2.78575 R32 2.71723 0.00015 0.00007 -0.00109 -0.00102 2.71622 R33 2.64797 -0.00017 -0.00010 0.00160 0.00150 2.64947 R34 2.64722 -0.00020 -0.00012 0.00183 0.00171 2.64893 R35 2.61842 0.00026 0.00001 0.00026 0.00027 2.61869 R36 2.04989 -0.00005 0.00003 -0.00058 -0.00056 2.04934 R37 2.64649 -0.00035 -0.00009 0.00119 0.00110 2.64759 R38 2.04873 -0.00009 0.00000 -0.00022 -0.00022 2.04851 R39 2.64430 -0.00021 -0.00007 0.00106 0.00099 2.64529 R40 2.62025 0.00029 0.00002 0.00002 0.00004 2.62030 R41 2.04906 -0.00011 -0.00001 -0.00009 -0.00009 2.04897 R42 2.04813 0.00001 0.00000 -0.00006 -0.00005 2.04808 R43 2.63567 -0.00050 -0.00006 0.00027 0.00021 2.63588 R44 2.63571 -0.00029 -0.00001 -0.00030 -0.00030 2.63541 R45 2.62047 -0.00030 0.00002 -0.00076 -0.00074 2.61973 R46 2.04512 0.00013 0.00001 0.00004 0.00005 2.04517 R47 2.61903 -0.00011 0.00001 -0.00030 -0.00030 2.61873 R48 2.62848 0.00026 0.00002 0.00015 0.00016 2.62864 R49 2.04734 -0.00005 -0.00001 0.00007 0.00006 2.04741 R50 2.61691 0.00001 -0.00003 0.00059 0.00056 2.61748 R51 2.04771 -0.00002 0.00001 -0.00018 -0.00017 2.04754 A1 1.56146 0.00068 -0.00003 0.00237 0.00234 1.56379 A2 1.86910 -0.00021 0.00035 -0.00736 -0.00701 1.86209 A3 1.91102 0.00090 0.00010 0.00067 0.00077 1.91178 A4 2.10771 -0.00047 -0.00029 0.00425 0.00395 2.11166 A5 2.26125 -0.00042 0.00018 -0.00428 -0.00412 2.25713 A6 1.79589 -0.00177 -0.00034 0.00092 0.00058 1.79647 A7 1.79177 -0.00165 -0.00023 -0.00059 -0.00082 1.79095 A8 1.95270 0.00095 0.00014 0.00050 0.00063 1.95334 A9 2.00044 0.00210 0.00039 -0.00085 -0.00046 1.99999 A10 2.12776 -0.00112 -0.00019 0.00004 -0.00015 2.12761 A11 2.15496 -0.00098 -0.00020 0.00079 0.00059 2.15555 A12 1.92562 0.00043 0.00007 -0.00013 -0.00006 1.92557 A13 2.14109 0.00024 0.00004 0.00058 0.00060 2.14170 A14 2.21644 -0.00067 -0.00012 -0.00050 -0.00063 2.21581 A15 1.94060 0.00149 0.00011 0.00282 0.00293 1.94353 A16 1.90720 -0.00066 0.00016 -0.00383 -0.00368 1.90352 A17 1.86065 -0.00064 -0.00027 0.00051 0.00024 1.86089 A18 1.92987 0.00008 -0.00009 0.00507 0.00498 1.93485 A19 1.92105 -0.00059 -0.00004 -0.00280 -0.00283 1.91822 A20 1.90288 0.00026 0.00013 -0.00208 -0.00195 1.90093 A21 1.91538 -0.00065 0.00012 -0.00127 -0.00115 1.91423 A22 1.92306 0.00192 0.00024 0.00733 0.00758 1.93063 A23 1.87017 -0.00087 -0.00029 -0.00199 -0.00227 1.86790 A24 1.91872 -0.00018 0.00021 -0.00212 -0.00192 1.91680 A25 1.90367 0.00145 -0.00006 0.00428 0.00421 1.90787 A26 1.93218 -0.00168 -0.00023 -0.00622 -0.00644 1.92574 A27 1.93632 -0.00061 -0.00006 0.00268 0.00258 1.93890 A28 1.91965 0.00248 0.00037 0.00880 0.00916 1.92881 A29 1.89198 -0.00079 -0.00016 -0.00458 -0.00473 1.88725 A30 1.91253 -0.00085 -0.00006 0.00215 0.00204 1.91457 A31 1.91157 0.00050 0.00001 -0.00414 -0.00413 1.90744 A32 1.89110 -0.00073 -0.00010 -0.00523 -0.00532 1.88579 A33 1.91614 0.00005 -0.00014 0.00283 0.00269 1.91883 A34 1.92445 0.00008 0.00015 -0.00238 -0.00224 1.92222 A35 1.92867 -0.00010 -0.00004 0.00027 0.00023 1.92890 A36 1.90114 -0.00005 0.00005 -0.00115 -0.00109 1.90005 A37 1.89919 0.00003 -0.00008 0.00171 0.00162 1.90081 A38 1.89373 -0.00001 0.00006 -0.00130 -0.00124 1.89249 A39 1.98878 -0.00113 -0.00006 -0.00176 -0.00185 1.98693 A40 2.13115 -0.00063 -0.00015 0.00076 0.00059 2.13174 A41 2.16321 0.00176 0.00021 0.00090 0.00108 2.16429 A42 1.92536 0.00017 0.00004 -0.00068 -0.00064 1.92471 A43 2.11184 -0.00020 0.00008 -0.00200 -0.00192 2.10992 A44 2.24574 0.00003 -0.00012 0.00270 0.00258 2.24831 A45 1.99641 -0.00067 -0.00009 -0.00040 -0.00049 1.99592 A46 2.08348 0.00042 0.00003 0.00058 0.00061 2.08409 A47 2.20322 0.00025 0.00005 -0.00017 -0.00011 2.20310 A48 2.11112 -0.00009 0.00006 -0.00141 -0.00134 2.10978 A49 2.08978 0.00024 0.00002 0.00030 0.00032 2.09010 A50 2.08228 -0.00015 -0.00008 0.00110 0.00102 2.08330 A51 2.10481 0.00007 0.00005 -0.00074 -0.00069 2.10411 A52 2.09810 -0.00003 -0.00011 0.00198 0.00186 2.09996 A53 2.08013 -0.00005 0.00006 -0.00119 -0.00113 2.07900 A54 2.08644 0.00002 0.00009 -0.00168 -0.00159 2.08485 A55 2.10312 -0.00004 0.00011 -0.00215 -0.00204 2.10108 A56 2.09359 0.00001 -0.00020 0.00383 0.00363 2.09721 A57 2.08976 0.00015 0.00007 -0.00086 -0.00079 2.08897 A58 2.09174 -0.00014 0.00013 -0.00282 -0.00268 2.08906 A59 2.10167 -0.00001 -0.00020 0.00367 0.00347 2.10515 A60 2.08670 -0.00003 0.00015 -0.00288 -0.00273 2.08396 A61 2.09333 0.00002 -0.00020 0.00378 0.00359 2.09692 A62 2.10315 0.00000 0.00005 -0.00090 -0.00086 2.10230 A63 2.10440 0.00009 -0.00001 0.00055 0.00053 2.10494 A64 2.08283 0.00009 -0.00012 0.00261 0.00249 2.08532 A65 2.09593 -0.00018 0.00013 -0.00317 -0.00303 2.09289 A66 2.10738 -0.00019 -0.00013 0.00201 0.00186 2.10923 A67 2.12931 -0.00028 0.00003 -0.00113 -0.00113 2.12818 A68 2.04593 0.00048 0.00009 -0.00043 -0.00036 2.04557 A69 2.08883 -0.00025 -0.00001 -0.00077 -0.00078 2.08805 A70 2.09386 0.00015 -0.00009 0.00223 0.00214 2.09600 A71 2.10048 0.00011 0.00010 -0.00144 -0.00135 2.09913 A72 2.06943 -0.00025 0.00010 -0.00260 -0.00249 2.06694 A73 2.07382 0.00003 -0.00003 0.00057 0.00054 2.07436 A74 2.13992 0.00022 -0.00007 0.00203 0.00195 2.14188 A75 2.06346 -0.00014 0.00007 -0.00148 -0.00142 2.06204 A76 2.09550 0.00022 -0.00014 0.00338 0.00324 2.09874 A77 2.12422 -0.00008 0.00007 -0.00190 -0.00182 2.12239 A78 2.07845 -0.00006 -0.00001 0.00004 0.00003 2.07848 A79 2.12457 -0.00003 0.00008 -0.00175 -0.00167 2.12291 A80 2.08016 0.00010 -0.00008 0.00171 0.00164 2.08179 A81 2.07859 -0.00015 0.00008 -0.00196 -0.00188 2.07670 A82 2.05474 0.00040 -0.00001 0.00142 0.00140 2.05614 A83 2.14977 -0.00024 -0.00007 0.00062 0.00055 2.15031 A84 3.14689 -0.00049 -0.00028 -0.01590 -0.01618 3.13071 A85 3.13649 0.00038 0.00030 0.01066 0.01096 3.14745 D1 -0.00355 0.00013 0.00007 0.00609 0.00616 0.00261 D2 3.12877 -0.00021 -0.00033 -0.00591 -0.00623 3.12255 D3 0.00881 -0.00008 -0.00004 -0.00380 -0.00384 0.00497 D4 -3.11058 -0.00004 0.00013 -0.00473 -0.00460 -3.11519 D5 1.15797 0.00051 -0.00200 0.06461 0.06262 1.22059 D6 -0.95718 -0.00007 -0.00249 0.06337 0.06087 -0.89631 D7 -3.06048 0.00139 -0.00217 0.06789 0.06571 -2.99476 D8 0.00733 0.00002 0.00011 -0.00226 -0.00216 0.00518 D9 3.07072 0.00012 -0.00000 0.00525 0.00527 3.07599 D10 -0.00792 -0.00011 -0.00019 0.00149 0.00131 -0.00661 D11 3.14122 0.00007 -0.00034 0.00915 0.00880 -3.13317 D12 -3.06232 -0.00023 -0.00003 -0.00741 -0.00743 -3.06975 D13 0.08681 -0.00006 -0.00019 0.00024 0.00006 0.08688 D14 -1.58137 0.00035 -0.00033 0.01490 0.01457 -1.56680 D15 2.56673 -0.00030 -0.00040 0.00926 0.00887 2.57560 D16 0.51263 0.00009 -0.00048 0.01343 0.01294 0.52557 D17 1.46455 0.00054 -0.00047 0.02445 0.02398 1.48853 D18 -0.67054 -0.00010 -0.00054 0.01881 0.01828 -0.65226 D19 -2.72464 0.00028 -0.00062 0.02298 0.02235 -2.70228 D20 -0.00461 0.00006 -0.00000 0.00239 0.00239 -0.00222 D21 3.13058 -0.00001 -0.00002 0.00033 0.00032 3.13089 D22 0.00007 -0.00012 -0.00010 -0.00154 -0.00164 -0.00157 D23 -3.13501 -0.00005 -0.00009 0.00056 0.00047 -3.13454 D24 0.00470 0.00013 0.00017 -0.00002 0.00015 0.00484 D25 3.13834 -0.00005 0.00033 -0.00809 -0.00774 3.13060 D26 -0.00278 -0.00014 -0.00009 -0.00655 -0.00663 -0.00940 D27 -3.13491 0.00023 0.00033 0.00570 0.00603 -3.12888 D28 0.00996 0.00008 0.00005 0.00354 0.00359 0.01355 D29 3.13870 0.00006 -0.00004 0.00414 0.00410 -3.14039 D30 0.96509 -0.00112 -0.00279 -0.00013 -0.00293 0.96217 D31 3.08285 0.00073 -0.00228 0.00680 0.00451 3.08737 D32 -1.07878 -0.00054 -0.00248 0.00051 -0.00197 -1.08075 D33 3.08701 -0.00088 -0.00257 0.00040 -0.00217 3.08484 D34 -1.07842 0.00097 -0.00206 0.00733 0.00527 -1.07315 D35 1.04314 -0.00030 -0.00226 0.00104 -0.00121 1.04192 D36 -1.09269 -0.00089 -0.00250 -0.00074 -0.00324 -1.09593 D37 1.02507 0.00096 -0.00199 0.00619 0.00420 1.02927 D38 -3.13656 -0.00030 -0.00218 -0.00010 -0.00228 -3.13884 D39 -1.01310 0.00050 0.00091 0.04173 0.04263 -0.97047 D40 1.10576 0.00069 0.00104 0.05210 0.05316 1.15892 D41 -3.11267 0.00077 0.00104 0.04812 0.04915 -3.06352 D42 -3.12626 0.00019 0.00046 0.03996 0.04042 -3.08584 D43 -1.00739 0.00038 0.00060 0.05033 0.05095 -0.95645 D44 1.05736 0.00046 0.00059 0.04634 0.04694 1.10429 D45 1.05250 -0.00042 0.00056 0.04001 0.04055 1.09305 D46 -3.11183 -0.00023 0.00069 0.05039 0.05108 -3.06075 D47 -1.04708 -0.00016 0.00068 0.04640 0.04707 -1.00001 D48 -0.01332 0.00010 -0.00104 -0.03829 -0.03932 -0.05264 D49 -3.11768 -0.00017 -0.00087 -0.05326 -0.05413 3.11137 D50 2.05901 -0.00038 -0.00110 -0.03860 -0.03969 2.01932 D51 -1.04535 -0.00064 -0.00093 -0.05357 -0.05450 -1.09985 D52 -2.11081 -0.00072 -0.00103 -0.04238 -0.04342 -2.15423 D53 1.06801 -0.00099 -0.00086 -0.05735 -0.05822 1.00979 D54 1.01070 0.00105 -0.00014 0.01142 0.01129 1.02198 D55 3.10542 0.00107 -0.00007 0.01030 0.01023 3.11565 D56 -1.08426 0.00105 0.00008 0.00732 0.00740 -1.07686 D57 -1.11234 -0.00109 -0.00052 -0.00281 -0.00333 -1.11567 D58 0.98238 -0.00108 -0.00046 -0.00393 -0.00439 0.97799 D59 3.07589 -0.00110 -0.00031 -0.00691 -0.00722 3.06867 D60 3.09859 0.00001 -0.00037 0.00476 0.00440 3.10299 D61 -1.08987 0.00002 -0.00030 0.00364 0.00334 -1.08653 D62 1.00364 0.00000 -0.00015 0.00066 0.00051 1.00414 D63 2.38609 0.00004 -0.00072 0.01080 0.01007 2.39616 D64 -0.76572 -0.00036 -0.00116 -0.00243 -0.00361 -0.76933 D65 -1.76408 0.00033 -0.00059 0.02127 0.02069 -1.74339 D66 1.36730 -0.00007 -0.00104 0.00804 0.00701 1.37431 D67 0.32079 0.00001 -0.00068 0.01439 0.01372 0.33452 D68 -2.83101 -0.00039 -0.00113 0.00117 0.00004 -2.83097 D69 -0.01243 0.00003 0.00000 0.00107 0.00107 -0.01136 D70 -3.14014 0.00005 0.00010 0.00042 0.00052 -3.13962 D71 3.10479 -0.00002 -0.00018 0.00201 0.00183 3.10662 D72 -0.02292 -0.00001 -0.00007 0.00135 0.00128 -0.02164 D73 2.84824 0.00003 -0.00007 0.00305 0.00298 2.85122 D74 -0.29504 0.00003 -0.00013 0.00402 0.00389 -0.29115 D75 -0.30786 0.00001 -0.00018 0.00373 0.00355 -0.30431 D76 2.83204 0.00001 -0.00023 0.00469 0.00446 2.83650 D77 3.12703 0.00002 -0.00008 0.00223 0.00215 3.12917 D78 -0.03329 0.00002 -0.00023 0.00491 0.00468 -0.02861 D79 -0.01289 0.00002 -0.00003 0.00127 0.00124 -0.01165 D80 3.10998 0.00002 -0.00018 0.00395 0.00378 3.11376 D81 -3.13066 -0.00002 0.00009 -0.00236 -0.00227 -3.13293 D82 0.00335 -0.00004 0.00014 -0.00371 -0.00357 -0.00022 D83 0.00927 -0.00002 0.00004 -0.00142 -0.00137 0.00790 D84 -3.13990 -0.00004 0.00009 -0.00277 -0.00268 3.14060 D85 0.00744 -0.00000 -0.00002 0.00020 0.00018 0.00762 D86 3.13965 -0.00001 -0.00006 0.00073 0.00067 3.14032 D87 -3.11562 -0.00000 0.00013 -0.00249 -0.00236 -3.11798 D88 0.01659 -0.00001 0.00009 -0.00196 -0.00187 0.01472 D89 3.13982 -0.00004 0.00005 -0.00198 -0.00193 3.13789 D90 0.00170 -0.00002 0.00005 -0.00155 -0.00150 0.00020 D91 0.00755 -0.00003 0.00009 -0.00247 -0.00239 0.00517 D92 -3.13056 -0.00001 0.00009 -0.00205 -0.00196 -3.13252 D93 3.13981 0.00004 -0.00003 0.00183 0.00179 -3.14158 D94 0.00200 0.00003 -0.00009 0.00276 0.00267 0.00467 D95 -0.00526 0.00002 -0.00004 0.00141 0.00137 -0.00389 D96 3.14011 0.00001 -0.00010 0.00235 0.00225 -3.14083 D97 -0.00030 -0.00000 -0.00001 0.00009 0.00008 -0.00022 D98 -3.13425 0.00001 -0.00005 0.00142 0.00137 -3.13289 D99 3.13749 0.00000 0.00005 -0.00085 -0.00079 3.13670 D100 0.00354 0.00002 0.00001 0.00049 0.00050 0.00404 D101 -3.10739 -0.00003 0.00014 -0.00549 -0.00536 -3.11275 D102 0.02819 -0.00011 -0.00016 -0.00271 -0.00288 0.02531 D103 -0.00130 0.00021 -0.00002 0.00877 0.00874 0.00744 D104 3.13428 0.00013 -0.00033 0.01155 0.01123 -3.13767 D105 -0.02244 -0.00017 -0.00019 0.00070 0.00050 -0.02194 D106 3.10423 0.00008 -0.00014 0.00695 0.00680 3.11103 D107 -3.12805 -0.00041 -0.00003 -0.01382 -0.01384 3.14130 D108 -0.00138 -0.00017 0.00003 -0.00757 -0.00754 -0.00892 D109 3.14097 -0.00007 0.00005 -0.00375 -0.00370 3.13727 D110 0.00308 -0.00011 0.00001 -0.00435 -0.00435 -0.00126 D111 0.00541 0.00001 0.00036 -0.00656 -0.00620 -0.00079 D112 -3.13247 -0.00003 0.00031 -0.00716 -0.00685 -3.13933 D113 -3.13997 -0.00008 -0.00004 -0.00246 -0.00251 3.14070 D114 0.00031 0.00001 -0.00008 0.00164 0.00156 0.00188 D115 -0.00210 -0.00004 0.00001 -0.00187 -0.00186 -0.00396 D116 3.13819 0.00005 -0.00003 0.00223 0.00221 3.14040 D117 -0.00059 0.00009 -0.00000 0.00327 0.00327 0.00268 D118 3.13973 0.00014 0.00002 0.00452 0.00454 -3.13892 D119 -3.14085 -0.00000 0.00004 -0.00091 -0.00087 3.14147 D120 -0.00054 0.00004 0.00006 0.00034 0.00041 -0.00013 D121 3.12922 0.00025 0.00004 0.00767 0.00770 3.13692 D122 0.00235 0.00002 -0.00002 0.00152 0.00150 0.00385 D123 -0.01113 0.00021 0.00001 0.00645 0.00647 -0.00467 D124 -3.13800 -0.00003 -0.00004 0.00030 0.00026 -3.13774 Item Value Threshold Converged? Maximum Force 0.002480 0.000002 NO RMS Force 0.000569 0.000001 NO Maximum Displacement 0.304528 0.000006 NO RMS Displacement 0.069562 0.000004 NO Predicted change in Energy=-3.283495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977552 7.864995 6.603241 2 9 0 -2.041647 10.754814 2.947351 3 9 0 2.302882 9.688896 -0.105750 4 8 0 1.122696 8.338470 4.354915 5 7 0 1.196221 11.084393 5.070783 6 7 0 2.272232 10.773403 5.823228 7 7 0 2.758963 12.474425 4.425443 8 7 0 -0.477026 7.350502 6.480565 9 7 0 3.685102 4.370847 12.135049 10 6 0 3.183212 11.631271 5.404550 11 6 0 1.505025 12.095473 4.241190 12 6 0 -0.028112 10.309041 5.160542 13 6 0 -0.024176 9.128275 4.154118 14 6 0 -1.317511 8.274740 4.334814 15 6 0 -1.306633 7.052494 3.406970 16 6 0 -1.457546 7.824304 5.767145 17 6 0 -2.217346 7.203787 7.992522 18 6 0 -0.887062 7.000540 7.753049 19 6 0 2.920546 4.819353 11.389296 20 6 0 0.094346 6.445729 8.702869 21 6 0 -0.179387 6.402369 10.077245 22 6 0 0.741951 5.865950 10.962510 23 6 0 1.959313 5.372671 10.475036 24 6 0 2.250113 5.417921 9.106496 25 6 0 1.318457 5.952994 8.229922 26 6 0 0.054604 9.676601 2.733869 27 6 0 1.161035 9.414026 1.926119 28 6 0 1.222168 9.953726 0.650650 29 6 0 0.219780 10.754877 0.127446 30 6 0 -0.891383 11.018318 0.921700 31 6 0 -0.952134 10.477504 2.195416 32 1 0 4.180209 11.655146 5.822051 33 1 0 0.792922 12.519822 3.546635 34 1 0 1.003093 7.883173 5.208238 35 1 0 -2.177122 8.904363 4.092341 36 1 0 -2.785561 6.986778 8.885201 37 1 0 -1.110520 6.802772 10.462897 38 1 0 0.527888 5.834913 12.024737 39 1 0 3.194334 5.033342 8.737469 40 1 0 1.531627 5.984743 7.167772 41 1 0 1.968047 8.794858 2.295771 42 1 0 0.309513 11.156767 -0.874690 43 1 0 -1.709005 11.635336 0.568456 44 1 0 -0.879737 10.966555 4.984252 45 1 0 -0.081492 9.927116 6.181009 46 1 0 -0.429546 6.435610 3.613871 47 1 0 -2.205085 6.452877 3.564809 48 1 0 -1.280058 7.366129 2.360843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753157 0.000000 3 F 8.730416 5.415952 0.000000 4 O 4.700126 4.222916 4.807704 0.000000 5 N 5.489384 3.886049 5.474359 2.838656 0.000000 6 N 6.052064 5.184647 6.027426 3.066965 1.349328 7 N 7.674455 5.309206 5.338435 4.448424 2.188794 8 N 2.555853 5.149853 7.521670 2.837883 4.327722 9 N 9.338144 12.568393 13.417501 9.101563 10.058334 10 C 7.319612 5.839962 5.908571 4.023680 2.087728 11 C 6.600737 4.006278 5.032303 3.778119 1.343826 12 C 4.093157 3.025104 5.792404 2.420030 1.451971 13 C 4.039370 2.858689 4.886304 1.406921 2.481137 14 C 2.840667 2.932609 5.901330 2.441122 3.841179 15 C 3.697063 3.802456 5.684928 2.907571 5.028793 16 C 1.735261 4.108564 7.218616 2.986036 4.260936 17 C 1.716162 6.172067 9.601574 5.067107 5.937011 18 C 2.537615 6.206640 8.897399 4.168513 5.311541 19 C 8.183509 11.450742 12.499201 8.068393 9.063532 20 C 3.982375 7.500445 9.643004 4.852286 5.993611 21 C 4.694433 8.558456 10.984366 6.179722 6.991302 22 C 6.069111 9.792455 11.813458 7.065312 7.883587 23 C 6.750934 10.081725 11.432448 6.852137 7.900128 24 C 6.291497 9.210684 10.154284 5.690185 7.036090 25 C 4.975695 7.890079 9.187463 4.554614 6.027135 26 C 5.239076 2.366936 3.621925 2.357796 2.957420 27 C 6.434506 3.619088 2.346883 2.656565 3.560938 28 C 7.578508 4.070511 1.345444 4.042341 4.562528 29 C 7.778835 3.614680 2.351597 4.952350 5.049614 30 C 6.824622 2.344313 3.609203 4.798444 4.645143 31 C 5.509668 1.352533 4.063545 3.680193 3.640258 32 H 8.136894 6.912741 6.521451 4.743545 3.129592 33 H 6.725082 3.392517 4.861486 4.271507 2.132167 34 H 4.218044 4.756929 5.760951 0.974557 3.209985 35 H 2.832947 2.180259 6.189499 3.358270 4.133924 36 H 2.452645 7.071744 10.678524 6.133925 6.869848 37 H 4.417134 8.542193 11.475073 6.682295 7.261420 38 H 6.767715 10.639872 12.851167 8.089979 8.738488 39 H 7.117961 9.678647 10.033513 5.867055 7.352024 40 H 4.918001 7.303000 8.198762 3.690450 5.524154 41 H 6.624039 4.510391 2.584322 2.272219 3.679453 42 H 8.806816 4.505276 2.592188 5.996068 6.011667 43 H 7.227954 2.558342 4.509814 5.764124 5.386542 44 H 4.079415 2.354535 6.137556 3.363426 2.081100 45 H 3.580193 3.870896 6.727951 2.703421 2.050474 46 H 4.179930 4.658180 5.646735 2.565049 5.135844 47 H 3.438437 4.349096 6.653314 3.905618 5.940352 48 H 4.596552 3.522384 4.931205 3.270321 5.225057 6 7 8 9 10 6 N 0.000000 7 N 2.254815 0.000000 8 N 4.439229 6.399199 0.000000 9 N 9.100990 11.223358 7.627244 0.000000 10 C 1.319513 1.359981 5.734120 9.912884 0.000000 11 C 2.199846 1.322844 5.608750 11.257691 2.094088 12 C 2.438517 3.605142 3.270617 9.884020 3.481442 13 C 3.281137 4.360757 2.962753 10.004356 4.256279 14 C 4.620059 5.853479 2.482918 10.055357 5.715519 15 C 5.700152 6.853006 3.197506 10.406153 6.716713 16 C 4.755162 6.418936 1.301874 8.883885 6.013411 17 C 6.132234 8.078820 2.310033 7.747579 7.447566 18 C 5.285815 7.370881 1.381961 6.857251 6.597443 19 C 8.176315 10.349951 6.484277 1.158383 9.071296 20 C 5.635981 7.857592 2.466518 5.383171 6.878216 21 C 6.573662 8.800377 3.731440 4.826585 7.777054 22 C 7.268911 9.511758 4.876231 3.503188 8.371953 23 C 7.134784 9.363330 5.079700 2.595698 8.147260 24 C 6.281841 8.483245 4.250608 3.511082 7.292517 25 C 5.471582 7.686234 2.870024 4.832620 6.610815 26 C 3.957901 4.242971 4.441970 11.389193 4.554279 27 C 4.274356 4.262164 5.261593 11.663054 4.594003 28 C 5.341354 4.792153 6.606962 13.004846 5.409198 29 C 6.054323 5.279874 7.241369 14.033775 6.115376 30 C 5.838957 5.265120 6.672747 13.815654 6.088841 31 C 4.862623 4.767908 5.326009 12.553546 5.360112 32 H 2.101869 2.154454 6.376005 9.651948 1.081147 33 H 3.228190 2.153992 6.078041 12.187344 3.155132 34 H 3.215953 4.977494 2.023192 8.216466 4.340473 35 H 5.126990 6.100921 3.317894 10.936343 6.155575 36 H 7.021073 8.985848 3.353193 7.698967 8.325413 37 H 6.981078 9.142833 4.069433 5.631016 8.205938 38 H 8.117274 10.334897 5.834783 3.481904 9.191049 39 H 6.503182 8.611205 4.893028 3.496184 7.391965 40 H 5.028673 7.151412 2.524329 5.649421 6.141658 41 H 4.055874 4.324380 5.057376 10.923898 4.380225 42 H 6.990088 5.985602 8.319019 15.056448 6.921861 43 H 6.648745 5.961808 7.404770 14.685206 6.879071 44 H 3.267429 3.978200 3.934078 10.745931 4.138364 45 H 2.526702 4.199879 2.623951 8.972734 3.763686 46 H 5.567523 6.876957 3.009522 9.685250 6.576736 47 H 6.619196 7.851211 3.506216 10.605572 7.696373 48 H 6.018005 6.831614 4.197287 11.364843 6.883050 11 12 13 14 15 11 C 0.000000 12 C 2.527263 0.000000 13 C 3.339207 1.551487 0.000000 14 C 4.751156 2.546126 1.560093 0.000000 15 C 5.833779 3.913403 2.551821 1.534567 0.000000 16 C 5.417402 2.930045 2.521258 1.508003 2.487748 17 C 7.201189 4.738719 4.821513 3.916053 4.677561 18 C 6.634273 4.290112 4.268973 3.673310 4.366594 19 C 10.297623 8.810711 8.921098 8.925612 9.304487 20 C 7.335953 5.242924 5.282162 4.941511 5.511574 21 C 8.325156 6.281634 6.522123 6.146268 6.796022 22 C 9.195944 7.348257 7.588406 7.346428 7.917750 23 C 9.179504 7.520735 7.615300 7.540684 7.965285 24 C 8.295545 6.684603 6.592811 6.607444 6.914251 25 C 7.326312 5.496316 5.338282 5.245065 5.600077 26 C 3.197918 2.509096 1.524459 2.531983 3.031826 27 C 3.559219 3.560423 2.539756 3.639090 3.722786 28 C 4.190354 4.693461 3.809072 4.779333 4.733844 29 C 4.513528 5.058881 4.349648 5.120184 5.176181 30 C 4.233444 4.383617 3.843546 4.399791 4.698592 31 C 3.583384 3.110332 2.553045 3.092360 3.650236 32 H 3.138411 4.467612 5.181113 6.622987 7.557940 33 H 1.081466 2.857682 3.541084 4.805817 5.858269 34 H 4.350930 2.636378 1.927882 2.510259 3.044573 35 H 4.874787 2.780722 2.165440 1.092771 2.157986 36 H 8.128636 5.702108 5.881700 4.951771 5.674730 37 H 8.576911 6.448294 6.810932 6.305786 7.063068 38 H 10.036584 8.212437 8.549716 8.276060 8.894598 39 H 8.540726 7.142238 6.937895 7.088497 7.262912 40 H 6.775442 5.016104 4.624330 4.624643 4.831091 41 H 3.859158 3.805826 2.744735 3.901680 3.872224 42 H 5.336913 6.103823 5.432774 6.171889 6.147324 43 H 4.902111 5.066727 4.688388 5.062838 5.405692 44 H 2.741110 1.090261 2.190977 2.803442 4.241454 45 H 3.313866 1.090903 2.179385 2.768850 4.178482 46 H 6.014162 4.190084 2.776083 2.165788 1.092078 47 H 6.786847 4.706971 3.501629 2.167920 1.091637 48 H 5.801645 4.250460 2.810380 2.173370 1.092454 16 17 18 19 20 16 C 0.000000 17 C 2.432004 0.000000 18 C 2.224377 1.366862 0.000000 19 C 7.733434 6.604660 5.698925 0.000000 20 C 3.595457 2.534396 1.474155 4.224855 0.000000 21 C 4.715141 3.023510 2.502099 3.719812 1.402041 22 C 5.971998 4.400917 3.773806 2.454341 2.421056 23 C 6.312659 5.192334 4.261575 1.437359 2.787495 24 C 5.539736 4.938466 3.765417 2.453353 2.422114 25 C 4.156112 3.758024 2.487785 3.719337 1.401755 26 C 3.862429 6.239390 5.765431 10.330677 6.787420 27 C 4.913009 7.286965 6.631194 10.665768 7.474821 28 C 6.155796 8.561279 7.975853 12.023510 8.855295 29 C 6.573270 8.967120 8.571462 13.013602 9.598040 30 C 5.831004 8.142810 7.925270 12.748668 9.078922 31 C 4.477963 6.776756 6.555974 11.469078 7.726401 32 H 6.816351 8.090380 7.146422 8.905562 7.220209 33 H 5.660667 7.555650 7.139939 11.195147 7.998085 34 H 2.524001 4.311035 3.290560 7.160244 3.886452 35 H 2.118793 4.254995 4.323144 9.793828 5.697491 36 H 3.491038 1.080202 2.210488 6.597566 2.935956 37 H 4.818095 2.736536 2.726228 4.587119 2.162609 38 H 6.859816 5.066447 4.648450 2.675810 3.405270 39 H 6.184843 5.878100 4.636458 2.674497 3.406752 40 H 3.779007 4.027540 2.687833 4.594398 2.152860 41 H 4.972635 7.245826 6.415069 9.970160 7.076727 42 H 7.638178 10.031875 9.651108 14.049400 10.675664 43 H 6.450857 8.661050 8.589255 13.600770 9.815945 44 H 3.289457 4.999731 4.836897 9.656854 5.934208 45 H 2.546885 3.906401 3.418347 7.888455 4.302412 46 H 2.760769 4.791546 4.202530 8.619318 5.115903 47 H 2.699983 4.490953 4.424757 9.495424 5.629128 48 H 3.441558 5.711451 5.418855 10.278332 6.554191 21 22 23 24 25 21 C 0.000000 22 C 1.385750 0.000000 23 C 2.406772 1.401044 0.000000 24 C 2.795346 2.433120 1.399826 0.000000 25 C 2.420346 2.794096 2.405827 1.386602 0.000000 26 C 8.043662 9.094175 9.059657 7.972890 6.757897 27 C 8.792477 9.717038 9.489667 8.289316 7.193154 28 C 10.170407 11.102926 10.864990 9.650468 8.570910 29 C 10.867481 11.898440 11.792656 10.640897 9.482368 30 C 10.278032 11.403182 11.457139 10.403093 9.162479 31 C 8.906575 10.049790 10.153223 9.144221 7.876677 32 H 8.043906 8.471170 8.127247 7.308613 6.819238 33 H 9.000971 9.963524 10.022224 9.136326 8.082858 34 H 5.224774 6.103198 5.912371 4.777964 3.599392 35 H 6.787487 8.059290 8.385805 7.543038 6.168406 36 H 2.924832 4.244385 5.258017 5.279043 4.282647 37 H 1.084462 2.135157 3.386622 3.879625 3.407085 38 H 2.148248 1.084026 2.159679 3.414098 3.878087 39 H 3.879591 3.414414 2.158601 1.084267 2.149948 40 H 3.401031 3.877852 3.390508 2.143866 1.083795 41 H 8.419430 9.230069 8.866331 7.607183 6.611529 42 H 11.949401 12.973012 12.844994 11.675802 10.535235 43 H 10.960873 12.137931 12.280792 11.279583 10.007628 44 H 6.874654 8.024065 8.336693 7.587898 6.364137 45 H 5.254910 6.327233 6.583807 5.858984 4.685248 46 H 6.468299 7.463204 7.342484 6.195578 4.959472 47 H 6.820397 7.984703 8.140042 7.185416 5.867581 48 H 7.853863 8.962574 8.961447 7.858846 6.572316 26 27 28 29 30 26 C 0.000000 27 C 1.394846 0.000000 28 C 2.404123 1.386303 0.000000 29 C 2.825492 2.432913 1.385773 0.000000 30 C 2.445211 2.791959 2.381999 1.391015 0.000000 31 C 1.394596 2.380964 2.718130 2.393077 1.385108 32 H 5.520156 5.414455 6.195824 6.994570 7.080963 33 H 3.047886 3.522436 3.893049 3.890293 3.461457 34 H 3.199768 3.625019 5.010668 5.888524 5.638492 35 H 2.724408 4.011928 4.949906 4.988982 4.021804 36 H 7.289757 8.360381 9.626655 9.996445 9.124614 37 H 8.327921 9.211687 10.566462 11.144971 10.433278 38 H 10.064928 10.732800 12.116786 12.878140 12.335293 39 H 8.213462 8.349802 9.669347 10.757157 10.658296 40 H 5.955745 6.274731 7.636850 8.604726 8.379814 41 H 2.151897 1.082256 2.146097 3.405839 3.874040 42 H 3.908653 3.406870 2.146371 1.083441 2.165256 43 H 3.411155 3.874868 3.380287 2.165620 1.083512 44 H 2.757027 3.990899 4.921781 4.984206 4.062899 45 H 3.458909 4.462200 5.681999 6.117318 5.432033 46 H 3.393056 3.774840 4.887328 5.588636 5.335007 47 H 4.023562 4.773308 5.700380 6.016863 5.436460 48 H 2.694207 3.215867 3.985166 4.326799 3.944704 31 32 33 34 35 31 C 0.000000 32 H 6.393767 0.000000 33 H 3.007004 4.171198 0.000000 34 H 4.430639 4.969770 4.929869 0.000000 35 H 2.752035 7.139633 4.710680 3.521622 0.000000 36 H 7.765297 8.927401 8.480589 5.355135 5.197964 37 H 9.048755 8.548380 9.172918 5.765939 6.792518 38 H 10.970855 9.256775 10.799836 7.133431 8.925329 39 H 9.467341 7.302048 9.421195 5.037712 8.087926 40 H 7.146908 6.401517 7.507701 2.779057 5.633584 41 H 3.371768 5.050699 4.101333 3.200746 4.519080 42 H 3.388023 7.750936 4.651851 6.942585 5.994003 43 H 2.135516 7.891990 3.988923 6.554524 4.482758 44 H 2.832316 5.174854 2.697622 3.619733 2.594485 45 H 4.116539 4.612704 3.798243 2.510042 3.130530 46 H 4.315324 7.305441 6.206173 2.586484 3.062302 47 H 4.432014 8.539949 6.767289 3.878016 2.507759 48 H 3.132978 7.758231 5.680132 3.686160 2.483742 36 37 38 39 40 36 H 0.000000 37 H 2.308407 0.000000 38 H 4.707698 2.461804 0.000000 39 H 6.292605 4.963844 4.307966 0.000000 40 H 4.753077 4.302087 4.961859 2.476632 0.000000 41 H 8.323852 8.952537 10.270740 7.559647 5.641241 42 H 11.055485 12.227617 13.955824 11.756365 9.639740 43 H 9.588342 11.027775 13.034377 11.591455 9.272641 44 H 5.889669 6.885195 8.825168 8.117125 5.949864 45 H 4.823922 5.399535 7.160071 6.419934 4.372431 46 H 5.800130 6.892582 8.486470 6.430406 4.084078 47 H 5.378529 6.993147 8.911868 7.610861 5.211862 48 H 6.706541 8.123386 9.950082 8.131632 5.737628 41 42 43 44 45 41 H 0.000000 42 H 4.287327 0.000000 43 H 4.957080 2.527076 0.000000 44 H 4.478177 5.981445 4.542489 0.000000 45 H 4.536264 7.172713 6.088314 1.774784 0.000000 46 H 3.612740 6.556120 6.160253 4.755006 4.347638 47 H 4.950794 6.939664 6.006839 4.913722 4.839885 48 H 3.549040 5.231094 4.650029 4.472762 4.752776 46 47 48 46 H 0.000000 47 H 1.776300 0.000000 48 H 1.777447 1.771790 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384302 0.0727137 0.0646893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8059346415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.030603 0.003380 -0.002641 Rot= 1.000000 0.000044 0.000658 -0.000595 Ang= 0.10 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2240 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2772 375. Error on total polarization charges = 0.01069 SCF Done: E(RM062X) = -1794.88253121 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000169043 0.000529579 -0.000373659 2 9 -0.000141131 0.001617212 0.000292062 3 9 -0.001057506 0.000255917 0.000545273 4 8 -0.001165058 -0.000115835 0.001228771 5 7 0.001162071 -0.000802614 0.001275520 6 7 -0.000516862 -0.002019502 0.001325131 7 7 -0.001039341 0.000753087 -0.000940257 8 7 -0.000338342 -0.000173734 -0.000958406 9 7 -0.000297919 0.000498858 -0.000965177 10 6 -0.003485064 0.000349219 -0.001622974 11 6 0.002516026 0.001125996 0.000392739 12 6 0.002077605 0.000231576 -0.000443643 13 6 -0.000540587 -0.000070054 0.000146543 14 6 -0.000068744 -0.000107264 0.000753548 15 6 0.000204823 -0.000001841 0.000325418 16 6 -0.000195872 -0.000854395 0.000069211 17 6 0.000046576 -0.000042463 -0.000174871 18 6 0.000790266 -0.000265014 -0.000161774 19 6 0.000313771 -0.000847700 0.001813091 20 6 0.000478852 -0.000122064 0.000151511 21 6 0.000560381 -0.000362831 -0.000957065 22 6 0.000614430 -0.000152062 -0.000814249 23 6 0.000309306 0.000128877 -0.000286686 24 6 -0.000957620 0.000282094 0.000731144 25 6 -0.000868193 0.000306007 0.000260007 26 6 -0.000217888 -0.001190302 -0.000473242 27 6 -0.000017633 0.000151742 0.000455490 28 6 0.000928461 -0.000034870 -0.000479385 29 6 0.000252757 -0.000180576 -0.000148689 30 6 0.000010466 -0.000121808 0.000259744 31 6 0.000224542 0.000148318 -0.000189173 32 1 -0.000382628 -0.000069028 -0.000160419 33 1 0.000368443 0.000041077 -0.000346273 34 1 0.000469647 0.000733478 -0.000021500 35 1 0.000311750 -0.000522056 0.000375079 36 1 0.000174599 -0.000013586 -0.000193784 37 1 -0.000115940 0.000171533 -0.000129000 38 1 0.000365614 -0.000132774 0.000029722 39 1 -0.000021975 0.000029961 0.000338587 40 1 -0.000233896 0.000168205 -0.000000240 41 1 0.000108948 0.000023947 0.000178605 42 1 0.000116157 -0.000067941 0.000109239 43 1 -0.000101612 -0.000017329 0.000084002 44 1 -0.000760255 0.000650067 -0.000973404 45 1 0.000407372 0.000189902 -0.000107874 46 1 -0.000188148 0.000007906 -0.000223861 47 1 -0.000207768 -0.000216145 -0.000019968 48 1 0.000276166 0.000109229 0.000025135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485064 RMS 0.000694112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003066661 RMS 0.000653455 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= 1.53D-04 DEPred=-3.28D-04 R=-4.67D-01 Trust test=-4.67D-01 RLast= 2.28D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00237 0.00292 0.00309 0.00563 0.00728 Eigenvalues --- 0.01053 0.01106 0.01212 0.01323 0.01498 Eigenvalues --- 0.01576 0.01691 0.01706 0.01757 0.01794 Eigenvalues --- 0.02019 0.02095 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02191 0.02205 0.02209 Eigenvalues --- 0.02213 0.02216 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02281 0.02367 0.02458 Eigenvalues --- 0.02508 0.02548 0.02610 0.04246 0.04513 Eigenvalues --- 0.04769 0.05341 0.05417 0.05586 0.05656 Eigenvalues --- 0.05822 0.06472 0.07346 0.09377 0.12596 Eigenvalues --- 0.15058 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16051 0.16651 Eigenvalues --- 0.17361 0.17665 0.19306 0.21927 0.22069 Eigenvalues --- 0.22371 0.22749 0.23353 0.23529 0.23715 Eigenvalues --- 0.23753 0.24422 0.24637 0.24854 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26397 0.27241 0.28140 0.29007 0.29076 Eigenvalues --- 0.30653 0.31484 0.33002 0.33703 0.34515 Eigenvalues --- 0.34535 0.34546 0.34633 0.34824 0.34838 Eigenvalues --- 0.35272 0.35381 0.35493 0.35501 0.35530 Eigenvalues --- 0.35549 0.35606 0.35720 0.35785 0.36028 Eigenvalues --- 0.36178 0.38233 0.39819 0.41888 0.42561 Eigenvalues --- 0.43073 0.43157 0.44525 0.45768 0.46291 Eigenvalues --- 0.46728 0.46805 0.46879 0.47054 0.47256 Eigenvalues --- 0.47807 0.48049 0.48228 0.49583 0.52293 Eigenvalues --- 0.52374 0.53758 0.54201 0.56313 0.59870 Eigenvalues --- 0.62960 0.64861 1.29538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.79636465D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39144 0.32448 0.28409 Iteration 1 RMS(Cart)= 0.10359509 RMS(Int)= 0.00114748 Iteration 2 RMS(Cart)= 0.00320272 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27917 -0.00049 0.00255 -0.00515 -0.00259 3.27657 R2 3.24308 0.00051 0.00165 -0.00193 -0.00029 3.24279 R3 2.55592 0.00061 0.00230 -0.00327 -0.00096 2.55495 R4 2.54252 -0.00121 -0.00525 0.00781 0.00255 2.54507 R5 2.65870 -0.00074 -0.00460 0.00691 0.00231 2.66101 R6 1.84165 -0.00042 -0.00261 0.00430 0.00170 1.84334 R7 2.54986 -0.00184 -0.00097 -0.00007 -0.00105 2.54881 R8 2.53946 0.00143 0.00360 -0.00453 -0.00093 2.53853 R9 2.74383 -0.00148 -0.00577 0.00814 0.00238 2.74620 R10 2.49352 -0.00004 -0.00041 0.00061 0.00021 2.49373 R11 2.56999 -0.00023 -0.00043 0.00043 -0.00000 2.56999 R12 2.49981 -0.00307 -0.00508 0.00593 0.00085 2.50066 R13 2.46019 -0.00058 -0.00191 0.00306 0.00115 2.46133 R14 2.61153 -0.00061 -0.00085 0.00091 0.00006 2.61159 R15 2.18903 -0.00101 -0.00089 0.00112 0.00023 2.18926 R16 2.04307 -0.00041 -0.00067 0.00049 -0.00017 2.04290 R17 2.04367 -0.00001 0.00030 -0.00055 -0.00026 2.04341 R18 2.93189 -0.00072 -0.00095 0.00096 0.00001 2.93189 R19 2.06029 0.00114 0.00142 -0.00104 0.00039 2.06068 R20 2.06151 -0.00019 0.00088 -0.00171 -0.00083 2.06068 R21 2.94815 0.00018 -0.00057 0.00229 0.00173 2.94987 R22 2.88081 -0.00037 0.00037 -0.00200 -0.00163 2.87918 R23 2.89991 0.00001 -0.00005 0.00010 0.00006 2.89997 R24 2.84971 -0.00132 -0.00202 0.00266 0.00065 2.85036 R25 2.06504 -0.00063 0.00062 -0.00145 -0.00084 2.06420 R26 2.06373 -0.00020 -0.00043 0.00047 0.00004 2.06376 R27 2.06289 0.00029 0.00059 -0.00056 0.00003 2.06292 R28 2.06444 0.00001 -0.00002 0.00001 -0.00002 2.06442 R29 2.58300 0.00033 -0.00001 0.00007 0.00006 2.58305 R30 2.04129 -0.00025 -0.00049 0.00047 -0.00002 2.04126 R31 2.78575 0.00021 0.00001 0.00030 0.00032 2.78607 R32 2.71622 0.00068 0.00116 -0.00112 0.00004 2.71626 R33 2.64947 -0.00089 -0.00166 0.00181 0.00015 2.64963 R34 2.64893 -0.00126 -0.00190 0.00188 -0.00002 2.64892 R35 2.61869 0.00034 -0.00012 0.00055 0.00043 2.61912 R36 2.04934 0.00012 0.00054 -0.00074 -0.00021 2.04913 R37 2.64759 -0.00113 -0.00136 0.00108 -0.00029 2.64730 R38 2.04851 -0.00004 0.00015 -0.00033 -0.00017 2.04834 R39 2.64529 -0.00072 -0.00115 0.00115 -0.00000 2.64529 R40 2.62030 0.00048 0.00014 0.00028 0.00042 2.62071 R41 2.04897 -0.00015 0.00001 -0.00022 -0.00021 2.04875 R42 2.04808 -0.00004 0.00007 -0.00014 -0.00007 2.04800 R43 2.63588 -0.00034 -0.00056 0.00040 -0.00016 2.63572 R44 2.63541 0.00074 0.00012 0.00031 0.00043 2.63584 R45 2.61973 -0.00019 0.00057 -0.00119 -0.00062 2.61911 R46 2.04517 0.00013 0.00006 0.00012 0.00017 2.04534 R47 2.61873 -0.00037 0.00025 -0.00075 -0.00050 2.61823 R48 2.62864 0.00020 0.00001 0.00024 0.00025 2.62889 R49 2.04741 -0.00012 -0.00011 0.00002 -0.00009 2.04732 R50 2.61748 -0.00021 -0.00057 0.00076 0.00019 2.61767 R51 2.04754 0.00004 0.00017 -0.00023 -0.00006 2.04748 A1 1.56379 -0.00082 -0.00166 0.00196 0.00030 1.56410 A2 1.86209 0.00017 0.00685 -0.01061 -0.00376 1.85832 A3 1.91178 0.00112 0.00028 0.00201 0.00229 1.91407 A4 2.11166 -0.00072 -0.00456 0.00572 0.00117 2.11282 A5 2.25713 -0.00040 0.00384 -0.00694 -0.00310 2.25403 A6 1.79647 -0.00264 -0.00287 -0.00082 -0.00370 1.79278 A7 1.79095 -0.00159 -0.00120 -0.00222 -0.00342 1.78753 A8 1.95334 0.00006 0.00064 -0.00022 0.00043 1.95376 A9 1.99999 0.00269 0.00319 0.00102 0.00421 2.00420 A10 2.12761 -0.00139 -0.00133 -0.00111 -0.00244 2.12517 A11 2.15555 -0.00130 -0.00185 0.00008 -0.00177 2.15379 A12 1.92557 0.00042 0.00059 0.00002 0.00062 1.92618 A13 2.14170 0.00019 -0.00006 0.00107 0.00102 2.14272 A14 2.21581 -0.00061 -0.00047 -0.00123 -0.00169 2.21412 A15 1.94353 0.00049 -0.00095 0.00327 0.00233 1.94586 A16 1.90352 -0.00010 0.00346 -0.00677 -0.00330 1.90022 A17 1.86089 -0.00036 -0.00218 0.00188 -0.00030 1.86059 A18 1.93485 -0.00065 -0.00373 0.00445 0.00071 1.93557 A19 1.91822 0.00025 0.00144 -0.00165 -0.00021 1.91801 A20 1.90093 0.00038 0.00213 -0.00143 0.00069 1.90162 A21 1.91423 0.00014 0.00160 -0.00289 -0.00130 1.91293 A22 1.93063 -0.00128 -0.00282 0.00488 0.00207 1.93270 A23 1.86790 0.00047 -0.00078 -0.00118 -0.00196 1.86594 A24 1.91680 0.00150 0.00270 0.00047 0.00317 1.91997 A25 1.90787 -0.00174 -0.00303 0.00193 -0.00110 1.90677 A26 1.92574 0.00085 0.00222 -0.00328 -0.00106 1.92467 A27 1.93890 0.00023 -0.00205 0.00218 0.00014 1.93905 A28 1.92881 -0.00006 -0.00279 0.00723 0.00444 1.93325 A29 1.88725 0.00004 0.00170 -0.00270 -0.00101 1.88624 A30 1.91457 -0.00086 -0.00167 -0.00081 -0.00247 1.91210 A31 1.90744 -0.00008 0.00257 -0.00517 -0.00260 1.90484 A32 1.88579 0.00076 0.00246 -0.00098 0.00148 1.88726 A33 1.91883 0.00028 -0.00266 0.00483 0.00217 1.92100 A34 1.92222 0.00015 0.00244 -0.00318 -0.00074 1.92148 A35 1.92890 -0.00026 -0.00043 -0.00019 -0.00061 1.92829 A36 1.90005 -0.00014 0.00105 -0.00176 -0.00071 1.89934 A37 1.90081 -0.00014 -0.00161 0.00183 0.00022 1.90103 A38 1.89249 0.00009 0.00123 -0.00159 -0.00036 1.89212 A39 1.98693 0.00083 0.00065 -0.00074 -0.00010 1.98684 A40 2.13174 0.00142 -0.00146 0.00384 0.00236 2.13410 A41 2.16429 -0.00226 0.00088 -0.00346 -0.00261 2.16169 A42 1.92471 0.00050 0.00072 -0.00016 0.00056 1.92527 A43 2.10992 -0.00019 0.00173 -0.00320 -0.00146 2.10846 A44 2.24831 -0.00032 -0.00249 0.00341 0.00092 2.24923 A45 1.99592 -0.00058 -0.00034 -0.00089 -0.00123 1.99469 A46 2.08409 0.00038 -0.00012 0.00109 0.00097 2.08507 A47 2.20310 0.00020 0.00044 -0.00019 0.00025 2.20335 A48 2.10978 0.00021 0.00128 -0.00174 -0.00047 2.10931 A49 2.09010 0.00028 -0.00005 0.00070 0.00065 2.09076 A50 2.08330 -0.00049 -0.00123 0.00105 -0.00018 2.08312 A51 2.10411 0.00037 0.00081 -0.00065 0.00016 2.10427 A52 2.09996 -0.00038 -0.00196 0.00230 0.00035 2.10031 A53 2.07900 0.00001 0.00111 -0.00161 -0.00050 2.07850 A54 2.08485 0.00035 0.00166 -0.00207 -0.00041 2.08445 A55 2.10108 0.00022 0.00205 -0.00260 -0.00055 2.10053 A56 2.09721 -0.00057 -0.00371 0.00467 0.00096 2.09817 A57 2.08897 0.00015 0.00100 -0.00121 -0.00021 2.08876 A58 2.08906 0.00073 0.00261 -0.00310 -0.00050 2.08856 A59 2.10515 -0.00088 -0.00361 0.00431 0.00071 2.10586 A60 2.08396 0.00062 0.00278 -0.00339 -0.00060 2.08336 A61 2.09692 -0.00062 -0.00366 0.00456 0.00089 2.09781 A62 2.10230 -0.00000 0.00088 -0.00117 -0.00029 2.10201 A63 2.10494 0.00003 -0.00043 0.00077 0.00034 2.10528 A64 2.08532 -0.00030 -0.00239 0.00320 0.00081 2.08613 A65 2.09289 0.00027 0.00283 -0.00397 -0.00115 2.09175 A66 2.10923 -0.00170 -0.00207 0.00046 -0.00159 2.10764 A67 2.12818 0.00156 0.00089 0.00056 0.00148 2.12966 A68 2.04557 0.00013 0.00092 -0.00093 0.00001 2.04558 A69 2.08805 0.00010 0.00040 -0.00072 -0.00031 2.08773 A70 2.09600 -0.00015 -0.00198 0.00293 0.00095 2.09696 A71 2.09913 0.00005 0.00155 -0.00219 -0.00064 2.09849 A72 2.06694 0.00018 0.00228 -0.00346 -0.00118 2.06576 A73 2.07436 -0.00018 -0.00053 0.00063 0.00010 2.07446 A74 2.14188 -0.00000 -0.00174 0.00283 0.00108 2.14296 A75 2.06204 0.00005 0.00135 -0.00219 -0.00084 2.06121 A76 2.09874 -0.00015 -0.00301 0.00465 0.00164 2.10038 A77 2.12239 0.00010 0.00166 -0.00246 -0.00080 2.12159 A78 2.07848 0.00018 -0.00006 0.00043 0.00037 2.07886 A79 2.12291 0.00003 0.00162 -0.00249 -0.00088 2.12203 A80 2.08179 -0.00022 -0.00155 0.00206 0.00050 2.08230 A81 2.07670 0.00115 0.00178 -0.00130 0.00048 2.07718 A82 2.05614 -0.00069 -0.00095 0.00070 -0.00026 2.05588 A83 2.15031 -0.00046 -0.00085 0.00057 -0.00029 2.15002 A84 3.13071 0.00098 0.00778 0.00457 0.01235 3.14307 A85 3.14745 -0.00037 -0.00444 0.00269 -0.00175 3.14570 D1 0.00261 -0.00005 -0.00320 0.00661 0.00341 0.00601 D2 3.12255 -0.00029 0.00135 -0.01106 -0.00973 3.11282 D3 0.00497 0.00005 0.00205 -0.00368 -0.00163 0.00334 D4 -3.11519 0.00003 0.00374 -0.00602 -0.00228 -3.11747 D5 1.22059 0.00051 -0.05296 0.08151 0.02855 1.24914 D6 -0.89631 -0.00063 -0.05556 0.07967 0.02411 -0.87220 D7 -2.99476 -0.00122 -0.05616 0.08157 0.02541 -2.96935 D8 0.00518 0.00012 0.00212 -0.00161 0.00052 0.00570 D9 3.07599 0.00011 -0.00321 0.00858 0.00536 3.08135 D10 -0.00661 -0.00013 -0.00217 0.00110 -0.00106 -0.00767 D11 -3.13317 -0.00021 -0.00792 0.01017 0.00227 -3.13090 D12 -3.06975 -0.00012 0.00427 -0.01091 -0.00666 -3.07641 D13 0.08688 -0.00020 -0.00148 -0.00185 -0.00334 0.08354 D14 -1.56680 -0.00036 -0.01130 0.01652 0.00523 -1.56157 D15 2.57560 0.00020 -0.00834 0.01339 0.00506 2.58065 D16 0.52557 0.00001 -0.01144 0.01755 0.00610 0.53168 D17 1.48853 -0.00030 -0.01810 0.02950 0.01140 1.49993 D18 -0.65226 0.00026 -0.01514 0.02637 0.01123 -0.64103 D19 -2.70228 0.00006 -0.01825 0.03053 0.01228 -2.69001 D20 -0.00222 -0.00009 -0.00148 0.00165 0.00017 -0.00206 D21 3.13089 0.00001 -0.00031 0.00065 0.00034 3.13123 D22 -0.00157 0.00002 0.00024 -0.00101 -0.00077 -0.00234 D23 -3.13454 -0.00008 -0.00095 0.00002 -0.00093 -3.13547 D24 0.00484 0.00006 0.00115 -0.00009 0.00106 0.00590 D25 3.13060 0.00015 0.00720 -0.00961 -0.00241 3.12819 D26 -0.00940 0.00004 0.00340 -0.00757 -0.00417 -0.01358 D27 -3.12888 0.00022 -0.00122 0.01037 0.00913 -3.11975 D28 0.01355 -0.00001 -0.00178 0.00468 0.00289 0.01644 D29 -3.14039 -0.00001 -0.00278 0.00547 0.00268 -3.13770 D30 0.96217 0.00015 -0.01899 0.01388 -0.00511 0.95706 D31 3.08737 -0.00038 -0.01971 0.01838 -0.00133 3.08603 D32 -1.08075 0.00051 -0.01721 0.01585 -0.00135 -1.08210 D33 3.08484 -0.00009 -0.01781 0.01059 -0.00722 3.07762 D34 -1.07315 -0.00062 -0.01853 0.01509 -0.00345 -1.07659 D35 1.04192 0.00027 -0.01603 0.01256 -0.00347 1.03846 D36 -1.09593 0.00013 -0.01662 0.01058 -0.00603 -1.10196 D37 1.02927 -0.00040 -0.01734 0.01508 -0.00226 1.02701 D38 -3.13884 0.00049 -0.01484 0.01255 -0.00228 -3.14112 D39 -0.97047 -0.00046 -0.01921 -0.05782 -0.07703 -1.04750 D40 1.15892 -0.00144 -0.02462 -0.05239 -0.07701 1.08191 D41 -3.06352 -0.00053 -0.02222 -0.05107 -0.07329 -3.13680 D42 -3.08584 -0.00079 -0.02116 -0.05768 -0.07885 3.11850 D43 -0.95645 -0.00178 -0.02657 -0.05225 -0.07883 -1.03528 D44 1.10429 -0.00087 -0.02417 -0.05093 -0.07510 1.02919 D45 1.09305 -0.00014 -0.02055 -0.05829 -0.07883 1.01421 D46 -3.06075 -0.00112 -0.02595 -0.05286 -0.07881 -3.13956 D47 -1.00001 -0.00021 -0.02356 -0.05154 -0.07509 -1.07510 D48 -0.05264 0.00048 0.01618 0.01684 0.03301 -0.01963 D49 3.11137 0.00103 0.02644 0.01131 0.03776 -3.13405 D50 2.01932 -0.00002 0.01600 0.01377 0.02977 2.04909 D51 -1.09985 0.00053 0.02627 0.00824 0.03451 -1.06534 D52 -2.15423 0.00126 0.01879 0.01353 0.03231 -2.12191 D53 1.00979 0.00181 0.02905 0.00800 0.03706 1.04685 D54 1.02198 -0.00026 -0.00788 0.01585 0.00797 1.02995 D55 3.11565 -0.00016 -0.00673 0.01472 0.00799 3.12364 D56 -1.07686 -0.00011 -0.00391 0.01059 0.00668 -1.07018 D57 -1.11567 0.00026 -0.00187 0.00582 0.00395 -1.11172 D58 0.97799 0.00036 -0.00072 0.00469 0.00398 0.98197 D59 3.06867 0.00041 0.00211 0.00055 0.00266 3.07134 D60 3.10299 -0.00011 -0.00540 0.01056 0.00515 3.10814 D61 -1.08653 -0.00001 -0.00426 0.00943 0.00518 -1.08135 D62 1.00414 0.00004 -0.00143 0.00530 0.00387 1.00801 D63 2.39616 0.00007 -0.01148 0.00725 -0.00422 2.39194 D64 -0.76933 -0.00015 -0.00646 -0.01220 -0.01865 -0.78798 D65 -1.74339 -0.00027 -0.01701 0.01426 -0.00275 -1.74614 D66 1.37431 -0.00048 -0.01199 -0.00518 -0.01718 1.35713 D67 0.33452 -0.00040 -0.01341 0.00698 -0.00643 0.32809 D68 -2.83097 -0.00062 -0.00839 -0.01246 -0.02086 -2.85183 D69 -0.01136 -0.00003 -0.00064 0.00033 -0.00030 -0.01166 D70 -3.13962 -0.00003 0.00045 -0.00053 -0.00008 -3.13970 D71 3.10662 -0.00001 -0.00242 0.00280 0.00038 3.10700 D72 -0.02164 -0.00002 -0.00133 0.00194 0.00060 -0.02104 D73 2.85122 0.00002 -0.00235 0.00487 0.00252 2.85374 D74 -0.29115 0.00002 -0.00330 0.00616 0.00286 -0.28829 D75 -0.30431 0.00002 -0.00348 0.00575 0.00227 -0.30204 D76 2.83650 0.00001 -0.00444 0.00705 0.00261 2.83912 D77 3.12917 0.00000 -0.00192 0.00313 0.00122 3.13039 D78 -0.02861 -0.00005 -0.00456 0.00625 0.00169 -0.02691 D79 -0.01165 0.00001 -0.00097 0.00184 0.00088 -0.01077 D80 3.11376 -0.00005 -0.00361 0.00496 0.00135 3.11511 D81 -3.13293 0.00001 0.00208 -0.00315 -0.00107 -3.13400 D82 -0.00022 0.00004 0.00322 -0.00461 -0.00139 -0.00162 D83 0.00790 0.00000 0.00115 -0.00188 -0.00073 0.00717 D84 3.14060 0.00003 0.00228 -0.00334 -0.00106 3.13955 D85 0.00762 -0.00002 -0.00024 -0.00004 -0.00027 0.00734 D86 3.14032 -0.00003 -0.00086 0.00072 -0.00014 3.14019 D87 -3.11798 0.00004 0.00241 -0.00316 -0.00075 -3.11873 D88 0.01472 0.00003 0.00178 -0.00240 -0.00061 0.01411 D89 3.13789 0.00003 0.00151 -0.00221 -0.00070 3.13719 D90 0.00020 0.00002 0.00130 -0.00177 -0.00048 -0.00028 D91 0.00517 0.00003 0.00210 -0.00292 -0.00083 0.00434 D92 -3.13252 0.00003 0.00188 -0.00249 -0.00061 -3.13313 D93 -3.14158 -0.00001 -0.00133 0.00217 0.00084 -3.14074 D94 0.00467 -0.00004 -0.00233 0.00320 0.00088 0.00554 D95 -0.00389 -0.00001 -0.00112 0.00174 0.00062 -0.00327 D96 -3.14083 -0.00004 -0.00211 0.00277 0.00066 -3.14017 D97 -0.00022 -0.00000 -0.00011 0.00010 -0.00001 -0.00023 D98 -3.13289 -0.00003 -0.00123 0.00153 0.00031 -3.13258 D99 3.13670 0.00002 0.00088 -0.00092 -0.00004 3.13666 D100 0.00404 -0.00000 -0.00024 0.00051 0.00027 0.00431 D101 -3.11275 0.00010 0.00430 -0.00339 0.00092 -3.11184 D102 0.02531 0.00019 0.00054 0.00357 0.00411 0.02942 D103 0.00744 -0.00041 -0.00549 0.00190 -0.00359 0.00386 D104 -3.13767 -0.00031 -0.00925 0.00886 -0.00039 -3.13807 D105 -0.02194 0.00055 -0.00175 0.00837 0.00663 -0.01531 D106 3.11103 -0.00017 -0.00517 0.00443 -0.00073 3.11031 D107 3.14130 0.00110 0.00823 0.00301 0.01123 -3.13066 D108 -0.00892 0.00039 0.00480 -0.00093 0.00388 -0.00504 D109 3.13727 0.00017 0.00265 -0.00150 0.00115 3.13842 D110 -0.00126 0.00015 0.00269 -0.00198 0.00071 -0.00056 D111 -0.00079 0.00007 0.00644 -0.00849 -0.00205 -0.00284 D112 -3.13933 0.00005 0.00648 -0.00897 -0.00249 3.14137 D113 3.14070 0.00015 0.00121 0.00046 0.00167 -3.14081 D114 0.00188 -0.00009 -0.00153 0.00117 -0.00037 0.00150 D115 -0.00396 0.00017 0.00118 0.00094 0.00211 -0.00185 D116 3.14040 -0.00007 -0.00156 0.00164 0.00007 3.14047 D117 0.00268 -0.00020 -0.00199 0.00010 -0.00189 0.00079 D118 -3.13892 -0.00036 -0.00259 -0.00137 -0.00395 3.14032 D119 3.14147 0.00004 0.00080 -0.00060 0.00018 -3.14154 D120 -0.00013 -0.00012 0.00020 -0.00207 -0.00188 -0.00201 D121 3.13692 -0.00078 -0.00441 -0.00399 -0.00839 3.12853 D122 0.00385 -0.00008 -0.00105 -0.00008 -0.00113 0.00272 D123 -0.00467 -0.00062 -0.00383 -0.00256 -0.00638 -0.01105 D124 -3.13774 0.00008 -0.00046 0.00135 0.00089 -3.13685 Item Value Threshold Converged? Maximum Force 0.003067 0.000002 NO RMS Force 0.000653 0.000001 NO Maximum Displacement 0.407817 0.000006 NO RMS Displacement 0.104201 0.000004 NO Predicted change in Energy=-4.057970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974580 7.902402 6.670885 2 9 0 -1.996992 10.810450 2.873821 3 9 0 2.372648 9.473088 -0.033589 4 8 0 1.102332 8.425598 4.475074 5 7 0 1.135985 11.206212 5.043973 6 7 0 2.192633 10.942983 5.839836 7 7 0 2.699304 12.585261 4.375415 8 7 0 -0.482549 7.363493 6.504824 9 7 0 3.728454 4.221228 12.032534 10 6 0 3.103327 11.792838 5.404187 11 6 0 1.455368 12.180379 4.175906 12 6 0 -0.086510 10.426193 5.138557 13 6 0 -0.046899 9.191416 4.200005 14 6 0 -1.339087 8.336048 4.387987 15 6 0 -1.341136 7.124106 3.446615 16 6 0 -1.466679 7.866555 5.815713 17 6 0 -2.204202 7.202673 8.035286 18 6 0 -0.879282 6.990117 7.774903 19 6 0 2.949657 4.693515 11.316604 20 6 0 0.107735 6.403954 8.700017 21 6 0 -0.151075 6.331347 10.076132 22 6 0 0.775443 5.767073 10.938742 23 6 0 1.982672 5.274861 10.426075 24 6 0 2.258797 5.347981 9.055703 25 6 0 1.321867 5.911024 8.202227 26 6 0 0.069338 9.661921 2.755549 27 6 0 1.184934 9.332940 1.985760 28 6 0 1.282866 9.803117 0.685657 29 6 0 0.310630 10.597773 0.100069 30 6 0 -0.807944 10.929841 0.857579 31 6 0 -0.906187 10.458842 2.156547 32 1 0 4.087963 11.848356 5.847009 33 1 0 0.757733 12.564253 3.444320 34 1 0 0.949652 7.997927 5.338382 35 1 0 -2.200154 8.968244 4.159788 36 1 0 -2.764576 6.973310 8.929817 37 1 0 -1.074394 6.729977 10.481587 38 1 0 0.572340 5.713915 12.002150 39 1 0 3.194934 4.963528 8.666817 40 1 0 1.524008 5.963997 7.138808 41 1 0 1.969373 8.714244 2.402108 42 1 0 0.428194 10.944445 -0.919608 43 1 0 -1.601637 11.548736 0.456399 44 1 0 -0.934460 11.069026 4.900104 45 1 0 -0.169224 10.101108 6.176145 46 1 0 -0.466810 6.498668 3.639116 47 1 0 -2.242101 6.528221 3.604375 48 1 0 -1.321069 7.449826 2.404050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.881611 0.000000 3 F 8.718364 5.416209 0.000000 4 O 4.660100 4.225795 4.799894 0.000000 5 N 5.518945 3.831675 5.505878 2.838414 0.000000 6 N 6.052757 5.134956 6.057237 3.064076 1.348775 7 N 7.706576 5.240222 5.406629 4.456798 2.189226 8 N 2.555038 5.230606 7.439986 2.785641 4.418170 9 N 9.339645 12.652296 13.229194 9.038165 10.215227 10 C 7.326730 5.777637 5.956890 4.025611 2.084303 11 C 6.644581 3.935851 5.088287 3.783189 1.343335 12 C 4.130194 2.987746 5.805769 2.419904 1.453228 13 C 4.042045 2.860577 4.884349 1.408145 2.484129 14 C 2.841569 2.974593 5.883890 2.444612 3.846315 15 C 3.697270 3.787793 5.605508 2.953328 5.035005 16 C 1.733889 4.195531 7.178838 2.951213 4.303807 17 C 1.716011 6.300771 9.550345 5.010371 6.011084 18 C 2.537990 6.313860 8.815483 4.108073 5.412461 19 C 8.183902 11.539794 12.328996 8.009219 9.222284 20 C 3.982887 7.602082 9.530230 4.788153 6.122551 21 C 4.694262 8.680038 10.883297 6.109726 7.123444 22 C 6.069342 9.907826 11.690922 6.996686 8.028855 23 C 6.751279 10.174331 11.277489 6.790916 8.053870 24 C 6.292905 9.282563 9.982219 5.638377 7.188432 25 C 4.976952 7.963110 9.034440 4.501438 6.168317 26 C 5.262243 2.367029 3.622180 2.356340 2.959637 27 C 6.426383 3.618887 2.346929 2.650808 3.586672 28 C 7.586931 4.069429 1.346796 4.036067 4.580957 29 C 7.825168 3.614423 2.352594 4.948314 5.049119 30 C 6.903205 2.343784 3.610051 4.796526 4.623975 31 C 5.585059 1.352023 4.064377 3.680190 3.614728 32 H 8.131964 6.851552 6.570055 4.744625 3.125922 33 H 6.787764 3.315088 4.925352 4.278980 2.132192 34 H 4.145394 4.760994 5.749703 0.975455 3.227148 35 H 2.835730 2.255817 6.224933 3.361589 4.113406 36 H 2.451547 7.210264 10.629327 6.075100 6.944898 37 H 4.416643 8.682140 11.400688 6.609951 7.381741 38 H 6.767015 10.765804 12.737013 8.018166 8.882525 39 H 7.119244 9.731465 9.834092 5.825429 7.505689 40 H 4.920738 7.353616 8.029769 3.651406 5.658596 41 H 6.582113 4.510947 2.582846 2.265450 3.726109 42 H 8.857115 4.504397 2.594383 5.991799 6.011140 43 H 7.334887 2.558379 4.510359 5.763263 5.353292 44 H 4.162363 2.302533 6.150228 3.364058 2.079967 45 H 3.598486 3.840475 6.739162 2.705148 2.051009 46 H 4.177440 4.638815 5.513479 2.621848 5.167547 47 H 3.439242 4.351009 6.572894 3.942510 5.947059 48 H 4.598348 3.459964 4.866130 3.333788 5.207374 6 7 8 9 10 6 N 0.000000 7 N 2.257947 0.000000 8 N 4.517915 6.474986 0.000000 9 N 9.267698 11.386293 7.626398 0.000000 10 C 1.319624 1.359979 5.804223 10.082412 0.000000 11 C 2.200767 1.323295 5.690499 11.412344 2.091562 12 C 2.439951 3.606206 3.376931 10.029080 3.480422 13 C 3.282154 4.369277 2.973766 10.015216 4.259269 14 C 4.623529 5.862129 2.482040 10.052403 5.719886 15 C 5.727028 6.856532 3.185455 10.384866 6.736646 16 C 4.780749 6.457249 1.302482 8.884069 6.039040 17 C 6.175928 8.149312 2.309170 7.750059 7.494142 18 C 5.367149 7.461128 1.381993 6.857506 6.674398 19 C 8.344095 10.512966 6.485526 1.158505 9.240167 20 C 5.755885 7.976651 2.467392 5.383267 6.991147 21 C 6.686281 8.929405 3.732216 4.830202 7.889618 22 C 7.402520 9.657442 4.877574 3.508032 8.506479 23 C 7.294195 9.516617 5.080935 2.595883 8.304170 24 C 6.453698 8.630027 4.252558 3.505850 7.455399 25 C 5.626699 7.815835 2.871717 4.828904 6.752656 26 C 3.957566 4.252834 4.432202 11.360137 4.556443 27 C 4.296697 4.310610 5.203957 11.555811 4.627848 28 C 5.356542 4.833315 6.552188 12.879829 5.434850 29 C 6.050292 5.285305 7.218767 13.954410 6.112365 30 C 5.816058 5.236064 6.687010 13.800870 6.059245 31 C 4.837737 4.737572 5.354266 12.566735 5.329438 32 H 2.100482 2.153368 6.437103 9.826650 1.081055 33 H 3.228925 2.153387 6.160592 12.336477 3.152455 34 H 3.235709 5.003220 1.953023 8.172935 4.363942 35 H 5.100856 6.093766 3.320329 10.939043 6.136266 36 H 7.062592 9.060383 3.352682 7.704560 8.371988 37 H 7.068857 9.263395 4.070168 5.636187 8.298548 38 H 8.242731 10.483629 5.835622 3.491431 9.321605 39 H 6.689567 8.760856 4.894684 3.487650 7.569189 40 H 5.188901 7.270406 2.527211 5.643170 6.283195 41 H 4.103059 4.405849 4.966762 10.771567 4.447029 42 H 6.985939 5.990616 8.293062 14.961663 6.918562 43 H 6.613987 5.910259 7.439897 14.700651 6.832048 44 H 3.267675 3.972217 4.063290 10.931910 4.133005 45 H 2.529866 4.200249 2.775021 9.168542 3.763968 46 H 5.627410 6.900219 2.993402 9.655902 6.624922 47 H 6.644869 7.854917 3.493753 10.583176 7.715512 48 H 6.029334 6.813396 4.186516 11.341482 6.887514 11 12 13 14 15 11 C 0.000000 12 C 2.526115 0.000000 13 C 3.345338 1.551490 0.000000 14 C 4.757398 2.549707 1.561006 0.000000 15 C 5.823933 3.916699 2.552727 1.534597 0.000000 16 C 5.462271 2.985825 2.526172 1.508345 2.485883 17 C 7.284561 4.823561 4.828917 3.916090 4.669793 18 C 6.733661 4.402888 4.280008 3.673439 4.354921 19 C 10.453498 8.958246 8.936243 8.925644 9.287380 20 C 7.459945 5.375884 5.295655 4.941648 5.496916 21 C 8.461944 6.414949 6.536032 6.146966 6.781977 22 C 9.344985 7.489493 7.603482 7.347331 7.902748 23 C 9.328925 7.666523 7.630367 7.540786 7.948602 24 C 8.434428 6.828816 6.608027 6.607638 6.897536 25 C 7.452107 5.635278 5.352782 5.244983 5.583816 26 C 3.206418 2.507414 1.523594 2.531097 2.984546 27 C 3.602469 3.570980 2.537779 3.624247 3.659791 28 C 4.226460 4.700184 3.806980 4.768036 4.656756 29 C 4.519680 5.057027 4.349155 5.120860 5.098437 30 C 4.206866 4.370458 3.843583 4.412896 4.633683 31 C 3.552244 3.092785 2.553520 3.110141 3.601933 32 H 3.135822 4.466618 5.183534 6.627059 7.586537 33 H 1.081328 2.855606 3.548876 4.812990 5.830991 34 H 4.370355 2.647647 1.927026 2.501180 3.096782 35 H 4.866303 2.747925 2.165163 1.092329 2.155776 36 H 8.217126 5.785160 5.888708 4.951494 5.666959 37 H 8.710235 6.571598 6.824419 6.307257 7.051051 38 H 10.190437 8.351560 8.564457 8.276751 8.879595 39 H 8.676250 7.284038 6.952476 7.087992 7.245312 40 H 6.886720 5.148395 4.639024 4.625036 4.815309 41 H 3.927422 3.826954 2.743260 3.877196 3.818246 42 H 5.342928 6.102039 5.432243 6.172324 6.065428 43 H 4.855820 5.047605 4.689217 5.084061 5.346644 44 H 2.733285 1.090465 2.191648 2.809831 4.223791 45 H 3.311136 1.090463 2.178905 2.771556 4.205502 46 H 6.022022 4.221185 2.782411 2.167404 1.092097 47 H 6.778261 4.711101 3.502328 2.167423 1.091653 48 H 5.764217 4.226159 2.807508 2.172951 1.092445 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.225220 1.366892 0.000000 19 C 7.735116 6.604937 5.699018 0.000000 20 C 3.596831 2.534734 1.474322 4.224767 0.000000 21 C 4.715808 3.023176 2.501983 3.719651 1.402122 22 C 5.973305 4.401056 3.774100 2.454081 2.421434 23 C 6.314297 5.192518 4.261642 1.437382 2.787385 24 C 5.542556 4.939584 3.766244 2.453017 2.422531 25 C 4.158791 3.758908 2.488394 3.719056 1.401746 26 C 3.866172 6.252400 5.764749 10.308878 6.778829 27 C 4.883634 7.254037 6.577536 10.568972 7.404091 28 C 6.134146 8.540434 7.927500 11.912316 8.784373 29 C 6.579283 8.989926 8.563536 12.947409 9.570183 30 C 5.865215 8.207363 7.960897 12.743726 9.100877 31 C 4.519247 6.844491 6.602931 11.489699 7.764480 32 H 6.834455 8.121716 7.210602 9.077663 7.322798 33 H 5.713133 7.654840 7.246017 11.345744 8.123677 34 H 2.466529 4.225225 3.208943 7.117465 3.814468 35 H 2.119856 4.258726 4.327441 9.798667 5.702246 36 H 3.489995 1.080190 2.210982 6.598991 2.937200 37 H 4.818307 2.735744 2.726148 4.586657 2.162802 38 H 6.860281 5.065727 4.648173 2.676346 3.405303 39 H 6.187649 5.879054 4.637004 2.674778 3.406865 40 H 3.783454 4.029584 2.689487 4.593537 2.153315 41 H 4.917085 7.171909 6.320947 9.828299 6.961809 42 H 7.643854 10.055869 9.640577 13.969854 10.642178 43 H 6.503762 8.757333 8.652358 13.625432 9.866508 44 H 3.373043 5.137149 4.990492 9.844034 6.106424 45 H 2.608933 3.999809 3.569100 8.086644 4.485040 46 H 2.758338 4.779170 4.185258 8.595037 5.094291 47 H 2.698598 4.482109 4.411794 9.476233 5.612731 48 H 3.440103 5.705421 5.408564 10.260116 6.540224 21 22 23 24 25 21 C 0.000000 22 C 1.385979 0.000000 23 C 2.406553 1.400893 0.000000 24 C 2.795669 2.433478 1.399825 0.000000 25 C 2.420279 2.794247 2.405590 1.386822 0.000000 26 C 8.045634 9.090274 9.041245 7.943283 6.730852 27 C 8.732044 9.645672 9.399112 8.186402 7.097375 28 C 10.113871 11.030543 10.764319 9.531965 8.464558 29 C 10.859898 11.875544 11.736930 10.562152 9.414520 30 C 10.322759 11.436396 11.459601 10.381296 9.147048 31 C 8.962490 10.097897 10.178617 9.150758 7.886515 32 H 8.142009 8.595379 8.283172 7.476392 6.960622 33 H 9.146364 10.117724 10.167626 9.263660 8.198865 34 H 5.141534 6.030846 5.862324 4.749163 3.563050 35 H 6.793752 8.065723 8.390677 7.547087 6.171915 36 H 2.925157 4.245295 5.259267 5.281271 4.284490 37 H 1.084352 2.134965 3.386163 3.879848 3.407086 38 H 2.148045 1.083934 2.160051 3.414615 3.878151 39 H 3.879803 3.414859 2.159049 1.084154 2.149877 40 H 3.401282 3.877967 3.389897 2.143333 1.083756 41 H 8.310543 9.109632 8.730038 7.462293 6.474464 42 H 11.938280 12.943965 12.778306 11.583538 10.456666 43 H 11.039227 12.204821 12.312726 11.282745 10.016413 44 H 7.060493 8.215816 8.521641 7.758624 6.526869 45 H 5.424143 6.508348 6.781241 6.064598 4.887245 46 H 6.446926 7.440630 7.318502 6.171906 4.936261 47 H 6.804027 7.967300 8.121281 7.167149 5.850047 48 H 7.840964 8.948072 8.944163 7.840770 6.555294 26 27 28 29 30 26 C 0.000000 27 C 1.394761 0.000000 28 C 2.403548 1.385974 0.000000 29 C 2.825883 2.433113 1.385509 0.000000 30 C 2.445309 2.791854 2.381291 1.391150 0.000000 31 C 1.394824 2.381094 2.717617 2.393543 1.385212 32 H 5.521500 5.446479 6.220219 6.989958 7.050389 33 H 3.061343 3.570894 3.938256 3.905248 3.437132 34 H 3.196068 3.616309 5.001758 5.882811 5.635855 35 H 2.757474 4.039581 4.989792 5.043879 4.085425 36 H 7.306249 8.329850 9.610190 10.027864 9.200194 37 H 8.342426 9.168373 10.533808 11.164858 10.503875 38 H 10.066747 10.667740 12.053607 12.867793 12.381944 39 H 8.172352 8.232156 9.527673 10.651437 10.611510 40 H 5.916390 6.165927 7.512666 8.513990 8.339751 41 H 2.152475 1.082347 2.145494 3.405657 3.874007 42 H 3.909019 3.407458 2.147084 1.083395 2.164866 43 H 3.411498 3.874748 3.379364 2.165194 1.083478 44 H 2.754390 3.999903 4.927537 4.981231 4.046898 45 H 3.456916 4.470251 5.687074 6.115197 5.420508 46 H 3.327809 3.673546 4.764837 5.471008 5.242958 47 H 3.985390 4.714969 5.627544 5.946247 5.382932 48 H 2.636313 3.162457 3.907855 4.228515 3.842574 31 32 33 34 35 31 C 0.000000 32 H 6.363315 0.000000 33 H 2.976532 4.168435 0.000000 34 H 4.429933 4.993345 4.947285 0.000000 35 H 2.812331 7.119141 4.710867 3.500268 0.000000 36 H 7.840900 8.956956 8.588130 5.267232 5.201106 37 H 9.123542 8.621313 9.323014 5.670716 6.800170 38 H 11.028883 9.374259 10.963483 7.054423 8.931966 39 H 9.455225 7.493309 9.538629 5.032629 8.090614 40 H 7.136694 6.547388 7.602618 2.776382 5.636439 41 H 3.372353 5.116485 4.168554 3.189771 4.531987 42 H 3.388084 7.745842 4.666503 6.936593 6.050938 43 H 2.135890 7.843468 3.940251 6.553707 4.553269 44 H 2.810734 5.169983 2.686732 3.629548 2.561900 45 H 4.102225 4.613550 3.793310 2.525292 3.077946 46 H 4.251357 7.364774 6.191023 2.672386 3.061762 47 H 4.396664 8.567552 6.742278 3.918432 2.502790 48 H 3.047550 7.775516 5.617913 3.750585 2.482136 36 37 38 39 40 36 H 0.000000 37 H 2.307362 0.000000 38 H 4.707474 2.460940 0.000000 39 H 6.294772 4.963960 4.308773 0.000000 40 H 4.755878 4.302626 4.961885 2.475428 0.000000 41 H 8.249369 8.858883 10.154530 7.403813 5.495319 42 H 11.089403 12.247725 13.940985 11.632961 9.536443 43 H 9.699781 11.135655 13.117762 11.566462 9.252760 44 H 6.030157 7.071060 9.021459 8.277508 6.092388 45 H 4.909346 5.542625 7.330738 6.626895 4.572684 46 H 5.787618 6.873287 8.463806 6.406466 4.061659 47 H 5.369489 6.978560 8.894200 7.591965 5.195589 48 H 6.700478 8.113300 9.935890 8.111610 5.720148 41 42 43 44 45 41 H 0.000000 42 H 4.287521 0.000000 43 H 4.957040 2.525624 0.000000 44 H 4.496357 5.978411 4.519044 0.000000 45 H 4.554156 7.170623 6.071485 1.775030 0.000000 46 H 3.517663 6.430236 6.076241 4.764132 4.416180 47 H 4.894962 6.862939 5.960329 4.899770 4.865834 48 H 3.525020 5.130203 4.546771 4.413429 4.752340 46 47 48 46 H 0.000000 47 H 1.775877 0.000000 48 H 1.777596 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340351 0.0721560 0.0649191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8831964815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.048891 -0.002090 0.000912 Rot= 0.999999 -0.000166 -0.000800 0.001220 Ang= -0.17 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1367 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2801 2681. Error on total polarization charges = 0.01072 SCF Done: E(RM062X) = -1794.88277012 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000464290 0.000779090 -0.000255338 2 9 -0.001019563 0.000246789 0.000549799 3 9 -0.001871108 0.000569574 0.000961022 4 8 -0.002529833 0.000766114 0.000450867 5 7 -0.000843719 -0.002070194 0.001188431 6 7 -0.000316577 -0.000847505 0.000407307 7 7 -0.001752509 -0.000558429 -0.000425740 8 7 -0.000796833 0.000777880 0.000401938 9 7 -0.000859848 0.000687969 -0.000768736 10 6 -0.001464749 0.000367511 -0.000877685 11 6 0.002580847 0.001853755 0.000217317 12 6 0.001822888 0.000107887 -0.000401912 13 6 0.001107143 -0.000270206 0.000198477 14 6 0.000776089 0.000118435 0.000279890 15 6 -0.000118854 -0.000234501 0.000177728 16 6 0.000565692 -0.000517379 -0.000495920 17 6 0.000053119 -0.000142019 -0.000083293 18 6 0.000521043 -0.000156253 -0.000174866 19 6 0.001234526 -0.001130758 0.001220923 20 6 0.000457165 -0.000079054 0.000200266 21 6 0.000662399 -0.000427147 -0.000927610 22 6 0.000331755 0.000028901 -0.001226332 23 6 0.000182917 0.000072331 0.000260417 24 6 -0.001258058 0.000423519 0.000723772 25 6 -0.000719374 0.000227400 0.000274684 26 6 0.000125933 0.000159278 -0.000703145 27 6 -0.000298625 -0.000126770 0.000281102 28 6 0.001873041 -0.000408266 -0.001307337 29 6 0.000061639 -0.000151496 -0.000031754 30 6 0.000096287 -0.000162454 0.000248962 31 6 0.000935647 0.000314497 -0.000407398 32 1 -0.000236340 -0.000020826 -0.000126665 33 1 0.000187209 -0.000091739 -0.000389643 34 1 0.001113958 -0.000444258 -0.000332107 35 1 -0.000293897 0.000541293 -0.000141241 36 1 0.000226487 -0.000095684 -0.000166964 37 1 -0.000183397 0.000263797 -0.000159153 38 1 0.000433992 -0.000169310 0.000067589 39 1 0.000052499 -0.000011199 0.000382628 40 1 -0.000314737 0.000255562 -0.000121587 41 1 -0.000020161 0.000229027 0.000230993 42 1 0.000207976 -0.000097808 0.000097830 43 1 -0.000164530 -0.000003277 0.000142788 44 1 -0.000300990 0.000206823 -0.000501536 45 1 0.000071330 -0.000434138 0.000760253 46 1 0.000224661 0.000222805 0.000002694 47 1 -0.000132813 -0.000364124 0.000077704 48 1 0.000054562 -0.000205443 0.000220584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580847 RMS 0.000702998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757769 RMS 0.000481170 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= -2.39D-04 DEPred=-4.06D-04 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.2426D-01 7.6865D-01 Trust test= 5.89D-01 RLast= 2.56D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00256 0.00309 0.00399 0.00614 0.00751 Eigenvalues --- 0.01061 0.01106 0.01181 0.01377 0.01497 Eigenvalues --- 0.01597 0.01690 0.01721 0.01767 0.01794 Eigenvalues --- 0.02026 0.02100 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02198 0.02208 0.02209 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02288 0.02369 0.02470 Eigenvalues --- 0.02533 0.02567 0.02638 0.04255 0.04541 Eigenvalues --- 0.04822 0.05347 0.05406 0.05609 0.05655 Eigenvalues --- 0.05879 0.06639 0.07373 0.09434 0.12618 Eigenvalues --- 0.15665 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16046 0.16455 0.16659 Eigenvalues --- 0.17522 0.18500 0.19437 0.21994 0.22118 Eigenvalues --- 0.22358 0.22797 0.23270 0.23542 0.23729 Eigenvalues --- 0.23748 0.24380 0.24630 0.24930 0.24977 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25112 Eigenvalues --- 0.26714 0.27103 0.28132 0.28993 0.29015 Eigenvalues --- 0.30656 0.31160 0.33165 0.34098 0.34517 Eigenvalues --- 0.34536 0.34628 0.34725 0.34783 0.35013 Eigenvalues --- 0.35334 0.35398 0.35493 0.35503 0.35531 Eigenvalues --- 0.35551 0.35604 0.35731 0.35818 0.36035 Eigenvalues --- 0.36145 0.39523 0.40113 0.41938 0.42562 Eigenvalues --- 0.43070 0.43149 0.44779 0.45768 0.46605 Eigenvalues --- 0.46741 0.46859 0.46890 0.47057 0.47476 Eigenvalues --- 0.47859 0.48070 0.48351 0.49691 0.52304 Eigenvalues --- 0.52557 0.53932 0.54189 0.57099 0.60203 Eigenvalues --- 0.64251 0.64996 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.75136404D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47323 0.27776 0.27260 -0.02360 Iteration 1 RMS(Cart)= 0.04573662 RMS(Int)= 0.00019697 Iteration 2 RMS(Cart)= 0.00060881 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27657 0.00005 0.00215 -0.00087 0.00128 3.27785 R2 3.24279 0.00047 0.00047 0.00074 0.00120 3.24399 R3 2.55495 0.00118 0.00101 0.00071 0.00172 2.55667 R4 2.54507 -0.00217 -0.00258 -0.00099 -0.00356 2.54151 R5 2.66101 -0.00131 -0.00230 -0.00070 -0.00300 2.65801 R6 1.84334 -0.00027 -0.00166 0.00028 -0.00137 1.84197 R7 2.54881 -0.00103 0.00054 -0.00144 -0.00090 2.54792 R8 2.53853 0.00138 0.00117 0.00124 0.00242 2.54095 R9 2.74620 -0.00228 -0.00266 -0.00174 -0.00440 2.74180 R10 2.49373 -0.00004 -0.00020 -0.00001 -0.00021 2.49352 R11 2.56999 -0.00038 -0.00007 -0.00039 -0.00046 2.56953 R12 2.50066 -0.00276 -0.00140 -0.00224 -0.00364 2.49702 R13 2.46133 -0.00077 -0.00118 -0.00008 -0.00126 2.46008 R14 2.61159 -0.00078 -0.00023 -0.00064 -0.00087 2.61071 R15 2.18926 -0.00133 -0.00031 -0.00040 -0.00071 2.18854 R16 2.04290 -0.00027 0.00001 -0.00053 -0.00051 2.04238 R17 2.04341 0.00011 0.00024 -0.00000 0.00023 2.04365 R18 2.93189 -0.00128 -0.00039 -0.00140 -0.00179 2.93010 R19 2.06068 0.00047 0.00010 0.00091 0.00101 2.06169 R20 2.06068 0.00085 0.00068 0.00048 0.00115 2.06183 R21 2.94987 -0.00102 -0.00154 0.00011 -0.00143 2.94844 R22 2.87918 0.00011 0.00137 -0.00105 0.00032 2.87949 R23 2.89997 0.00016 -0.00005 0.00019 0.00015 2.90011 R24 2.85036 -0.00105 -0.00122 -0.00066 -0.00188 2.84848 R25 2.06420 0.00057 0.00048 0.00034 0.00082 2.06502 R26 2.06376 0.00005 -0.00011 -0.00004 -0.00015 2.06362 R27 2.06292 0.00032 0.00008 0.00046 0.00054 2.06346 R28 2.06442 -0.00027 0.00002 -0.00027 -0.00024 2.06418 R29 2.58305 0.00003 0.00006 -0.00004 0.00002 2.58307 R30 2.04126 -0.00024 -0.00007 -0.00035 -0.00041 2.04085 R31 2.78607 -0.00009 -0.00021 0.00012 -0.00009 2.78598 R32 2.71626 0.00071 0.00019 0.00086 0.00105 2.71731 R33 2.64963 -0.00107 -0.00039 -0.00106 -0.00145 2.64817 R34 2.64892 -0.00133 -0.00035 -0.00137 -0.00171 2.64720 R35 2.61912 0.00018 -0.00030 0.00034 0.00004 2.61916 R36 2.04913 0.00019 0.00023 0.00018 0.00041 2.04954 R37 2.64730 -0.00102 -0.00006 -0.00120 -0.00126 2.64604 R38 2.04834 -0.00001 0.00014 -0.00008 0.00007 2.04841 R39 2.64529 -0.00074 -0.00020 -0.00079 -0.00099 2.64429 R40 2.62071 0.00034 -0.00024 0.00051 0.00026 2.62098 R41 2.04875 -0.00009 0.00014 -0.00020 -0.00006 2.04869 R42 2.04800 0.00007 0.00005 0.00004 0.00009 2.04810 R43 2.63572 -0.00041 0.00007 -0.00058 -0.00051 2.63521 R44 2.63584 -0.00003 -0.00014 0.00015 0.00000 2.63584 R45 2.61911 0.00015 0.00050 -0.00013 0.00038 2.61949 R46 2.04534 -0.00006 -0.00011 0.00008 -0.00003 2.04531 R47 2.61823 -0.00023 0.00033 -0.00034 -0.00001 2.61823 R48 2.62889 0.00024 -0.00018 0.00034 0.00015 2.62905 R49 2.04732 -0.00010 0.00004 -0.00016 -0.00013 2.04719 R50 2.61767 -0.00033 -0.00022 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2.07399 A74 2.14296 -0.00016 -0.00101 0.00002 -0.00099 2.14197 A75 2.06121 0.00009 0.00075 0.00001 0.00076 2.06197 A76 2.10038 -0.00027 -0.00158 -0.00030 -0.00189 2.09849 A77 2.12159 0.00019 0.00083 0.00029 0.00112 2.12272 A78 2.07886 0.00003 -0.00020 0.00020 0.00000 2.07886 A79 2.12203 0.00019 0.00083 0.00029 0.00112 2.12315 A80 2.08230 -0.00023 -0.00063 -0.00049 -0.00112 2.08118 A81 2.07718 0.00018 0.00017 0.00082 0.00098 2.07816 A82 2.05588 0.00004 -0.00020 -0.00014 -0.00034 2.05554 A83 2.15002 -0.00022 0.00006 -0.00070 -0.00064 2.14938 A84 3.14307 -0.00010 -0.00231 0.00311 0.00080 3.14387 A85 3.14570 -0.00027 -0.00199 -0.00466 -0.00665 3.13905 D1 0.00601 -0.00029 -0.00337 -0.00345 -0.00682 -0.00080 D2 3.11282 -0.00001 0.00688 -0.00472 0.00218 3.11499 D3 0.00334 0.00023 0.00184 0.00325 0.00509 0.00843 D4 -3.11747 0.00013 0.00227 0.00180 0.00407 -3.11340 D5 1.24914 -0.00027 -0.02940 0.00667 -0.02272 1.22641 D6 -0.87220 0.00050 -0.02632 0.00488 -0.02144 -0.89364 D7 -2.96935 -0.00015 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-0.00032 D98 -3.13258 -0.00003 -0.00047 -0.00053 -0.00100 -3.13358 D99 3.13666 0.00002 0.00019 0.00050 0.00069 3.13735 D100 0.00431 -0.00001 -0.00027 0.00005 -0.00022 0.00409 D101 -3.11184 0.00000 0.00077 0.00128 0.00205 -3.10979 D102 0.02942 -0.00007 -0.00135 0.00082 -0.00053 0.02890 D103 0.00386 -0.00010 -0.00027 -0.00339 -0.00367 0.00019 D104 -3.13807 -0.00017 -0.00239 -0.00385 -0.00624 3.13888 D105 -0.01531 -0.00011 -0.00350 0.00076 -0.00274 -0.01805 D106 3.11031 0.00001 -0.00122 -0.00098 -0.00220 3.10810 D107 -3.13066 -0.00001 -0.00246 0.00553 0.00307 -3.12758 D108 -0.00504 0.00011 -0.00018 0.00379 0.00361 -0.00143 D109 3.13842 0.00005 0.00028 0.00156 0.00184 3.14027 D110 -0.00056 0.00002 0.00071 0.00077 0.00148 0.00092 D111 -0.00284 0.00012 0.00240 0.00202 0.00443 0.00159 D112 3.14137 0.00009 0.00283 0.00123 0.00406 -3.13776 D113 -3.14081 0.00001 -0.00023 0.00089 0.00066 -3.14015 D114 0.00150 -0.00003 -0.00014 -0.00090 -0.00104 0.00046 D115 -0.00185 0.00004 -0.00065 0.00169 0.00103 -0.00081 D116 3.14047 -0.00000 -0.00057 -0.00010 -0.00067 3.13980 D117 0.00079 -0.00003 0.00018 -0.00137 -0.00118 -0.00039 D118 3.14032 -0.00001 0.00094 -0.00202 -0.00109 3.13923 D119 -3.14154 0.00001 0.00010 0.00044 0.00054 -3.14100 D120 -0.00201 0.00004 0.00085 -0.00022 0.00063 -0.00137 D121 3.12853 0.00007 0.00248 -0.00312 -0.00064 3.12789 D122 0.00272 -0.00005 0.00023 -0.00141 -0.00118 0.00155 D123 -0.01105 0.00005 0.00174 -0.00247 -0.00073 -0.01178 D124 -3.13685 -0.00007 -0.00051 -0.00077 -0.00127 -3.13812 Item Value Threshold Converged? Maximum Force 0.002758 0.000002 NO RMS Force 0.000481 0.000001 NO Maximum Displacement 0.174556 0.000006 NO RMS Displacement 0.045834 0.000004 NO Predicted change in Energy=-1.396039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977389 7.891085 6.642234 2 9 0 -1.995548 10.835092 2.914398 3 9 0 2.327327 9.527400 -0.075070 4 8 0 1.104634 8.391494 4.423570 5 7 0 1.150106 11.149578 5.060728 6 7 0 2.203061 10.864177 5.853029 7 7 0 2.723923 12.526893 4.414304 8 7 0 -0.482126 7.359950 6.491421 9 7 0 3.726164 4.293880 12.065456 10 6 0 3.119015 11.715112 5.431060 11 6 0 1.478905 12.135481 4.207575 12 6 0 -0.075151 10.376771 5.142114 13 6 0 -0.045201 9.163289 4.177362 14 6 0 -1.334585 8.304293 4.361720 15 6 0 -1.322070 7.082806 3.432721 16 6 0 -1.466086 7.847267 5.792082 17 6 0 -2.208759 7.205965 8.015806 18 6 0 -0.881572 6.997885 7.763419 19 6 0 2.945592 4.751182 11.342378 20 6 0 0.104997 6.426194 8.697948 21 6 0 -0.156832 6.366201 10.073316 22 6 0 0.769179 5.814301 10.944469 23 6 0 1.979657 5.321025 10.442425 24 6 0 2.258053 5.382918 9.072496 25 6 0 1.322158 5.933738 8.209732 26 6 0 0.057449 9.666539 2.742771 27 6 0 1.162220 9.347732 1.953815 28 6 0 1.250855 9.848679 0.664369 29 6 0 0.279365 10.666313 0.110016 30 6 0 -0.827242 10.990998 0.888170 31 6 0 -0.916021 10.489091 2.175934 32 1 0 4.103560 11.755985 5.875012 33 1 0 0.786998 12.533437 3.477896 34 1 0 0.975713 7.958723 5.287389 35 1 0 -2.197702 8.930847 4.123837 36 1 0 -2.770500 6.981374 8.910425 37 1 0 -1.082555 6.767383 10.471284 38 1 0 0.564747 5.771050 12.008109 39 1 0 3.197696 4.998865 8.691851 40 1 0 1.526615 5.978794 7.146341 41 1 0 1.946300 8.714779 2.348827 42 1 0 0.390555 11.036700 -0.901936 43 1 0 -1.619446 11.627619 0.512401 44 1 0 -0.921074 11.028295 4.918030 45 1 0 -0.155963 10.029966 6.173442 46 1 0 -0.439997 6.471203 3.633704 47 1 0 -2.215937 6.476898 3.594602 48 1 0 -1.302452 7.397762 2.386982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850561 0.000000 3 F 8.714339 5.416108 0.000000 4 O 4.672878 4.226098 4.798231 0.000000 5 N 5.491370 3.821095 5.513051 2.831089 0.000000 6 N 6.024880 5.124911 6.078221 3.060075 1.348299 7 N 7.678499 5.233098 5.413753 4.441139 2.189010 8 N 2.555618 5.211731 7.463891 2.803194 4.367189 9 N 9.342850 12.620115 13.294316 9.058768 10.134243 10 C 7.297689 5.767735 5.977485 4.014873 2.081725 11 C 6.618233 3.928758 5.085563 3.768842 1.344613 12 C 4.105116 2.976693 5.806233 2.418579 1.450899 13 C 4.036312 2.862491 4.883098 1.406559 2.480814 14 C 2.840825 2.989407 5.881386 2.441561 3.841607 15 C 3.700590 3.847322 5.621276 2.929733 5.029979 16 C 1.734564 4.181925 7.185841 2.962704 4.276049 17 C 1.716648 6.264214 9.561768 5.028739 5.963769 18 C 2.539155 6.283160 8.839535 4.128165 5.354325 19 C 8.187310 11.509112 12.391635 8.031867 9.144526 20 C 3.984089 7.569684 9.566717 4.809572 6.052435 21 C 4.696077 8.637243 10.915767 6.132923 7.050874 22 C 6.071164 9.865805 11.732228 7.019728 7.951648 23 C 6.754181 10.142898 11.332791 6.813227 7.976393 24 C 6.293403 9.259670 10.042882 5.656360 7.111694 25 C 4.977385 7.941726 9.086403 4.519171 6.095147 26 C 5.250551 2.368495 3.621040 2.355297 2.960781 27 C 6.421795 3.620284 2.346514 2.649037 3.591616 28 C 7.579254 4.071213 1.344910 4.034397 4.585898 29 C 7.808854 3.615007 2.350645 4.945970 5.049879 30 C 6.880540 2.344108 3.608498 4.794645 4.620096 31 C 5.562976 1.352932 4.063395 3.678971 3.609315 32 H 8.103451 6.841958 6.597353 4.734981 3.123089 33 H 6.762771 3.308242 4.902289 4.260386 2.133605 34 H 4.179376 4.767911 5.748354 0.974728 3.203645 35 H 2.833962 2.264897 6.201821 3.359489 4.124117 36 H 2.452563 7.169660 10.639981 6.094010 6.896755 37 H 4.417547 8.630546 11.422371 6.632976 7.311807 38 H 6.770073 10.718918 12.775761 8.042601 8.805527 39 H 7.120220 9.716495 9.905759 5.840296 7.430272 40 H 4.919048 7.341567 8.085946 3.662331 5.588251 41 H 6.584415 4.511514 2.584726 2.262183 3.730493 42 H 8.840386 4.505390 2.590904 5.988993 6.011907 43 H 7.306199 2.557175 4.509219 5.761108 5.346608 44 H 4.128365 2.281745 6.142951 3.361652 2.079629 45 H 3.571417 3.828011 6.742641 2.708459 2.048775 46 H 4.183978 4.688355 5.545577 2.587912 5.143152 47 H 3.444966 4.416459 6.588878 3.921614 5.942534 48 H 4.599560 3.545954 4.875690 3.305943 5.219203 6 7 8 9 10 6 N 0.000000 7 N 2.259614 0.000000 8 N 4.460648 6.425766 0.000000 9 N 9.169672 11.283932 7.627605 0.000000 10 C 1.319515 1.359736 5.749784 9.972889 0.000000 11 C 2.201848 1.321367 5.645112 11.326392 2.088920 12 C 2.435819 3.603824 3.329785 9.969163 3.475247 13 C 3.279568 4.363259 2.966109 10.007815 4.253919 14 C 4.614320 5.857014 2.480745 10.051972 5.710668 15 C 5.708170 6.853587 3.184015 10.382046 6.721224 16 C 4.750590 6.430658 1.301817 8.884888 6.009469 17 C 6.125706 8.100275 2.308402 7.752627 7.443016 18 C 5.302147 7.401763 1.381531 6.859329 6.610357 19 C 8.249424 10.416767 6.487427 1.158128 9.136195 20 C 5.673722 7.901070 2.466855 5.385139 6.908655 21 C 6.603916 8.847446 3.731398 4.831231 7.803369 22 C 7.313004 9.566765 4.876929 3.508854 8.410647 23 C 7.199930 9.424262 5.082129 2.596063 8.203430 24 C 6.357058 8.541204 4.251963 3.507017 7.355133 25 C 5.535275 7.735627 2.870909 4.830630 6.661381 26 C 3.963798 4.252732 4.434396 11.368262 4.560344 27 C 4.311244 4.312770 5.219676 11.591398 4.639479 28 C 5.372162 4.837848 6.568982 12.921599 5.449307 29 C 6.059864 5.288148 7.227325 13.979301 6.121855 30 C 5.817959 5.234823 6.685808 13.802775 6.060952 31 C 4.836361 4.734145 5.348197 12.559186 5.327334 32 H 2.099453 2.152061 6.382288 9.702939 1.080784 33 H 3.230004 2.151414 6.120210 12.258678 3.150049 34 H 3.204371 4.968571 1.983309 8.181580 4.327221 35 H 5.108286 6.102320 3.319092 10.939057 6.142348 36 H 7.011429 9.008694 3.351351 7.706068 8.318692 37 H 6.993373 9.184130 4.068287 5.637675 8.218094 38 H 8.155306 10.390830 5.835614 3.489968 9.225710 39 H 6.591668 8.671395 4.894661 3.486760 7.466386 40 H 5.098745 7.195497 2.524194 5.645763 6.195423 41 H 4.118892 4.404896 4.989379 10.822437 4.458411 42 H 6.996034 5.993971 8.303119 14.991503 6.929039 43 H 6.611862 5.907486 7.433382 14.691234 6.830365 44 H 3.265177 3.973102 4.015593 10.864385 4.130041 45 H 2.522611 4.197971 2.708593 9.093372 3.757170 46 H 5.586536 6.876854 2.993024 9.653604 6.587537 47 H 6.623915 7.853444 3.489619 10.574947 7.698908 48 H 6.026453 6.828596 4.185783 11.339926 6.888780 11 12 13 14 15 11 C 0.000000 12 C 2.526166 0.000000 13 C 3.340320 1.550543 0.000000 14 C 4.755785 2.547618 1.560248 0.000000 15 C 5.828841 3.914976 2.552116 1.534674 0.000000 16 C 5.438053 2.958978 2.521537 1.507350 2.484296 17 C 7.238896 4.781673 4.821385 3.914441 4.669695 18 C 6.679129 4.351830 4.271802 3.671985 4.353871 19 C 10.372292 8.900304 8.930229 8.926035 9.285045 20 C 7.392363 5.318220 5.286771 4.939891 5.494567 21 C 8.388513 6.356737 6.526748 6.145376 6.780030 22 C 9.265354 7.429425 7.594253 7.345643 7.899923 23 C 9.249914 7.607634 7.623258 7.540495 7.946145 24 C 8.358925 6.769808 6.599888 6.605519 6.893036 25 C 7.382645 5.577033 5.344126 5.242615 5.579617 26 C 3.203414 2.505766 1.523762 2.532681 3.009117 27 C 3.598787 3.571451 2.536937 3.622266 3.672704 28 C 4.223243 4.699721 3.806658 4.768651 4.683351 29 C 4.515234 5.052873 4.348301 5.124545 5.142615 30 C 4.200786 4.363365 3.843291 4.420557 4.689729 31 C 3.545960 3.085110 2.553780 3.118686 3.653378 32 H 3.132599 4.461053 5.178447 6.616469 7.565768 33 H 1.081451 2.857294 3.541145 4.813307 5.844620 34 H 4.343329 2.640526 1.930131 2.512719 3.080069 35 H 4.877922 2.762754 2.165676 1.092762 2.158617 36 H 8.169397 5.744022 5.881317 4.950018 5.666875 37 H 8.637801 6.514798 6.813950 6.304949 7.049696 38 H 10.108907 8.292407 8.555695 8.275992 8.877953 39 H 8.601991 7.227312 6.945460 7.086428 7.240824 40 H 6.822273 5.091638 4.628871 4.620446 4.808827 41 H 3.921046 3.827654 2.740580 3.870974 3.810564 42 H 5.338438 6.097781 5.431282 6.176425 6.111924 43 H 4.848919 5.038225 4.688615 5.093417 5.410363 44 H 2.736879 1.091001 2.189518 2.810812 4.234835 45 H 3.312193 1.091074 2.178930 2.765762 4.190121 46 H 6.007958 4.202604 2.774663 2.165760 1.092019 47 H 6.785806 4.710284 3.502628 2.169014 1.091938 48 H 5.787615 4.239283 2.811268 2.173113 1.092316 16 17 18 19 20 16 C 0.000000 17 C 2.430592 0.000000 18 C 2.224696 1.366903 0.000000 19 C 7.736564 6.607524 5.701211 0.000000 20 C 3.596082 2.535119 1.474277 4.227015 0.000000 21 C 4.715577 3.024725 2.501979 3.720730 1.401354 22 C 5.972977 4.402490 3.774246 2.454654 2.421242 23 C 6.315119 5.194643 4.263281 1.437938 2.789077 24 C 5.541059 4.938877 3.765507 2.454417 2.421644 25 C 4.157034 3.758131 2.487575 3.721215 1.400839 26 C 3.863834 6.244599 5.762845 10.317720 6.779840 27 C 4.887912 7.259366 6.591689 10.604423 7.425391 28 C 6.138475 8.543799 7.941711 11.953095 8.807087 29 C 6.578716 8.981441 8.566196 12.971642 9.579226 30 C 5.859993 8.187689 7.950908 12.745981 9.093906 31 C 4.512021 6.823063 6.588603 11.483002 7.751533 32 H 6.804845 8.070381 7.145427 8.961040 7.236307 33 H 5.691400 7.612434 7.196677 11.272670 8.063032 34 H 2.495901 4.260488 3.240901 7.129630 3.839101 35 H 2.119540 4.257084 4.326095 9.799510 5.700719 36 H 3.489315 1.079970 2.209965 6.600141 2.936299 37 H 4.817486 2.736798 2.725080 4.588011 2.161344 38 H 6.861045 5.068511 4.649124 2.674276 3.405547 39 H 6.186511 5.878612 4.636646 2.673985 3.406184 40 H 3.779083 4.026778 2.686763 4.596439 2.151430 41 H 4.924730 7.187189 6.345265 9.878899 6.995667 42 H 7.643918 10.047740 9.644620 13.998542 10.653454 43 H 6.495354 8.729227 8.634590 13.616657 9.850467 44 H 3.343643 5.085721 4.933762 9.778829 6.043172 45 H 2.574109 3.947564 3.499721 8.012683 4.407766 46 H 2.757718 4.782385 4.186517 8.593273 5.093683 47 H 2.696128 4.480918 4.408060 9.468237 5.606554 48 H 3.438538 5.704545 5.407691 10.259112 6.538589 21 22 23 24 25 21 C 0.000000 22 C 1.386000 0.000000 23 C 2.406911 1.400225 0.000000 24 C 2.792876 2.430457 1.399300 0.000000 25 C 2.418136 2.792640 2.406790 1.386961 0.000000 26 C 8.042080 9.089233 9.047820 7.953457 6.739507 27 C 8.749613 9.668065 9.430751 8.221691 7.128635 28 C 10.131018 11.053899 10.800055 9.573613 8.500845 29 C 10.860414 11.881385 11.756775 10.590350 9.438755 30 C 10.305586 11.422605 11.459104 10.390033 9.154293 31 C 8.941098 10.078729 10.169992 9.149334 7.884631 32 H 8.051489 8.492415 8.171960 7.365173 6.861901 33 H 9.078832 10.044741 10.096831 9.197471 8.138348 34 H 5.169515 6.053409 5.877053 4.754598 3.572209 35 H 6.792560 8.064507 8.390811 7.545248 6.169815 36 H 2.926092 4.246024 5.260017 5.278984 4.282331 37 H 1.084569 2.135694 3.386729 3.877243 3.404736 38 H 2.149023 1.083970 2.157744 3.411122 3.876571 39 H 3.876971 3.411293 2.156829 1.084120 2.150364 40 H 3.398715 3.876409 3.391471 2.144794 1.083805 41 H 8.343064 9.147866 8.776389 7.510407 6.517205 42 H 11.940241 12.951993 12.801903 11.616457 10.484780 43 H 11.010580 12.179009 12.301709 11.283018 10.016098 44 H 6.992580 8.146206 8.456129 7.696539 6.466986 45 H 5.350906 6.433539 6.705163 5.985569 4.807328 46 H 6.446690 7.439148 7.316852 6.168005 4.932960 47 H 6.798964 7.960559 8.113676 7.156863 5.840596 48 H 7.839407 8.945926 8.942888 7.837913 6.552585 26 27 28 29 30 26 C 0.000000 27 C 1.394492 0.000000 28 C 2.403570 1.386173 0.000000 29 C 2.824923 2.432629 1.385506 0.000000 30 C 2.444670 2.791753 2.381904 1.391231 0.000000 31 C 1.394826 2.381412 2.718512 2.393402 1.384965 32 H 5.527000 5.461405 6.239114 7.003359 7.054546 33 H 3.048238 3.551384 3.916507 3.884129 3.419294 34 H 3.199207 3.616192 5.001995 5.883973 5.639012 35 H 2.744866 4.021425 4.970199 5.025779 4.073318 36 H 7.297079 8.334288 9.611980 10.016368 9.176595 37 H 8.332744 9.178480 10.541099 11.154028 10.475694 38 H 10.063731 10.688239 12.073866 12.868941 12.362788 39 H 8.187789 8.273870 9.578693 10.690393 10.630297 40 H 5.928688 6.200391 7.554338 8.546247 8.356287 41 H 2.151463 1.082333 2.146339 3.405794 3.873916 42 H 3.907965 3.406376 2.145885 1.083327 2.165548 43 H 3.410625 3.874690 3.380288 2.165988 1.083548 44 H 2.746569 3.993867 4.919594 4.968811 4.031124 45 H 3.456462 4.473064 5.688752 6.112249 5.413714 46 H 3.354309 3.696424 4.804506 5.525650 5.302496 47 H 4.008456 4.727137 5.654540 5.993336 5.443376 48 H 2.668945 3.172479 3.936212 4.286040 3.922193 31 32 33 34 35 31 C 0.000000 32 H 6.362734 0.000000 33 H 2.962216 4.165355 0.000000 34 H 4.434250 4.954587 4.923199 0.000000 35 H 2.804488 7.124179 4.722746 3.517021 0.000000 36 H 7.816427 8.902996 8.543627 5.302424 5.199997 37 H 9.093496 8.538598 9.254733 5.703378 6.798104 38 H 11.005646 9.271328 10.887783 7.079751 8.931808 39 H 9.461629 7.376574 9.474522 5.028750 8.089348 40 H 7.142422 6.452353 7.547706 2.771158 5.632112 41 H 3.372085 5.131929 4.147400 3.185720 4.513324 42 H 3.388259 7.760851 4.645462 6.937153 6.032585 43 H 2.135040 7.843907 3.925002 6.557145 4.544164 44 H 2.794612 5.166459 2.693872 3.627189 2.580661 45 H 4.094943 4.605620 3.797698 2.521076 3.094777 46 H 4.300595 7.320949 6.187122 2.636593 3.062614 47 H 4.449730 8.544301 6.761132 3.904864 2.510436 48 H 3.122529 7.770806 5.650757 3.730560 2.483644 36 37 38 39 40 36 H 0.000000 37 H 2.308946 0.000000 38 H 4.710032 2.463355 0.000000 39 H 6.292652 4.961309 4.304213 0.000000 40 H 4.752089 4.299405 4.960356 2.478179 0.000000 41 H 8.264832 8.884853 10.191955 7.457075 5.538762 42 H 11.077922 12.237126 13.943696 11.678024 9.573286 43 H 9.666401 11.094570 13.085160 11.577937 9.263697 44 H 5.978056 7.001434 8.950727 8.219490 6.037716 45 H 4.860122 5.474894 7.259554 6.549915 4.493283 46 H 5.790967 6.874089 8.463473 6.401987 4.055693 47 H 5.368426 6.975506 8.889180 7.581157 5.183595 48 H 6.699541 8.111823 9.934722 8.109094 5.715644 41 42 43 44 45 41 H 0.000000 42 H 4.287087 0.000000 43 H 4.956979 2.527773 0.000000 44 H 4.491658 5.965940 4.500720 0.000000 45 H 4.558170 7.167508 6.061491 1.777109 0.000000 46 H 3.518374 6.488884 6.141845 4.758994 4.381295 47 H 4.887155 6.914076 6.032056 4.913588 4.849557 48 H 3.505763 5.188942 4.637480 4.442120 4.751865 46 47 48 46 H 0.000000 47 H 1.776380 0.000000 48 H 1.776698 1.772229 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359557 0.0724375 0.0649766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6958124128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.003884 0.002436 0.000980 Rot= 1.000000 0.000089 -0.000064 -0.000049 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3139 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3223 382. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88290279 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000060805 0.000020220 -0.000120037 2 9 -0.000518871 -0.000168050 0.000101560 3 9 -0.000632111 0.000207126 0.000345283 4 8 -0.000797118 0.000105598 0.000528549 5 7 -0.000605270 -0.000983155 0.000171159 6 7 -0.000073494 0.000249815 -0.000177315 7 7 -0.000564794 -0.000402260 0.000169234 8 7 -0.000132277 0.000017570 -0.000316889 9 7 -0.000405920 0.000101531 -0.000228240 10 6 0.000279872 0.000152683 -0.000103730 11 6 0.000480150 0.000575364 0.000124814 12 6 0.000563012 0.000269364 0.000060199 13 6 0.000283698 -0.000113767 0.000210134 14 6 0.000451855 0.000105468 0.000101400 15 6 -0.000022245 0.000004166 0.000049783 16 6 -0.000016904 -0.000085947 0.000071769 17 6 0.000023016 0.000134639 0.000112514 18 6 0.000169309 -0.000130524 -0.000156137 19 6 0.000634306 -0.000121506 0.000313797 20 6 0.000125114 -0.000027473 0.000054830 21 6 0.000220106 -0.000143345 -0.000236876 22 6 0.000018301 0.000038705 -0.000426383 23 6 -0.000018010 -0.000097660 0.000134084 24 6 -0.000424625 0.000144245 0.000176548 25 6 -0.000159081 0.000063954 0.000101756 26 6 0.000046840 -0.000065778 -0.000241960 27 6 -0.000126355 -0.000152354 0.000023309 28 6 0.000620783 -0.000154325 -0.000505975 29 6 0.000040983 -0.000016354 -0.000000469 30 6 0.000023601 -0.000065103 0.000101044 31 6 0.000261434 0.000060756 -0.000188956 32 1 -0.000009358 0.000011912 -0.000007515 33 1 0.000061419 -0.000057126 -0.000141251 34 1 0.000140972 0.000128258 -0.000157696 35 1 -0.000125551 0.000355320 -0.000199907 36 1 0.000054997 -0.000005828 -0.000037927 37 1 -0.000059818 0.000084068 -0.000037520 38 1 0.000123286 -0.000056923 0.000034711 39 1 0.000032664 -0.000010876 0.000108138 40 1 -0.000069632 0.000057455 -0.000021782 41 1 -0.000027826 0.000103368 0.000062142 42 1 0.000064589 -0.000039266 0.000028562 43 1 -0.000060830 -0.000005249 0.000043474 44 1 0.000032186 0.000011113 -0.000078428 45 1 0.000074403 -0.000080107 0.000140606 46 1 0.000028401 0.000067486 -0.000015322 47 1 -0.000026863 -0.000095149 0.000017798 48 1 0.000082465 0.000007941 0.000013118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983155 RMS 0.000237887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744573 RMS 0.000168877 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= -1.33D-04 DEPred=-1.40D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 7.1352D-01 3.7703D-01 Trust test= 9.50D-01 RLast= 1.26D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00306 0.00618 0.00737 0.00810 Eigenvalues --- 0.01090 0.01106 0.01228 0.01483 0.01499 Eigenvalues --- 0.01640 0.01686 0.01767 0.01793 0.01832 Eigenvalues --- 0.02074 0.02099 0.02109 0.02152 0.02157 Eigenvalues --- 0.02184 0.02185 0.02196 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02261 0.02268 0.02271 0.02366 0.02465 Eigenvalues --- 0.02513 0.02554 0.02804 0.04254 0.04574 Eigenvalues --- 0.04917 0.05349 0.05376 0.05593 0.05652 Eigenvalues --- 0.05867 0.06671 0.07497 0.09415 0.12645 Eigenvalues --- 0.15468 0.15819 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16101 0.16884 Eigenvalues --- 0.17292 0.18670 0.20257 0.21981 0.22084 Eigenvalues --- 0.22400 0.22836 0.23321 0.23506 0.23646 Eigenvalues --- 0.23784 0.24193 0.24571 0.24792 0.24970 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25163 Eigenvalues --- 0.26476 0.26930 0.28349 0.29026 0.29540 Eigenvalues --- 0.30749 0.31260 0.32956 0.34279 0.34523 Eigenvalues --- 0.34533 0.34612 0.34662 0.34926 0.35156 Eigenvalues --- 0.35375 0.35457 0.35493 0.35530 0.35548 Eigenvalues --- 0.35568 0.35606 0.35754 0.35828 0.36040 Eigenvalues --- 0.36672 0.38262 0.39734 0.41891 0.42547 Eigenvalues --- 0.43102 0.43208 0.44511 0.45741 0.45771 Eigenvalues --- 0.46721 0.46799 0.46876 0.47050 0.47212 Eigenvalues --- 0.47778 0.48007 0.48130 0.49608 0.52372 Eigenvalues --- 0.52569 0.53704 0.54127 0.56329 0.59552 Eigenvalues --- 0.62870 0.64833 1.29386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.06540430D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34304 0.45972 0.11198 -0.12228 0.20754 Iteration 1 RMS(Cart)= 0.02221311 RMS(Int)= 0.00010049 Iteration 2 RMS(Cart)= 0.00018001 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00008 0.00035 -0.00076 -0.00041 3.27744 R2 3.24399 0.00014 -0.00008 0.00076 0.00068 3.24468 R3 2.55667 0.00043 -0.00009 0.00103 0.00094 2.55761 R4 2.54151 -0.00074 0.00000 -0.00152 -0.00151 2.54000 R5 2.65801 -0.00060 -0.00009 -0.00124 -0.00133 2.65668 R6 1.84197 -0.00022 -0.00016 -0.00010 -0.00026 1.84171 R7 2.54792 -0.00003 0.00019 -0.00078 -0.00059 2.54733 R8 2.54095 0.00029 0.00004 0.00089 0.00093 2.54189 R9 2.74180 -0.00060 0.00048 -0.00269 -0.00222 2.73958 R10 2.49352 0.00005 -0.00006 0.00012 0.00006 2.49358 R11 2.56953 -0.00024 0.00012 -0.00064 -0.00052 2.56901 R12 2.49702 -0.00048 0.00016 -0.00177 -0.00161 2.49541 R13 2.46008 -0.00032 0.00008 -0.00061 -0.00054 2.45954 R14 2.61071 -0.00022 0.00027 -0.00098 -0.00072 2.61000 R15 2.18854 -0.00046 0.00009 -0.00055 -0.00046 2.18808 R16 2.04238 -0.00001 0.00005 -0.00029 -0.00024 2.04215 R17 2.04365 0.00003 -0.00003 0.00014 0.00011 2.04375 R18 2.93010 -0.00012 0.00104 -0.00244 -0.00141 2.92869 R19 2.06169 -0.00000 -0.00021 0.00067 0.00046 2.06215 R20 2.06183 0.00015 -0.00033 0.00106 0.00073 2.06256 R21 2.94844 -0.00065 0.00101 -0.00320 -0.00220 2.94624 R22 2.87949 0.00010 -0.00027 0.00039 0.00012 2.87962 R23 2.90011 -0.00003 -0.00011 0.00018 0.00007 2.90018 R24 2.84848 -0.00044 0.00090 -0.00263 -0.00174 2.84674 R25 2.06502 0.00035 -0.00003 0.00088 0.00085 2.06587 R26 2.06362 -0.00002 -0.00007 0.00005 -0.00002 2.06360 R27 2.06346 0.00008 -0.00010 0.00048 0.00038 2.06385 R28 2.06418 -0.00001 0.00013 -0.00032 -0.00019 2.06399 R29 2.58307 0.00008 -0.00013 0.00031 0.00017 2.58325 R30 2.04085 -0.00006 0.00006 -0.00033 -0.00027 2.04057 R31 2.78598 -0.00003 0.00005 -0.00011 -0.00006 2.78592 R32 2.71731 0.00021 -0.00021 0.00102 0.00080 2.71811 R33 2.64817 -0.00031 0.00025 -0.00126 -0.00101 2.64717 R34 2.64720 -0.00036 0.00036 -0.00160 -0.00124 2.64596 R35 2.61916 -0.00001 -0.00010 0.00023 0.00013 2.61929 R36 2.04954 0.00007 -0.00004 0.00028 0.00024 2.04978 R37 2.64604 -0.00026 0.00028 -0.00126 -0.00097 2.64507 R38 2.04841 0.00001 0.00002 -0.00002 0.00000 2.04841 R39 2.64429 -0.00022 0.00016 -0.00087 -0.00071 2.64359 R40 2.62098 0.00005 -0.00014 0.00044 0.00030 2.62127 R41 2.04869 -0.00001 0.00006 -0.00016 -0.00010 2.04859 R42 2.04810 0.00001 -0.00002 0.00007 0.00005 2.04815 R43 2.63521 -0.00009 0.00004 -0.00038 -0.00035 2.63486 R44 2.63584 0.00003 -0.00011 0.00024 0.00012 2.63596 R45 2.61949 0.00009 0.00003 0.00011 0.00013 2.61962 R46 2.04531 -0.00006 0.00004 -0.00015 -0.00011 2.04521 R47 2.61823 -0.00008 0.00018 -0.00045 -0.00027 2.61796 R48 2.62905 0.00008 -0.00008 0.00034 0.00026 2.62930 R49 2.04719 -0.00003 0.00005 -0.00019 -0.00014 2.04705 R50 2.61720 -0.00013 0.00006 -0.00038 -0.00032 2.61688 R51 2.04761 0.00003 -0.00002 0.00010 0.00008 2.04769 A1 1.56277 -0.00021 0.00044 -0.00145 -0.00101 1.56176 A2 1.86568 0.00015 -0.00160 0.00504 0.00344 1.86911 A3 1.91462 -0.00024 -0.00033 0.00061 0.00028 1.91489 A4 2.11039 0.00020 -0.00054 0.00076 0.00022 2.11061 A5 2.25575 0.00004 0.00081 -0.00114 -0.00033 2.25542 A6 1.79023 0.00015 0.00051 -0.00175 -0.00124 1.78899 A7 1.78638 0.00026 0.00025 -0.00086 -0.00061 1.78577 A8 1.95431 0.00000 0.00025 -0.00016 0.00010 1.95440 A9 2.00693 -0.00018 -0.00046 0.00179 0.00133 2.00826 A10 2.12395 0.00010 0.00025 -0.00091 -0.00065 2.12330 A11 2.15229 0.00008 0.00019 -0.00087 -0.00068 2.15161 A12 1.92658 0.00002 0.00002 0.00022 0.00025 1.92683 A13 2.14299 0.00005 -0.00020 0.00080 0.00060 2.14358 A14 2.21353 -0.00006 0.00015 -0.00095 -0.00080 2.21273 A15 1.94512 -0.00001 0.00039 -0.00051 -0.00012 1.94499 A16 1.90200 0.00001 0.00069 -0.00097 -0.00028 1.90171 A17 1.85967 -0.00004 -0.00084 0.00051 -0.00033 1.85934 A18 1.93322 -0.00002 0.00046 -0.00122 -0.00076 1.93246 A19 1.91857 0.00000 -0.00029 0.00036 0.00007 1.91864 A20 1.90343 0.00005 -0.00047 0.00196 0.00148 1.90492 A21 1.91379 -0.00038 0.00044 -0.00186 -0.00142 1.91237 A22 1.93134 0.00009 0.00114 -0.00170 -0.00055 1.93079 A23 1.86602 0.00029 -0.00104 0.00284 0.00180 1.86782 A24 1.91919 0.00022 0.00117 -0.00150 -0.00033 1.91886 A25 1.90564 0.00035 0.00026 0.00117 0.00143 1.90706 A26 1.92703 -0.00056 -0.00203 0.00117 -0.00086 1.92617 A27 1.93899 0.00012 -0.00056 0.00058 0.00001 1.93900 A28 1.92959 -0.00016 0.00278 -0.00574 -0.00296 1.92663 A29 1.88740 -0.00010 -0.00101 0.00095 -0.00006 1.88734 A30 1.91114 -0.00012 0.00063 -0.00238 -0.00176 1.90938 A31 1.90818 0.00003 -0.00129 0.00356 0.00228 1.91046 A32 1.88758 0.00024 -0.00061 0.00327 0.00266 1.89024 A33 1.91872 -0.00009 0.00009 -0.00110 -0.00101 1.91771 A34 1.92329 0.00009 -0.00006 0.00111 0.00105 1.92433 A35 1.92856 -0.00002 -0.00028 0.00039 0.00011 1.92866 A36 1.89987 0.00000 0.00017 -0.00017 0.00000 1.89987 A37 1.89988 -0.00001 0.00012 -0.00090 -0.00078 1.89911 A38 1.89297 0.00002 -0.00003 0.00066 0.00063 1.89360 A39 1.98746 0.00024 -0.00058 0.00147 0.00090 1.98835 A40 2.13346 0.00049 -0.00090 0.00267 0.00177 2.13523 A41 2.16195 -0.00073 0.00137 -0.00396 -0.00260 2.15936 A42 1.92597 0.00004 -0.00027 0.00094 0.00067 1.92664 A43 2.10938 0.00001 0.00026 -0.00035 -0.00009 2.10929 A44 2.24763 -0.00005 -0.00002 -0.00056 -0.00058 2.24704 A45 1.99417 -0.00007 0.00016 -0.00080 -0.00064 1.99353 A46 2.08492 0.00004 0.00004 0.00015 0.00018 2.08511 A47 2.20400 0.00003 -0.00020 0.00066 0.00047 2.20447 A48 2.11029 0.00003 -0.00011 0.00050 0.00039 2.11069 A49 2.09075 0.00007 -0.00004 0.00035 0.00031 2.09106 A50 2.08214 -0.00010 0.00015 -0.00085 -0.00070 2.08143 A51 2.10493 0.00008 -0.00012 0.00061 0.00049 2.10542 A52 2.09876 -0.00011 0.00019 -0.00113 -0.00094 2.09781 A53 2.07936 0.00004 -0.00007 0.00050 0.00043 2.07980 A54 2.08575 0.00014 -0.00014 0.00093 0.00079 2.08655 A55 2.10207 0.00007 -0.00014 0.00099 0.00085 2.10292 A56 2.09532 -0.00021 0.00028 -0.00192 -0.00164 2.09368 A57 2.08970 0.00016 -0.00013 0.00089 0.00076 2.09046 A58 2.09048 0.00015 -0.00023 0.00125 0.00102 2.09150 A59 2.10300 -0.00031 0.00035 -0.00213 -0.00178 2.10122 A60 2.08554 0.00022 -0.00026 0.00160 0.00134 2.08688 A61 2.09498 -0.00022 0.00029 -0.00196 -0.00166 2.09332 A62 2.10265 0.00001 -0.00003 0.00036 0.00033 2.10298 A63 2.10496 -0.00002 0.00002 -0.00016 -0.00014 2.10482 A64 2.08432 -0.00008 0.00018 -0.00104 -0.00086 2.08346 A65 2.09388 0.00010 -0.00020 0.00120 0.00100 2.09488 A66 2.10659 0.00011 0.00016 -0.00042 -0.00025 2.10633 A67 2.12981 -0.00018 -0.00015 -0.00002 -0.00016 2.12965 A68 2.04633 0.00007 0.00005 0.00040 0.00045 2.04678 A69 2.08785 -0.00002 -0.00000 -0.00011 -0.00011 2.08774 A70 2.09571 -0.00005 -0.00005 -0.00038 -0.00042 2.09529 A71 2.09962 0.00007 0.00003 0.00048 0.00052 2.10014 A72 2.06723 0.00012 0.00004 0.00050 0.00054 2.06776 A73 2.07399 -0.00007 0.00010 -0.00048 -0.00038 2.07360 A74 2.14197 -0.00005 -0.00014 -0.00002 -0.00016 2.14182 A75 2.06197 0.00003 0.00014 -0.00002 0.00012 2.06210 A76 2.09849 -0.00009 -0.00012 -0.00048 -0.00060 2.09789 A77 2.12272 0.00006 -0.00002 0.00050 0.00048 2.12320 A78 2.07886 0.00002 -0.00011 0.00024 0.00013 2.07899 A79 2.12315 0.00006 0.00002 0.00044 0.00046 2.12361 A80 2.08118 -0.00008 0.00009 -0.00068 -0.00059 2.08059 A81 2.07816 0.00005 -0.00012 0.00065 0.00053 2.07869 A82 2.05554 0.00001 0.00008 -0.00012 -0.00004 2.05550 A83 2.14938 -0.00005 0.00005 -0.00048 -0.00043 2.14895 A84 3.14387 -0.00020 -0.00309 -0.00243 -0.00552 3.13834 A85 3.13905 0.00019 0.00541 -0.00296 0.00244 3.14149 D1 -0.00080 0.00006 0.00368 -0.00555 -0.00187 -0.00268 D2 3.11499 0.00003 -0.00076 0.00183 0.00108 3.11607 D3 0.00843 -0.00007 -0.00291 0.00367 0.00077 0.00920 D4 -3.11340 -0.00001 -0.00114 0.00236 0.00122 -3.11219 D5 1.22641 -0.00015 -0.00689 0.00601 -0.00088 1.22553 D6 -0.89364 -0.00023 -0.00939 0.01021 0.00083 -0.89282 D7 -2.99292 0.00022 -0.00694 0.00802 0.00108 -2.99184 D8 0.00728 -0.00003 -0.00037 0.00015 -0.00021 0.00707 D9 3.08072 0.00002 -0.00109 0.00327 0.00215 3.08287 D10 -0.00862 0.00003 -0.00029 0.00093 0.00064 -0.00798 D11 -3.13695 -0.00006 0.00091 -0.00425 -0.00334 -3.14029 D12 -3.07470 -0.00003 0.00063 -0.00263 -0.00201 -3.07670 D13 0.08015 -0.00012 0.00183 -0.00781 -0.00599 0.07416 D14 -1.56706 -0.00003 -0.00044 -0.00131 -0.00175 -1.56881 D15 2.57739 -0.00001 -0.00176 0.00124 -0.00052 2.57687 D16 0.52587 -0.00006 -0.00110 -0.00084 -0.00194 0.52393 D17 1.49165 0.00002 -0.00142 0.00257 0.00116 1.49281 D18 -0.64709 0.00004 -0.00273 0.00512 0.00239 -0.64470 D19 -2.69861 -0.00000 -0.00207 0.00304 0.00097 -2.69764 D20 -0.00384 0.00002 0.00091 -0.00121 -0.00030 -0.00413 D21 3.13129 0.00001 -0.00022 0.00061 0.00039 3.13168 D22 -0.00109 -0.00001 -0.00108 0.00175 0.00067 -0.00042 D23 -3.13610 0.00001 0.00007 -0.00010 -0.00003 -3.13613 D24 0.00575 -0.00001 0.00078 -0.00154 -0.00076 0.00499 D25 3.13342 0.00008 -0.00048 0.00392 0.00343 3.13685 D26 -0.00707 -0.00003 -0.00335 0.00578 0.00242 -0.00464 D27 -3.12238 -0.00002 0.00120 -0.00186 -0.00065 -3.12303 D28 0.01396 -0.00003 0.00104 -0.00288 -0.00184 0.01213 D29 -3.14096 -0.00001 0.00105 -0.00236 -0.00131 3.14091 D30 0.94809 0.00008 -0.00803 0.00458 -0.00345 0.94464 D31 3.07543 0.00009 -0.00555 0.00029 -0.00527 3.07017 D32 -1.09100 -0.00025 -0.00717 0.00154 -0.00563 -1.09663 D33 3.06878 0.00008 -0.00656 0.00214 -0.00442 3.06436 D34 -1.08706 0.00008 -0.00408 -0.00215 -0.00624 -1.09330 D35 1.02969 -0.00025 -0.00570 -0.00090 -0.00660 1.02309 D36 -1.10969 0.00013 -0.00704 0.00403 -0.00301 -1.11270 D37 1.01765 0.00014 -0.00456 -0.00026 -0.00483 1.01283 D38 3.13440 -0.00020 -0.00618 0.00099 -0.00519 3.12921 D39 -1.00985 -0.00013 -0.00825 0.00004 -0.00821 -1.01806 D40 1.11578 -0.00031 -0.00594 -0.00653 -0.01247 1.10331 D41 -3.10396 -0.00017 -0.00569 -0.00529 -0.01098 -3.11494 D42 -3.12672 0.00015 -0.01033 0.00448 -0.00586 -3.13257 D43 -1.00109 -0.00003 -0.00801 -0.00210 -0.01011 -1.01120 D44 1.06236 0.00010 -0.00777 -0.00085 -0.00862 1.05374 D45 1.05258 -0.00007 -0.01010 0.00323 -0.00687 1.04571 D46 -3.10497 -0.00025 -0.00778 -0.00334 -0.01112 -3.11609 D47 -1.04153 -0.00011 -0.00754 -0.00209 -0.00963 -1.05116 D48 -0.01356 -0.00014 -0.01281 -0.00381 -0.01661 -0.03018 D49 -3.12200 -0.00025 -0.01550 -0.00240 -0.01790 -3.13990 D50 2.05561 -0.00024 -0.01273 -0.00379 -0.01652 2.03909 D51 -1.05283 -0.00035 -0.01542 -0.00239 -0.01780 -1.07064 D52 -2.11560 -0.00010 -0.01240 -0.00415 -0.01656 -2.13215 D53 1.05915 -0.00021 -0.01509 -0.00275 -0.01784 1.04131 D54 1.01851 -0.00009 0.00424 -0.01178 -0.00754 1.01097 D55 3.11255 -0.00008 0.00447 -0.01198 -0.00752 3.10503 D56 -1.07889 -0.00001 0.00421 -0.01021 -0.00600 -1.08489 D57 -1.11785 0.00011 0.00068 -0.00330 -0.00262 -1.12046 D58 0.97620 0.00012 0.00091 -0.00350 -0.00260 0.97360 D59 3.06793 0.00019 0.00065 -0.00173 -0.00107 3.06686 D60 3.10022 -0.00013 0.00182 -0.00797 -0.00615 3.09407 D61 -1.08892 -0.00012 0.00204 -0.00817 -0.00613 -1.09505 D62 1.00282 -0.00005 0.00179 -0.00640 -0.00461 0.99821 D63 2.38649 -0.00008 -0.00035 -0.00728 -0.00764 2.37885 D64 -0.78352 -0.00009 -0.00527 0.00094 -0.00434 -0.78785 D65 -1.75474 -0.00012 0.00120 -0.01196 -0.01076 -1.76550 D66 1.35844 -0.00013 -0.00372 -0.00374 -0.00745 1.35099 D67 0.32316 -0.00001 -0.00036 -0.00711 -0.00746 0.31569 D68 -2.84685 -0.00002 -0.00527 0.00111 -0.00416 -2.85101 D69 -0.01431 0.00007 0.00172 -0.00132 0.00040 -0.01391 D70 -3.14150 0.00005 0.00171 -0.00187 -0.00016 3.14152 D71 3.10552 0.00000 -0.00021 0.00013 -0.00008 3.10544 D72 -0.02167 -0.00002 -0.00022 -0.00043 -0.00065 -0.02232 D73 2.85347 0.00000 -0.00097 0.00201 0.00104 2.85452 D74 -0.28900 -0.00001 -0.00112 0.00194 0.00082 -0.28817 D75 -0.30320 0.00002 -0.00096 0.00259 0.00163 -0.30157 D76 2.83752 0.00002 -0.00110 0.00251 0.00141 2.83893 D77 3.12941 -0.00001 -0.00023 -0.00011 -0.00033 3.12908 D78 -0.02991 -0.00003 -0.00001 -0.00154 -0.00155 -0.03146 D79 -0.01131 -0.00000 -0.00008 -0.00004 -0.00012 -0.01143 D80 3.11255 -0.00002 0.00014 -0.00147 -0.00133 3.11122 D81 -3.13283 0.00001 0.00015 0.00034 0.00049 -3.13234 D82 0.00047 0.00002 -0.00003 0.00101 0.00097 0.00145 D83 0.00790 0.00001 0.00001 0.00027 0.00027 0.00817 D84 3.14120 0.00001 -0.00018 0.00094 0.00076 -3.14122 D85 0.00706 0.00000 0.00013 -0.00034 -0.00021 0.00685 D86 3.13945 -0.00001 0.00012 -0.00066 -0.00053 3.13892 D87 -3.11700 0.00002 -0.00008 0.00109 0.00101 -3.11598 D88 0.01539 0.00001 -0.00009 0.00078 0.00069 0.01608 D89 3.13825 -0.00000 -0.00015 0.00037 0.00022 3.13848 D90 0.00067 0.00000 -0.00012 0.00050 0.00038 0.00105 D91 0.00583 0.00000 -0.00014 0.00067 0.00053 0.00636 D92 -3.13176 0.00001 -0.00011 0.00080 0.00069 -3.13107 D93 3.14157 0.00000 0.00008 -0.00014 -0.00007 3.14151 D94 0.00389 -0.00001 0.00017 -0.00082 -0.00064 0.00325 D95 -0.00403 -0.00000 0.00005 -0.00027 -0.00022 -0.00425 D96 3.14147 -0.00001 0.00015 -0.00095 -0.00080 3.14067 D97 -0.00032 -0.00000 0.00001 -0.00011 -0.00011 -0.00042 D98 -3.13358 -0.00001 0.00019 -0.00078 -0.00059 -3.13416 D99 3.13735 0.00001 -0.00009 0.00056 0.00047 3.13782 D100 0.00409 0.00000 0.00010 -0.00011 -0.00001 0.00408 D101 -3.10979 -0.00002 -0.00031 -0.00047 -0.00077 -3.11056 D102 0.02890 -0.00009 -0.00110 -0.00180 -0.00291 0.02599 D103 0.00019 0.00008 0.00225 -0.00181 0.00044 0.00063 D104 3.13888 0.00001 0.00146 -0.00315 -0.00169 3.13718 D105 -0.01805 -0.00016 -0.00061 -0.00301 -0.00361 -0.02166 D106 3.10810 0.00005 0.00026 0.00121 0.00147 3.10957 D107 -3.12758 -0.00027 -0.00320 -0.00164 -0.00484 -3.13242 D108 -0.00143 -0.00006 -0.00233 0.00258 0.00024 -0.00119 D109 3.14027 -0.00003 -0.00083 0.00089 0.00006 3.14033 D110 0.00092 -0.00004 -0.00071 0.00011 -0.00060 0.00032 D111 0.00159 0.00004 -0.00002 0.00223 0.00221 0.00379 D112 -3.13776 0.00003 0.00010 0.00145 0.00154 -3.13622 D113 -3.14015 -0.00004 -0.00078 0.00017 -0.00061 -3.14076 D114 0.00046 0.00001 0.00020 -0.00041 -0.00021 0.00025 D115 -0.00081 -0.00003 -0.00090 0.00096 0.00006 -0.00075 D116 3.13980 0.00002 0.00008 0.00038 0.00045 3.14025 D117 -0.00039 0.00005 0.00087 -0.00026 0.00061 0.00021 D118 3.13923 0.00009 0.00123 0.00041 0.00165 3.14088 D119 -3.14100 -0.00000 -0.00012 0.00033 0.00021 -3.14078 D120 -0.00137 0.00004 0.00024 0.00101 0.00125 -0.00012 D121 3.12789 0.00020 0.00162 0.00262 0.00424 3.13213 D122 0.00155 -0.00000 0.00077 -0.00155 -0.00078 0.00077 D123 -0.01178 0.00016 0.00127 0.00196 0.00323 -0.00856 D124 -3.13812 -0.00005 0.00042 -0.00221 -0.00179 -3.13992 Item Value Threshold Converged? Maximum Force 0.000745 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.101967 0.000006 NO RMS Displacement 0.022219 0.000004 NO Predicted change in Energy=-3.907617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977568 7.916088 6.656283 2 9 0 -2.017744 10.797605 2.881768 3 9 0 2.359634 9.531382 -0.045659 4 8 0 1.093492 8.401479 4.445184 5 7 0 1.141035 11.158127 5.065568 6 7 0 2.184029 10.875187 5.871286 7 7 0 2.724878 12.527137 4.426368 8 7 0 -0.486756 7.367618 6.489589 9 7 0 3.732413 4.266533 12.039377 10 6 0 3.105999 11.721405 5.452854 11 6 0 1.481811 12.137971 4.209359 12 6 0 -0.087302 10.391727 5.139884 13 6 0 -0.052863 9.172266 4.184058 14 6 0 -1.343333 8.316693 4.366892 15 6 0 -1.330802 7.093192 3.440490 16 6 0 -1.472232 7.860357 5.796743 17 6 0 -2.204072 7.224761 8.024453 18 6 0 -0.879934 7.007279 7.763617 19 6 0 2.955494 4.730730 11.317148 20 6 0 0.108894 6.428417 8.691269 21 6 0 -0.144287 6.367792 10.067685 22 6 0 0.783535 5.808802 10.932479 23 6 0 1.987598 5.308341 10.423601 24 6 0 2.256886 5.371253 9.052281 25 6 0 1.319540 5.929334 8.195527 26 6 0 0.058173 9.663625 2.745904 27 6 0 1.176131 9.353755 1.972442 28 6 0 1.271332 9.843112 0.678944 29 6 0 0.293402 10.639630 0.105846 30 6 0 -0.826848 10.954671 0.868535 31 6 0 -0.921886 10.465141 2.160427 32 1 0 4.085801 11.762759 5.906833 33 1 0 0.800378 12.531156 3.467260 34 1 0 0.960474 7.974568 5.311139 35 1 0 -2.205164 8.945481 4.128181 36 1 0 -2.761253 7.003259 8.922512 37 1 0 -1.064786 6.775394 10.471549 38 1 0 0.586295 5.765327 11.997467 39 1 0 3.192170 4.982194 8.666180 40 1 0 1.517528 5.975607 7.130936 41 1 0 1.965894 8.738408 2.383468 42 1 0 0.410310 11.000964 -0.908652 43 1 0 -1.625673 11.573660 0.477507 44 1 0 -0.928015 11.045394 4.901696 45 1 0 -0.179467 10.052134 6.173068 46 1 0 -0.446074 6.485122 3.640459 47 1 0 -2.222276 6.484398 3.606062 48 1 0 -1.314148 7.405775 2.394092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844725 0.000000 3 F 8.718424 5.416141 0.000000 4 O 4.658121 4.226757 4.800777 0.000000 5 N 5.477599 3.857051 5.500538 2.825994 0.000000 6 N 6.001214 5.157338 6.070163 3.056512 1.347988 7 N 7.664997 5.279160 5.395087 4.436533 2.188909 8 N 2.555925 5.208177 7.449380 2.783099 4.364115 9 N 9.344561 12.632538 13.253349 9.040656 10.141170 10 C 7.275883 5.806602 5.965475 4.010921 2.080470 11 C 6.610430 3.975671 5.066563 3.764011 1.345108 12 C 4.096570 2.998405 5.798064 2.416189 1.449726 13 C 4.030357 2.863292 4.882582 1.405855 2.479132 14 C 2.841218 2.969066 5.887108 2.439556 3.838487 15 C 3.705444 3.808771 5.631814 2.932274 5.027381 16 C 1.734344 4.173978 7.183953 2.949994 4.270723 17 C 1.717009 6.264754 9.553775 5.006971 5.951144 18 C 2.540116 6.284396 8.823303 4.104899 5.347272 19 C 8.189713 11.519363 12.349684 8.010328 9.148003 20 C 3.985045 7.573817 9.540866 4.784521 6.048238 21 C 4.697060 8.646993 10.888418 6.105776 7.044185 22 C 6.072265 9.876703 11.698769 6.993071 7.947562 23 C 6.756175 10.151553 11.295037 6.790316 7.977793 24 C 6.294164 9.262450 10.004485 5.635698 7.115259 25 C 4.978112 7.941887 9.053932 4.497519 6.096621 26 C 5.249826 2.369346 3.620364 2.356364 2.964282 27 C 6.423275 3.621107 2.346265 2.651059 3.581120 28 C 7.582555 4.072040 1.344108 4.036644 4.581343 29 C 7.811859 3.615535 2.349571 4.947658 5.058276 30 C 6.881613 2.344357 3.607654 4.795718 4.639940 31 C 5.562033 1.353429 4.062892 3.679750 3.629837 32 H 8.077731 6.880102 6.587173 4.731652 3.121691 33 H 6.763253 3.360031 4.875502 4.253996 2.134442 34 H 4.161852 4.768770 5.751226 0.974590 3.198118 35 H 2.836822 2.240320 6.213019 3.358208 4.119654 36 H 2.452722 7.172200 10.632167 6.071288 6.882354 37 H 4.417711 8.642401 11.398850 6.604498 7.300591 38 H 6.771643 10.733164 12.742244 8.015206 8.800072 39 H 7.121313 9.717080 9.863283 5.823467 7.437319 40 H 4.919009 7.335206 8.053334 3.643889 5.591602 41 H 6.585664 4.511981 2.585439 2.263908 3.705279 42 H 8.844343 4.506005 2.589265 5.990627 6.020794 43 H 7.306348 2.556648 4.508578 5.761861 5.373792 44 H 4.131804 2.308467 6.130023 3.359342 2.078588 45 H 3.553246 3.842869 6.737268 2.707520 2.047805 46 H 4.189430 4.652233 5.544291 2.586556 5.136811 47 H 3.453122 4.378377 6.604020 3.920924 5.940182 48 H 4.603656 3.498198 4.895638 3.315891 5.219660 6 7 8 9 10 6 N 0.000000 7 N 2.260364 0.000000 8 N 4.451789 6.418107 0.000000 9 N 9.171540 11.278768 7.630090 0.000000 10 C 1.319545 1.359460 5.739178 9.967437 0.000000 11 C 2.202211 1.320515 5.641894 11.328457 2.087533 12 C 2.434671 3.602421 3.335641 9.985551 3.473207 13 C 3.278774 4.362306 2.959813 10.005028 4.252806 14 C 4.609921 5.855059 2.477965 10.051568 5.706832 15 C 5.706688 6.851880 3.175646 10.371452 6.719760 16 C 4.739515 6.424367 1.301534 8.886754 5.998846 17 C 6.100587 8.084303 2.307681 7.753231 7.418206 18 C 5.284836 7.389230 1.381152 6.860581 6.591682 19 C 8.246631 10.407690 6.489036 1.157885 9.125905 20 C 5.659704 7.888418 2.466636 5.386414 6.890986 21 C 6.583876 8.831426 3.730913 4.830286 7.779601 22 C 7.296939 9.551666 4.876763 3.507093 8.389220 23 C 7.193881 9.413893 5.083256 2.596243 8.190637 24 C 6.357462 8.533742 4.252109 3.510034 7.348557 25 C 5.532712 7.727389 2.870817 4.833431 6.652953 26 C 3.969277 4.258518 4.425356 11.357698 4.566320 27 C 4.304835 4.300084 5.207163 11.565362 4.630705 28 C 5.372021 4.833215 6.556106 12.892424 5.448321 29 C 6.072088 5.304872 7.215738 13.958952 6.137706 30 C 5.839453 5.267407 6.676740 13.795135 6.088608 31 C 4.856471 4.762898 5.340938 12.557025 5.351834 32 H 2.098996 2.151316 6.369077 9.691563 1.080657 33 H 3.230490 2.150257 6.119910 12.263035 3.148677 34 H 3.197568 4.962038 1.962551 8.167151 4.319971 35 H 5.101685 6.101024 3.319462 10.942322 6.137505 36 H 6.982665 8.990337 3.350404 7.705337 8.289998 37 H 6.966026 9.164514 4.067045 5.636097 8.188149 38 H 8.135940 10.373869 5.835709 3.485140 9.200855 39 H 6.599632 8.667210 4.895130 3.490343 7.466582 40 H 5.102629 7.189918 2.523128 5.649730 6.193012 41 H 4.096130 4.370808 4.975418 10.786790 4.429361 42 H 7.009241 6.012392 8.290952 14.967979 6.946548 43 H 6.640372 5.952303 7.425163 14.689453 6.867650 44 H 3.264030 3.970532 4.030155 10.891237 4.127230 45 H 2.520834 4.196644 2.720521 9.120832 3.754925 46 H 5.582714 6.868663 2.982951 9.639695 6.581843 47 H 6.620105 7.852511 3.479488 10.559265 7.695934 48 H 6.030335 6.831707 4.178412 11.329349 6.893358 11 12 13 14 15 11 C 0.000000 12 C 2.525344 0.000000 13 C 3.339352 1.549798 0.000000 14 C 4.754831 2.545761 1.559085 0.000000 15 C 5.826813 3.913383 2.551190 1.534709 0.000000 16 C 5.435452 2.959279 2.517234 1.506430 2.482030 17 C 7.230512 4.778193 4.813430 3.912920 4.668257 18 C 6.673423 4.355080 4.264324 3.669747 4.347423 19 C 10.371096 8.914263 8.925158 8.924411 9.273366 20 C 7.387247 5.325284 5.279188 4.937083 5.485010 21 C 8.382072 6.362273 6.518474 6.142879 6.771539 22 C 9.259930 7.437453 7.586412 7.343025 7.889866 23 C 9.247511 7.619953 7.617434 7.538501 7.934816 24 C 8.357218 6.782862 6.594106 6.602276 6.879591 25 C 7.379908 5.588301 5.337789 5.239162 5.566799 26 C 3.207933 2.506479 1.523827 2.531017 3.003137 27 C 3.584564 3.564596 2.536653 3.627201 3.681036 28 C 4.215983 4.695408 3.806487 4.771518 4.686075 29 C 4.527269 5.054496 4.347973 5.121665 5.131775 30 C 4.229800 4.371299 3.843008 4.411823 4.666898 31 C 3.574107 3.095010 2.553782 3.108365 3.629850 32 H 3.130969 4.459005 5.177562 6.612283 7.564873 33 H 1.081507 2.857062 3.538921 4.813162 5.840728 34 H 4.338161 2.640042 1.931747 2.513201 3.086438 35 H 4.877742 2.756903 2.164937 1.093212 2.160649 36 H 8.159820 5.739338 5.873067 4.948664 5.666290 37 H 8.628871 6.516133 6.804523 6.302383 7.043263 38 H 10.102830 8.299624 8.547814 8.273972 8.869067 39 H 8.601961 7.242427 6.940920 7.083329 7.226440 40 H 6.819943 5.103125 4.622646 4.615750 4.793889 41 H 3.889119 3.814041 2.739660 3.881081 3.833046 42 H 5.351162 6.099473 5.430870 6.173486 6.100589 43 H 4.888929 5.049882 4.688170 5.080833 5.379666 44 H 2.735016 1.091243 2.188493 2.811462 4.232879 45 H 3.311603 1.091460 2.178613 2.761993 4.189020 46 H 5.999591 4.199828 2.769632 2.165047 1.092008 47 H 6.785803 4.709347 3.502152 2.169956 1.092140 48 H 5.788460 4.237975 2.813416 2.173145 1.092215 16 17 18 19 20 16 C 0.000000 17 C 2.429457 0.000000 18 C 2.224219 1.366995 0.000000 19 C 7.737842 6.609324 5.702699 0.000000 20 C 3.595650 2.535473 1.474246 4.228536 0.000000 21 C 4.715097 3.025212 2.501770 3.721528 1.400820 22 C 5.972700 4.403107 3.774277 2.455121 2.421174 23 C 6.315934 5.196025 4.264346 1.438362 2.790174 24 C 5.540802 4.938832 3.765219 2.455188 2.421113 25 C 4.156562 3.758090 2.487207 3.722569 1.400181 26 C 3.860251 6.239302 5.754447 10.305055 6.768790 27 C 4.885626 7.251567 6.578074 10.576485 7.405352 28 C 6.135986 8.537604 7.928586 11.922426 8.786851 29 C 6.574810 8.977920 8.556409 12.949716 9.564405 30 C 5.854787 8.186338 7.945242 12.736446 9.086130 31 C 4.506725 6.821353 6.584398 11.478810 7.746582 32 H 6.792098 8.039916 7.121851 8.944190 7.212772 33 H 5.692768 7.612657 7.196898 11.274392 8.062992 34 H 2.483328 4.235403 3.215182 7.111591 3.813273 35 H 2.121034 4.259321 4.327731 9.801927 5.701952 36 H 3.488069 1.079826 2.209619 6.601505 2.936266 37 H 4.816323 2.736454 2.724122 4.588937 2.160397 38 H 6.861171 5.069609 4.649491 2.673262 3.405664 39 H 6.186610 5.878806 4.636553 2.673366 3.405699 40 H 3.777700 4.026048 2.685602 4.598025 2.150331 41 H 4.923630 7.176381 6.327838 9.841312 6.969423 42 H 7.640006 10.044653 9.634443 13.973689 10.637552 43 H 6.488947 8.729482 8.631069 13.612884 9.846224 44 H 3.352871 5.096781 4.949674 9.803808 6.062386 45 H 2.572304 3.939630 3.505943 8.037841 4.422196 46 H 2.755691 4.780903 4.178674 8.577885 5.081524 47 H 2.693494 4.480028 4.400063 9.452276 5.594356 48 H 3.436519 5.703130 5.401771 10.247275 6.529526 21 22 23 24 25 21 C 0.000000 22 C 1.386070 0.000000 23 C 2.407082 1.399710 0.000000 24 C 2.791015 2.428448 1.398925 0.000000 25 C 2.416611 2.791548 2.407539 1.387119 0.000000 26 C 8.031936 9.077766 9.035386 7.939092 6.725650 27 C 8.728828 9.643812 9.404570 8.194661 7.104507 28 C 10.110899 11.029442 10.771978 9.543668 8.474609 29 C 10.847968 11.865627 11.736652 10.566445 9.417154 30 C 10.301927 11.417367 11.449953 10.375821 9.140339 31 C 8.939667 10.076648 10.165516 9.140564 7.875275 32 H 8.019476 8.462369 8.152494 7.354598 6.849757 33 H 9.079926 10.045886 10.097981 9.196634 8.136959 34 H 5.140715 6.026717 5.856706 4.738572 3.554097 35 H 6.794808 8.066570 8.392875 7.545313 6.169602 36 H 2.926389 4.246435 5.260950 5.278446 4.281902 37 H 1.084696 2.136129 3.386974 3.875492 3.403102 38 H 2.149598 1.083971 2.156280 3.408855 3.875474 39 H 3.875054 3.408948 2.155434 1.084066 2.150659 40 H 3.397047 3.875345 3.392322 2.145567 1.083833 41 H 8.313836 9.114063 8.741256 7.476327 6.487580 42 H 11.927021 12.934845 12.779426 11.589808 10.461080 43 H 11.012133 12.179668 12.297753 11.272571 10.005025 44 H 7.012962 8.168332 8.479741 7.717954 6.486517 45 H 5.361311 6.448661 6.728058 6.011350 4.830615 46 H 6.435377 7.425827 7.301957 6.150976 4.916801 47 H 6.788536 7.947813 8.098456 7.138857 5.823723 48 H 7.831348 8.936143 8.931616 7.824515 6.540094 26 27 28 29 30 26 C 0.000000 27 C 1.394307 0.000000 28 C 2.403392 1.386243 0.000000 29 C 2.824504 2.432460 1.385362 0.000000 30 C 2.444294 2.791677 2.381987 1.391368 0.000000 31 C 1.394892 2.381636 2.718808 2.393465 1.384795 32 H 5.533500 5.454257 6.239961 7.021051 7.083189 33 H 3.048599 3.531508 3.901549 3.890244 3.447686 34 H 3.201171 3.618780 5.004530 5.885798 5.640236 35 H 2.747565 4.030763 4.978855 5.029130 4.069630 36 H 7.292270 8.326542 9.606399 10.014375 9.177261 37 H 8.323972 9.159939 10.524421 11.145618 10.475726 38 H 10.053212 10.664233 12.050169 12.855165 12.360396 39 H 8.172356 8.245065 9.545369 10.662493 10.612551 40 H 5.912673 6.175638 7.526381 8.520768 8.336956 41 H 2.150997 1.082276 2.146670 3.405795 3.873790 42 H 3.907461 3.405947 2.145330 1.083252 2.165893 43 H 3.410160 3.874650 3.380534 2.166424 1.083592 44 H 2.743955 3.983667 4.910625 4.965549 4.035449 45 H 3.457292 4.468852 5.686291 6.113913 5.419570 46 H 3.340266 3.693627 4.795430 5.504566 5.273084 47 H 4.005971 4.738258 5.661649 5.987161 5.424445 48 H 2.665507 3.189656 3.945510 4.275290 3.893514 31 32 33 34 35 31 C 0.000000 32 H 6.387198 0.000000 33 H 2.990389 4.163647 0.000000 34 H 4.435450 4.947010 4.918132 0.000000 35 H 2.797896 7.118771 4.725163 3.516153 0.000000 36 H 7.816245 8.867316 8.544157 5.276050 5.202603 37 H 9.094470 8.499352 9.255685 5.671819 6.800593 38 H 11.005917 9.236425 10.889752 7.051789 8.934836 39 H 9.450554 7.374865 9.472923 5.019070 8.089023 40 H 7.128296 6.448689 7.544008 2.760039 5.629843 41 H 3.372036 5.104391 4.113146 3.188350 4.525995 42 H 3.388377 7.780771 4.652123 6.938844 6.036174 43 H 2.134561 7.882530 3.967511 6.557867 4.535477 44 H 2.802014 5.163648 2.693034 3.628224 2.576640 45 H 4.101590 4.603220 3.798295 2.521640 3.083779 46 H 4.272872 7.316269 6.175611 2.643483 3.063599 47 H 4.430258 8.540871 6.761581 3.906123 2.515915 48 H 3.093249 7.777025 5.647339 3.742539 2.484284 36 37 38 39 40 36 H 0.000000 37 H 2.308557 0.000000 38 H 4.711040 2.464697 0.000000 39 H 6.292349 4.959497 4.301321 0.000000 40 H 4.751187 4.297406 4.959288 2.479570 0.000000 41 H 8.253227 8.857511 10.157336 7.421951 5.511130 42 H 11.076652 12.228668 13.928775 11.646533 9.545424 43 H 9.669344 11.100397 13.089653 11.563451 9.245865 44 H 5.988871 7.019607 8.973417 8.240732 6.054167 45 H 4.849814 5.477020 7.272326 6.579349 4.518338 46 H 5.790389 6.865192 8.451241 6.383845 4.037173 47 H 5.368832 6.968456 8.878109 7.561590 5.164276 48 H 6.698985 8.105854 9.926105 8.094426 5.701005 41 42 43 44 45 41 H 0.000000 42 H 4.286847 0.000000 43 H 4.956884 2.528763 0.000000 44 H 4.476423 5.962652 4.509904 0.000000 45 H 4.548573 7.169300 6.070088 1.778560 0.000000 46 H 3.531984 6.466887 6.106467 4.755951 4.382780 47 H 4.910811 6.907424 6.003697 4.914923 4.846785 48 H 3.540438 5.177573 4.598001 4.436666 4.750934 46 47 48 46 H 0.000000 47 H 1.776536 0.000000 48 H 1.776115 1.772710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2352771 0.0726061 0.0651282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9056685485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000193 0.004217 -0.006014 Rot= 1.000000 -0.000216 0.000039 0.000033 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3223 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2339 1313. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88290971 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000222455 -0.000282346 0.000020638 2 9 0.000157505 0.000177794 0.000084111 3 9 -0.000049620 0.000028808 0.000045575 4 8 0.000250221 0.000372330 -0.000726727 5 7 -0.000548707 -0.000261103 -0.000254629 6 7 0.000063966 0.000682517 -0.000443283 7 7 -0.000087365 -0.000301655 0.000397751 8 7 -0.000194427 -0.000417959 0.000259193 9 7 0.000138979 -0.000076512 -0.000039091 10 6 0.001090143 -0.000044264 0.000391878 11 6 -0.000392564 0.000003172 -0.000166178 12 6 -0.000117055 0.000325704 -0.000044313 13 6 0.000404840 -0.000413169 0.000191380 14 6 -0.000089215 -0.000061345 0.000042871 15 6 -0.000096471 0.000001431 -0.000061622 16 6 -0.000297402 0.000315443 -0.000032703 17 6 0.000041079 0.000080942 0.000230263 18 6 -0.000186899 0.000032773 0.000106638 19 6 -0.000315181 0.000169237 0.000062752 20 6 -0.000110960 0.000035556 -0.000027850 21 6 -0.000039429 -0.000002353 0.000270217 22 6 -0.000257564 0.000107081 0.000106937 23 6 0.000232570 -0.000107335 -0.000131407 24 6 0.000011727 0.000043284 -0.000206754 25 6 0.000268656 -0.000097451 -0.000062311 26 6 0.000063118 0.000040732 0.000054534 27 6 -0.000003814 0.000058106 0.000077213 28 6 0.000167813 -0.000076806 -0.000202828 29 6 -0.000094145 0.000063747 0.000083672 30 6 -0.000001403 0.000017628 -0.000003692 31 6 -0.000011598 -0.000056279 -0.000098936 32 1 0.000092902 0.000021065 0.000056477 33 1 -0.000086420 -0.000084365 0.000018162 34 1 -0.000208052 -0.000020656 0.000004296 35 1 0.000083282 -0.000236385 0.000026666 36 1 -0.000019700 -0.000010610 0.000050224 37 1 0.000013843 -0.000025538 0.000034521 38 1 -0.000058134 0.000015660 0.000024148 39 1 0.000038527 -0.000011384 -0.000068478 40 1 0.000057306 -0.000044840 -0.000004318 41 1 -0.000022280 -0.000019802 0.000042932 42 1 0.000011505 0.000003307 -0.000021386 43 1 -0.000004781 0.000000082 0.000002721 44 1 -0.000107003 -0.000036149 0.000015672 45 1 -0.000090307 0.000032985 -0.000061555 46 1 0.000036728 0.000037151 0.000034443 47 1 0.000061753 0.000036879 -0.000013119 48 1 -0.000018425 -0.000015107 -0.000064706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090143 RMS 0.000200400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805273 RMS 0.000177950 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= -6.93D-06 DEPred=-3.91D-05 R= 1.77D-01 Trust test= 1.77D-01 RLast= 6.16D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00256 0.00300 0.00572 0.00746 0.00890 Eigenvalues --- 0.01093 0.01104 0.01218 0.01473 0.01499 Eigenvalues --- 0.01634 0.01704 0.01792 0.01802 0.01855 Eigenvalues --- 0.02078 0.02103 0.02116 0.02152 0.02157 Eigenvalues --- 0.02185 0.02186 0.02196 0.02208 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02265 0.02267 0.02290 0.02380 0.02462 Eigenvalues --- 0.02499 0.02548 0.03206 0.04362 0.04553 Eigenvalues --- 0.04949 0.05344 0.05455 0.05569 0.05656 Eigenvalues --- 0.05868 0.07001 0.07718 0.09400 0.12636 Eigenvalues --- 0.15151 0.15915 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16056 0.16111 0.17039 Eigenvalues --- 0.18514 0.18836 0.20506 0.21885 0.22049 Eigenvalues --- 0.22394 0.22754 0.23400 0.23536 0.23597 Eigenvalues --- 0.23769 0.24172 0.24559 0.24916 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25168 0.25557 Eigenvalues --- 0.26804 0.27888 0.29021 0.29325 0.30069 Eigenvalues --- 0.30723 0.32743 0.33342 0.34333 0.34525 Eigenvalues --- 0.34567 0.34620 0.34680 0.34924 0.35281 Eigenvalues --- 0.35366 0.35492 0.35520 0.35530 0.35547 Eigenvalues --- 0.35599 0.35704 0.35773 0.36031 0.36232 Eigenvalues --- 0.36747 0.39004 0.39761 0.41885 0.42536 Eigenvalues --- 0.43089 0.43282 0.43984 0.45769 0.46448 Eigenvalues --- 0.46718 0.46831 0.46897 0.47047 0.47327 Eigenvalues --- 0.47755 0.48111 0.48325 0.50134 0.52455 Eigenvalues --- 0.52753 0.53535 0.54171 0.56023 0.59738 Eigenvalues --- 0.63879 0.64717 1.29244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.70310019D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81285 0.47165 -0.16553 -0.05445 -0.03399 RFO-DIIS coefs: -0.03053 Iteration 1 RMS(Cart)= 0.01099788 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27744 0.00003 -0.00014 0.00006 -0.00008 3.27735 R2 3.24468 -0.00002 0.00001 -0.00003 -0.00002 3.24466 R3 2.55761 -0.00004 -0.00005 0.00007 0.00002 2.55763 R4 2.54000 -0.00007 0.00013 -0.00023 -0.00010 2.53990 R5 2.65668 -0.00029 0.00016 -0.00052 -0.00035 2.65633 R6 1.84171 0.00004 0.00014 -0.00010 0.00004 1.84174 R7 2.54733 0.00043 -0.00017 0.00053 0.00037 2.54770 R8 2.54189 -0.00020 0.00002 -0.00023 -0.00021 2.54167 R9 2.73958 0.00013 0.00006 0.00002 0.00008 2.73966 R10 2.49358 0.00005 -0.00000 0.00007 0.00007 2.49365 R11 2.56901 -0.00001 0.00001 -0.00008 -0.00006 2.56894 R12 2.49541 0.00056 -0.00009 0.00053 0.00044 2.49585 R13 2.45954 0.00025 0.00008 0.00005 0.00014 2.45968 R14 2.61000 0.00021 -0.00002 0.00015 0.00014 2.61013 R15 2.18808 0.00010 0.00001 -0.00000 0.00000 2.18809 R16 2.04215 0.00011 -0.00005 0.00021 0.00016 2.04230 R17 2.04375 0.00001 -0.00002 0.00004 0.00002 2.04377 R18 2.92869 0.00020 -0.00014 0.00041 0.00027 2.92896 R19 2.06215 0.00006 0.00010 -0.00007 0.00003 2.06218 R20 2.06256 -0.00006 -0.00000 -0.00004 -0.00005 2.06252 R21 2.94624 0.00075 0.00027 0.00052 0.00079 2.94703 R22 2.87962 0.00003 -0.00017 0.00029 0.00012 2.87974 R23 2.90018 0.00001 0.00004 -0.00005 -0.00001 2.90017 R24 2.84674 0.00069 0.00008 0.00065 0.00073 2.84747 R25 2.06587 -0.00021 -0.00009 -0.00004 -0.00013 2.06574 R26 2.06360 0.00001 0.00001 0.00001 0.00002 2.06361 R27 2.06385 -0.00007 0.00002 -0.00010 -0.00007 2.06377 R28 2.06399 0.00006 -0.00003 0.00011 0.00008 2.06406 R29 2.58325 -0.00017 -0.00002 -0.00009 -0.00011 2.58314 R30 2.04057 0.00005 -0.00002 0.00007 0.00006 2.04063 R31 2.78592 -0.00005 0.00002 -0.00009 -0.00007 2.78585 R32 2.71811 -0.00014 0.00003 -0.00013 -0.00010 2.71801 R33 2.64717 0.00021 -0.00003 0.00018 0.00015 2.64731 R34 2.64596 0.00029 -0.00005 0.00026 0.00021 2.64617 R35 2.61929 -0.00018 0.00005 -0.00021 -0.00016 2.61913 R36 2.04978 -0.00001 -0.00001 0.00002 0.00001 2.04978 R37 2.64507 0.00028 -0.00007 0.00029 0.00022 2.64529 R38 2.04841 0.00003 -0.00002 0.00006 0.00004 2.04845 R39 2.64359 0.00017 -0.00003 0.00014 0.00012 2.64370 R40 2.62127 -0.00018 0.00005 -0.00021 -0.00015 2.62112 R41 2.04859 0.00006 -0.00003 0.00010 0.00007 2.04866 R42 2.04815 0.00001 0.00000 0.00001 0.00002 2.04816 R43 2.63486 -0.00000 -0.00004 0.00004 -0.00000 2.63486 R44 2.63596 -0.00002 0.00002 -0.00002 0.00000 2.63597 R45 2.61962 0.00012 -0.00005 0.00018 0.00013 2.61975 R46 2.04521 0.00001 0.00003 -0.00004 -0.00002 2.04519 R47 2.61796 0.00008 -0.00004 0.00007 0.00004 2.61799 R48 2.62930 -0.00002 0.00002 -0.00002 0.00001 2.62931 R49 2.04705 0.00002 -0.00001 0.00002 0.00002 2.04707 R50 2.61688 -0.00002 0.00001 -0.00006 -0.00005 2.61684 R51 2.04769 0.00000 -0.00000 0.00001 0.00001 2.04770 A1 1.56176 0.00040 0.00002 0.00057 0.00059 1.56235 A2 1.86911 -0.00033 0.00027 -0.00133 -0.00106 1.86805 A3 1.91489 -0.00039 0.00035 -0.00118 -0.00084 1.91406 A4 2.11061 0.00037 -0.00011 0.00110 0.00099 2.11161 A5 2.25542 0.00002 -0.00023 0.00017 -0.00006 2.25536 A6 1.78899 0.00076 -0.00062 0.00227 0.00165 1.79064 A7 1.78577 0.00054 -0.00049 0.00175 0.00126 1.78703 A8 1.95440 0.00021 0.00012 0.00022 0.00034 1.95474 A9 2.00826 -0.00081 0.00068 -0.00252 -0.00183 2.00643 A10 2.12330 0.00041 -0.00037 0.00130 0.00093 2.12423 A11 2.15161 0.00040 -0.00031 0.00121 0.00090 2.15251 A12 1.92683 -0.00011 0.00008 -0.00031 -0.00023 1.92660 A13 2.14358 -0.00007 0.00009 -0.00026 -0.00017 2.14341 A14 2.21273 0.00018 -0.00017 0.00058 0.00041 2.21314 A15 1.94499 -0.00000 0.00019 -0.00017 0.00002 1.94502 A16 1.90171 0.00004 -0.00020 0.00009 -0.00011 1.90160 A17 1.85934 0.00005 -0.00000 0.00051 0.00051 1.85985 A18 1.93246 -0.00007 -0.00004 -0.00034 -0.00038 1.93208 A19 1.91864 0.00003 -0.00003 0.00025 0.00022 1.91885 A20 1.90492 -0.00004 0.00009 -0.00032 -0.00022 1.90469 A21 1.91237 0.00029 0.00019 0.00055 0.00074 1.91311 A22 1.93079 0.00010 0.00026 0.00066 0.00092 1.93172 A23 1.86782 -0.00028 -0.00046 -0.00031 -0.00077 1.86705 A24 1.91886 -0.00012 -0.00007 0.00026 0.00019 1.91905 A25 1.90706 -0.00024 -0.00040 -0.00041 -0.00080 1.90626 A26 1.92617 0.00025 0.00047 -0.00078 -0.00031 1.92586 A27 1.93900 -0.00033 0.00022 -0.00047 -0.00026 1.93875 A28 1.92663 0.00067 0.00033 0.00187 0.00221 1.92883 A29 1.88734 -0.00008 0.00004 -0.00084 -0.00080 1.88653 A30 1.90938 -0.00009 -0.00006 0.00025 0.00019 1.90957 A31 1.91046 0.00012 -0.00006 -0.00057 -0.00063 1.90983 A32 1.89024 -0.00029 -0.00049 -0.00026 -0.00076 1.88948 A33 1.91771 -0.00010 0.00008 -0.00038 -0.00030 1.91741 A34 1.92433 0.00001 -0.00003 0.00011 0.00008 1.92442 A35 1.92866 0.00006 0.00003 0.00013 0.00016 1.92882 A36 1.89987 0.00003 -0.00005 0.00008 0.00003 1.89990 A37 1.89911 0.00002 0.00002 -0.00004 -0.00002 1.89909 A38 1.89360 -0.00002 -0.00005 0.00010 0.00005 1.89364 A39 1.98835 -0.00048 -0.00007 -0.00057 -0.00065 1.98771 A40 2.13523 -0.00020 -0.00008 0.00018 0.00010 2.13533 A41 2.15936 0.00068 0.00016 0.00033 0.00048 2.15984 A42 1.92664 -0.00022 0.00006 -0.00048 -0.00042 1.92622 A43 2.10929 0.00012 -0.00008 0.00025 0.00017 2.10946 A44 2.24704 0.00010 0.00003 0.00018 0.00021 2.24725 A45 1.99353 0.00009 -0.00014 0.00029 0.00015 1.99368 A46 2.08511 -0.00004 0.00005 -0.00010 -0.00005 2.08506 A47 2.20447 -0.00005 0.00008 -0.00018 -0.00010 2.20437 A48 2.11069 -0.00007 0.00002 -0.00016 -0.00014 2.11055 A49 2.09106 -0.00004 0.00002 -0.00005 -0.00002 2.09104 A50 2.08143 0.00011 -0.00004 0.00020 0.00016 2.08160 A51 2.10542 -0.00007 0.00003 -0.00012 -0.00009 2.10533 A52 2.09781 0.00008 -0.00002 0.00016 0.00014 2.09796 A53 2.07980 -0.00001 -0.00001 -0.00003 -0.00005 2.07975 A54 2.08655 -0.00006 -0.00000 -0.00007 -0.00007 2.08647 A55 2.10292 -0.00003 -0.00000 -0.00006 -0.00007 2.10285 A56 2.09368 0.00009 0.00001 0.00014 0.00014 2.09382 A57 2.09046 -0.00013 -0.00001 -0.00015 -0.00015 2.09030 A58 2.09150 -0.00002 0.00002 -0.00003 -0.00001 2.09149 A59 2.10122 0.00014 -0.00001 0.00018 0.00016 2.10138 A60 2.08688 -0.00008 0.00000 -0.00009 -0.00008 2.08679 A61 2.09332 0.00009 0.00000 0.00013 0.00014 2.09346 A62 2.10298 -0.00001 -0.00001 -0.00005 -0.00005 2.10293 A63 2.10482 -0.00004 0.00002 -0.00010 -0.00008 2.10474 A64 2.08346 0.00009 -0.00000 0.00022 0.00022 2.08368 A65 2.09488 -0.00005 -0.00002 -0.00013 -0.00014 2.09473 A66 2.10633 -0.00003 -0.00022 0.00028 0.00006 2.10639 A67 2.12965 0.00005 0.00016 -0.00018 -0.00003 2.12963 A68 2.04678 -0.00002 0.00003 -0.00008 -0.00005 2.04674 A69 2.08774 0.00003 -0.00002 0.00008 0.00005 2.08779 A70 2.09529 -0.00006 0.00005 -0.00021 -0.00017 2.09513 A71 2.10014 0.00004 -0.00002 0.00013 0.00011 2.10025 A72 2.06776 0.00004 -0.00007 0.00013 0.00006 2.06783 A73 2.07360 0.00004 0.00000 0.00003 0.00003 2.07364 A74 2.14182 -0.00008 0.00006 -0.00016 -0.00010 2.14172 A75 2.06210 0.00003 -0.00005 0.00009 0.00004 2.06214 A76 2.09789 -0.00003 0.00009 -0.00014 -0.00005 2.09784 A77 2.12320 -0.00000 -0.00004 0.00005 0.00001 2.12321 A78 2.07899 -0.00001 0.00003 -0.00004 -0.00001 2.07898 A79 2.12361 0.00001 -0.00005 0.00008 0.00003 2.12365 A80 2.08059 -0.00000 0.00002 -0.00004 -0.00002 2.08056 A81 2.07869 -0.00006 0.00005 -0.00015 -0.00010 2.07859 A82 2.05550 0.00001 -0.00002 0.00005 0.00003 2.05553 A83 2.14895 0.00005 -0.00004 0.00010 0.00006 2.14900 A84 3.13834 0.00028 0.00191 0.00399 0.00590 3.14424 A85 3.14149 0.00003 -0.00209 0.00501 0.00292 3.14441 D1 -0.00268 0.00014 -0.00084 0.00523 0.00439 0.00171 D2 3.11607 0.00008 -0.00088 0.00235 0.00147 3.11754 D3 0.00920 -0.00011 0.00089 -0.00464 -0.00374 0.00545 D4 -3.11219 -0.00004 0.00026 -0.00180 -0.00154 -3.11373 D5 1.22553 0.00019 0.00273 0.00075 0.00348 1.22902 D6 -0.89282 0.00009 0.00253 -0.00037 0.00216 -0.89065 D7 -2.99184 -0.00010 0.00209 0.00039 0.00248 -2.98935 D8 0.00707 -0.00004 0.00032 -0.00146 -0.00114 0.00593 D9 3.08287 -0.00001 0.00039 -0.00010 0.00030 3.08317 D10 -0.00798 0.00001 -0.00028 0.00093 0.00064 -0.00733 D11 -3.14029 0.00002 0.00002 0.00019 0.00021 -3.14008 D12 -3.07670 -0.00003 -0.00038 -0.00062 -0.00100 -3.07770 D13 0.07416 -0.00003 -0.00008 -0.00136 -0.00144 0.07273 D14 -1.56881 -0.00008 0.00059 -0.00225 -0.00166 -1.57047 D15 2.57687 -0.00001 0.00066 -0.00177 -0.00111 2.57576 D16 0.52393 -0.00001 0.00065 -0.00172 -0.00107 0.52286 D17 1.49281 -0.00005 0.00071 -0.00063 0.00007 1.49288 D18 -0.64470 0.00002 0.00078 -0.00016 0.00062 -0.64408 D19 -2.69764 0.00001 0.00077 -0.00011 0.00067 -2.69697 D20 -0.00413 0.00006 -0.00027 0.00159 0.00132 -0.00281 D21 3.13168 -0.00001 0.00002 -0.00012 -0.00010 3.13158 D22 -0.00042 -0.00005 0.00011 -0.00108 -0.00096 -0.00138 D23 -3.13613 0.00002 -0.00018 0.00067 0.00049 -3.13564 D24 0.00499 0.00002 0.00010 0.00006 0.00016 0.00515 D25 3.13685 0.00002 -0.00021 0.00082 0.00061 3.13746 D26 -0.00464 -0.00013 0.00054 -0.00427 -0.00373 -0.00837 D27 -3.12303 -0.00006 0.00059 -0.00134 -0.00076 -3.12379 D28 0.01213 0.00004 0.00017 0.00057 0.00074 0.01287 D29 3.14091 0.00005 -0.00007 0.00140 0.00134 -3.14094 D30 0.94464 -0.00014 -0.00047 0.00356 0.00309 0.94773 D31 3.07017 0.00010 -0.00007 0.00491 0.00484 3.07500 D32 -1.09663 0.00018 0.00021 0.00385 0.00406 -1.09257 D33 3.06436 -0.00014 -0.00063 0.00333 0.00270 3.06706 D34 -1.09330 0.00009 -0.00023 0.00468 0.00444 -1.08886 D35 1.02309 0.00017 0.00005 0.00362 0.00367 1.02675 D36 -1.11270 -0.00022 -0.00057 0.00288 0.00231 -1.11039 D37 1.01283 0.00002 -0.00017 0.00422 0.00406 1.01688 D38 3.12921 0.00010 0.00012 0.00316 0.00328 3.13249 D39 -1.01806 0.00017 0.00511 0.00022 0.00533 -1.01274 D40 1.10331 0.00029 0.00540 0.00150 0.00690 1.11022 D41 -3.11494 0.00028 0.00502 0.00174 0.00677 -3.10817 D42 -3.13257 -0.00018 0.00476 -0.00107 0.00368 -3.12889 D43 -1.01120 -0.00006 0.00505 0.00021 0.00526 -1.00594 D44 1.05374 -0.00007 0.00467 0.00045 0.00512 1.05886 D45 1.04571 0.00004 0.00499 -0.00024 0.00476 1.05047 D46 -3.11609 0.00016 0.00529 0.00104 0.00633 -3.10976 D47 -1.05116 0.00015 0.00491 0.00129 0.00620 -1.04496 D48 -0.03018 0.00013 0.00706 0.00014 0.00720 -0.02298 D49 -3.13990 0.00020 0.00848 -0.00076 0.00771 -3.13219 D50 2.03909 0.00019 0.00680 0.00040 0.00721 2.04629 D51 -1.07064 0.00025 0.00822 -0.00050 0.00772 -1.06292 D52 -2.13215 0.00004 0.00676 -0.00003 0.00673 -2.12542 D53 1.04131 0.00011 0.00818 -0.00093 0.00724 1.04855 D54 1.01097 0.00026 -0.00006 0.00051 0.00045 1.01142 D55 3.10503 0.00025 -0.00008 0.00043 0.00035 3.10538 D56 -1.08489 0.00026 -0.00015 0.00072 0.00057 -1.08432 D57 -1.12046 -0.00030 -0.00058 -0.00171 -0.00229 -1.12275 D58 0.97360 -0.00031 -0.00060 -0.00179 -0.00239 0.97121 D59 3.06686 -0.00030 -0.00067 -0.00150 -0.00217 3.06469 D60 3.09407 0.00003 0.00009 -0.00120 -0.00111 3.09296 D61 -1.09505 0.00002 0.00006 -0.00128 -0.00121 -1.09626 D62 0.99821 0.00003 -0.00000 -0.00099 -0.00099 0.99721 D63 2.37885 0.00004 0.00060 -0.00458 -0.00398 2.37487 D64 -0.78785 -0.00004 0.00056 -0.00776 -0.00720 -0.79505 D65 -1.76550 0.00000 0.00105 -0.00377 -0.00272 -1.76822 D66 1.35099 -0.00008 0.00101 -0.00695 -0.00595 1.34504 D67 0.31569 -0.00007 0.00066 -0.00447 -0.00382 0.31188 D68 -2.85101 -0.00015 0.00061 -0.00765 -0.00704 -2.85805 D69 -0.01391 0.00007 -0.00080 0.00335 0.00255 -0.01136 D70 3.14152 0.00006 -0.00054 0.00245 0.00191 -3.13976 D71 3.10544 -0.00001 -0.00010 0.00022 0.00012 3.10556 D72 -0.02232 -0.00001 0.00016 -0.00068 -0.00053 -0.02284 D73 2.85452 0.00000 0.00028 -0.00012 0.00016 2.85467 D74 -0.28817 0.00000 0.00034 -0.00020 0.00014 -0.28803 D75 -0.30157 0.00001 0.00001 0.00082 0.00083 -0.30074 D76 2.83893 0.00001 0.00007 0.00075 0.00081 2.83974 D77 3.12908 -0.00000 0.00013 -0.00021 -0.00008 3.12899 D78 -0.03146 0.00001 0.00012 -0.00008 0.00004 -0.03142 D79 -0.01143 -0.00000 0.00008 -0.00014 -0.00006 -0.01149 D80 3.11122 0.00001 0.00007 -0.00001 0.00006 3.11128 D81 -3.13234 -0.00000 -0.00011 0.00011 0.00000 -3.13234 D82 0.00145 -0.00001 -0.00010 -0.00005 -0.00014 0.00131 D83 0.00817 -0.00000 -0.00005 0.00003 -0.00002 0.00815 D84 -3.14122 -0.00001 -0.00004 -0.00012 -0.00016 -3.14138 D85 0.00685 0.00000 -0.00005 0.00014 0.00009 0.00695 D86 3.13892 0.00001 -0.00003 0.00017 0.00013 3.13905 D87 -3.11598 -0.00001 -0.00004 0.00001 -0.00003 -3.11602 D88 0.01608 -0.00000 -0.00003 0.00003 0.00001 0.01609 D89 3.13848 0.00000 0.00002 -0.00001 0.00000 3.13848 D90 0.00105 -0.00000 0.00000 -0.00005 -0.00004 0.00101 D91 0.00636 0.00000 0.00000 -0.00004 -0.00004 0.00632 D92 -3.13107 -0.00000 -0.00001 -0.00007 -0.00008 -3.13115 D93 3.14151 -0.00001 0.00001 -0.00009 -0.00008 3.14143 D94 0.00325 0.00000 0.00000 0.00005 0.00005 0.00330 D95 -0.00425 -0.00000 0.00002 -0.00006 -0.00004 -0.00429 D96 3.14067 0.00001 0.00001 0.00008 0.00009 3.14077 D97 -0.00042 0.00000 0.00001 0.00006 0.00007 -0.00035 D98 -3.13416 0.00001 -0.00001 0.00022 0.00021 -3.13395 D99 3.13782 -0.00000 0.00001 -0.00007 -0.00006 3.13776 D100 0.00408 0.00000 -0.00000 0.00008 0.00008 0.00415 D101 -3.11056 0.00000 0.00038 -0.00047 -0.00009 -3.11065 D102 0.02599 0.00004 0.00083 -0.00058 0.00025 0.02624 D103 0.00063 -0.00006 -0.00097 0.00039 -0.00058 0.00005 D104 3.13718 -0.00002 -0.00052 0.00028 -0.00024 3.13694 D105 -0.02166 0.00012 0.00087 0.00033 0.00120 -0.02046 D106 3.10957 -0.00003 -0.00044 0.00025 -0.00019 3.10938 D107 -3.13242 0.00018 0.00224 -0.00055 0.00169 -3.13073 D108 -0.00119 0.00003 0.00093 -0.00063 0.00030 -0.00089 D109 3.14033 0.00002 0.00037 -0.00027 0.00009 3.14042 D110 0.00032 0.00004 0.00033 0.00018 0.00051 0.00083 D111 0.00379 -0.00002 -0.00008 -0.00016 -0.00024 0.00355 D112 -3.13622 0.00001 -0.00012 0.00030 0.00018 -3.13604 D113 -3.14076 0.00003 0.00037 -0.00008 0.00029 -3.14046 D114 0.00025 0.00000 -0.00014 0.00027 0.00013 0.00038 D115 -0.00075 0.00000 0.00041 -0.00053 -0.00013 -0.00088 D116 3.14025 -0.00002 -0.00010 -0.00019 -0.00028 3.13997 D117 0.00021 -0.00003 -0.00046 0.00030 -0.00017 0.00005 D118 3.14088 -0.00005 -0.00081 0.00043 -0.00039 3.14049 D119 -3.14078 0.00000 0.00005 -0.00006 -0.00001 -3.14079 D120 -0.00012 -0.00003 -0.00030 0.00007 -0.00022 -0.00035 D121 3.13213 -0.00014 -0.00151 0.00021 -0.00130 3.13083 D122 0.00077 0.00001 -0.00021 0.00029 0.00008 0.00085 D123 -0.00856 -0.00011 -0.00117 0.00008 -0.00109 -0.00964 D124 -3.13992 0.00003 0.00013 0.00016 0.00029 -3.13963 Item Value Threshold Converged? Maximum Force 0.000805 0.000002 NO RMS Force 0.000178 0.000001 NO Maximum Displacement 0.039693 0.000006 NO RMS Displacement 0.011002 0.000004 NO Predicted change in Energy=-1.834811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973089 7.916058 6.654106 2 9 0 -2.009665 10.809065 2.894615 3 9 0 2.346769 9.530749 -0.058666 4 8 0 1.103107 8.402685 4.437778 5 7 0 1.142278 11.161776 5.059188 6 7 0 2.191536 10.885611 5.859431 7 7 0 2.714892 12.540549 4.413543 8 7 0 -0.483959 7.361048 6.491685 9 7 0 3.722146 4.253917 12.046444 10 6 0 3.107352 11.736641 5.437138 11 6 0 1.472819 12.144333 4.202253 12 6 0 -0.081589 10.388801 5.139687 13 6 0 -0.046257 9.170498 4.182188 14 6 0 -1.334665 8.311347 4.366331 15 6 0 -1.318159 7.086417 3.441888 16 6 0 -1.466520 7.857237 5.797026 17 6 0 -2.202868 7.228211 8.025860 18 6 0 -0.879516 7.004920 7.766239 19 6 0 2.944596 4.722966 11.328036 20 6 0 0.106505 6.424703 8.695971 21 6 0 -0.148283 6.367942 10.072334 22 6 0 0.776736 5.807615 10.939124 23 6 0 1.979643 5.301984 10.432307 24 6 0 2.250563 5.361042 9.061073 25 6 0 1.315968 5.920423 8.202295 26 6 0 0.059726 9.665098 2.744695 27 6 0 1.172613 9.352787 1.964928 28 6 0 1.263400 9.844998 0.672121 29 6 0 0.286020 10.647272 0.106111 30 6 0 -0.828976 10.965173 0.875293 31 6 0 -0.919690 10.472502 2.166275 32 1 0 4.089185 11.783764 5.886340 33 1 0 0.785267 12.533756 3.463808 34 1 0 0.972244 7.971927 5.302177 35 1 0 -2.197563 8.937476 4.124818 36 1 0 -2.761616 7.010931 8.924013 37 1 0 -1.067776 6.779475 10.474510 38 1 0 0.578242 5.767014 12.004017 39 1 0 3.184866 4.967919 8.676608 40 1 0 1.515180 5.963535 7.137792 41 1 0 1.961732 8.733055 2.370544 42 1 0 0.399448 11.010880 -0.907977 43 1 0 -1.626918 11.588944 0.490091 44 1 0 -0.926981 11.038262 4.906532 45 1 0 -0.166800 10.047823 6.172986 46 1 0 -0.431793 6.481310 3.643638 47 1 0 -2.207953 6.475347 3.607848 48 1 0 -1.301554 7.397225 2.394920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840604 0.000000 3 F 8.716044 5.416131 0.000000 4 O 4.665222 4.226271 4.799711 0.000000 5 N 5.478567 3.839860 5.504859 2.828475 0.000000 6 N 6.010250 5.142576 6.073188 3.061160 1.348183 7 N 7.665453 5.256103 5.403245 4.440761 2.188832 8 N 2.555422 5.211095 7.458399 2.796842 4.375184 9 N 9.344236 12.632482 13.276682 9.053366 10.158543 10 C 7.283518 5.788669 5.970620 4.016339 2.082026 11 C 6.607268 3.952285 5.074450 3.767239 1.344995 12 C 4.094960 2.989055 5.801383 2.416782 1.449766 13 C 4.031172 2.863166 4.882744 1.405668 2.479302 14 C 2.841585 2.976603 5.883918 2.440529 3.839303 15 C 3.707485 3.825676 5.626751 2.930339 5.027719 16 C 1.734300 4.175198 7.185467 2.957711 4.274367 17 C 1.716998 6.260153 9.558265 5.018286 5.955173 18 C 2.539696 6.283428 8.832772 4.118640 5.356793 19 C 8.189044 11.519891 12.374536 8.025401 9.165429 20 C 3.984627 7.573410 9.555625 4.799775 6.061261 21 C 4.696858 8.643377 10.902559 6.119999 7.055355 22 C 6.071911 9.873837 11.716574 7.007740 7.960799 23 C 6.755571 10.151813 11.317143 6.805662 7.994295 24 C 6.293499 9.265835 10.028228 5.651823 7.133856 25 C 4.977495 7.945447 9.074165 4.514258 6.114006 26 C 5.247915 2.369286 3.620421 2.355602 2.961223 27 C 6.421793 3.621043 2.346326 2.650002 3.584384 28 C 7.579762 4.072083 1.344057 4.035608 4.582022 29 C 7.807532 3.615536 2.349567 4.946629 5.052807 30 C 6.876700 2.344367 3.607659 4.794850 4.629197 31 C 5.558101 1.353441 4.062882 3.679072 3.618806 32 H 8.088530 6.862684 6.592055 4.737794 3.123349 33 H 6.754730 3.333195 4.885095 4.256217 2.134250 34 H 4.170910 4.768384 5.749598 0.974609 3.203607 35 H 2.835849 2.247564 6.205196 3.358328 4.120084 36 H 2.452845 7.165534 10.636427 6.082710 6.885258 37 H 4.417864 8.635946 11.409488 6.617378 7.308531 38 H 6.771402 10.728502 12.759377 8.029335 8.812051 39 H 7.120565 9.722838 9.890745 5.839437 7.458000 40 H 4.918420 7.342223 8.074996 3.661876 5.610826 41 H 6.585503 4.511814 2.585658 2.262706 3.714701 42 H 8.839516 4.506025 2.589243 5.989567 6.015116 43 H 7.300504 2.556647 4.508602 5.761034 5.359810 44 H 4.121739 2.296202 6.135407 3.359651 2.078555 45 H 3.556847 3.837102 6.739352 2.707414 2.048200 46 H 4.192805 4.666924 5.543152 2.584232 5.136949 47 H 3.455542 4.396491 6.597295 3.920017 5.940796 48 H 4.604768 3.520195 4.886949 3.311588 5.219434 6 7 8 9 10 6 N 0.000000 7 N 2.259051 0.000000 8 N 4.469963 6.432616 0.000000 9 N 9.197895 11.311233 7.628953 0.000000 10 C 1.319584 1.359426 5.758073 10.002602 0.000000 11 C 2.201629 1.320749 5.652459 11.351188 2.088744 12 C 2.435559 3.602445 3.340223 9.990420 3.474837 13 C 3.280621 4.362879 2.966390 10.011002 4.255026 14 C 4.614139 5.855535 2.478689 10.050782 5.710585 15 C 5.709321 6.852530 3.173731 10.366586 6.722406 16 C 4.749349 6.428969 1.301607 8.886023 6.008294 17 C 6.113982 8.090372 2.307809 7.753535 7.431410 18 C 5.303493 7.402940 1.381224 6.860282 6.611279 19 C 8.273508 10.439232 6.488818 1.157886 9.160830 20 C 5.682695 7.908631 2.466631 5.386171 6.916774 21 C 6.605501 8.849902 3.730950 4.831814 7.804303 22 C 7.320587 9.574553 4.876702 3.509355 8.417659 23 C 7.220318 9.442612 5.083068 2.596189 8.223639 24 C 6.385520 8.565071 4.251986 3.507666 7.383444 25 C 5.559562 7.754849 2.870771 4.831606 6.684575 26 C 3.966843 4.254782 4.432175 11.367354 4.563832 27 C 4.307541 4.305365 5.215629 11.581691 4.634891 28 C 5.371452 4.834362 6.564343 12.910493 5.448289 29 C 6.065351 5.295081 7.222720 13.973314 6.129150 30 C 5.828503 5.249764 6.682261 13.803922 6.074559 31 C 4.846626 4.747338 5.346043 12.563247 5.339818 32 H 2.099637 2.151868 6.390658 9.735512 1.080740 33 H 3.230013 2.150697 6.126653 12.281801 3.149842 34 H 3.207298 4.969788 1.977026 8.177451 4.330124 35 H 5.105712 6.098992 3.320184 10.942159 6.140002 36 H 6.995607 8.995173 3.350599 7.706482 8.302735 37 H 6.984442 9.177901 4.067182 5.638508 8.208551 38 H 8.158351 10.395256 5.835668 3.489325 9.228041 39 H 6.628897 8.702834 4.895021 3.486296 7.504384 40 H 5.130156 7.219276 2.523302 5.646978 6.225431 41 H 4.105928 4.386127 4.984738 10.806701 4.442744 42 H 7.001792 6.001646 8.297993 14.983788 6.936855 43 H 6.626090 5.928772 7.429710 14.695727 6.848971 44 H 3.264424 3.970282 4.028756 10.891283 4.128573 45 H 2.522291 4.196840 2.724137 9.120897 3.756813 46 H 5.584752 6.870862 2.981281 9.634503 6.584883 47 H 6.623863 7.853039 3.474642 10.550390 7.699350 48 H 6.031033 6.830846 4.177709 11.325629 6.893771 11 12 13 14 15 11 C 0.000000 12 C 2.525244 0.000000 13 C 3.339415 1.549940 0.000000 14 C 4.754016 2.546388 1.559501 0.000000 15 C 5.826682 3.913740 2.551307 1.534705 0.000000 16 C 5.437113 2.959551 2.519822 1.506814 2.482508 17 C 7.231797 4.776939 4.816354 3.913964 4.670718 18 C 6.681993 4.357306 4.269598 3.670598 4.347304 19 C 10.393247 8.919369 8.932462 8.924903 9.270831 20 C 7.400978 5.328847 5.285543 4.937832 5.483878 21 C 8.393600 6.364179 6.523692 6.143517 6.771088 22 C 9.274910 7.440260 7.592265 7.343590 7.888756 23 C 9.267587 7.624710 7.624543 7.539030 7.932569 24 C 8.380098 6.789297 6.602337 6.602936 6.876622 25 C 7.400134 5.594563 5.346018 5.239943 5.564139 26 C 3.204358 2.505933 1.523892 2.531140 3.005702 27 C 3.590052 3.567273 2.536753 3.624607 3.677198 28 C 4.218131 4.697218 3.806668 4.769613 4.684637 29 C 4.519741 5.053595 4.348065 5.121780 5.136194 30 C 4.213945 4.367590 3.843053 4.414279 4.676693 31 C 3.558697 3.090404 2.553821 3.111758 3.640266 32 H 3.132336 4.460803 5.180268 6.617119 7.568340 33 H 1.081517 2.856718 3.538221 4.810135 5.839382 34 H 4.343890 2.641637 1.930879 2.512538 3.080705 35 H 4.874589 2.759284 2.164649 1.093141 2.160131 36 H 8.159489 5.737044 5.875526 4.949721 5.669475 37 H 8.635828 6.516145 6.808364 6.302993 7.043769 38 H 10.116224 8.301525 8.553053 8.274485 8.868326 39 H 8.628550 7.250207 6.949938 7.084008 7.222711 40 H 6.842620 5.111269 4.632309 4.616799 4.790446 41 H 3.902693 3.819006 2.739604 3.876498 3.823203 42 H 5.343341 6.098575 5.430971 6.173569 6.105155 43 H 4.867953 5.044514 4.688171 5.084613 5.392698 44 H 2.734673 1.091260 2.188353 2.809642 4.232644 45 H 3.311719 1.091436 2.178878 2.764645 4.189803 46 H 6.000785 4.198725 2.769549 2.164832 1.092017 47 H 6.785190 4.709891 3.502375 2.169983 1.092100 48 H 5.787800 4.239291 2.813289 2.173287 1.092255 16 17 18 19 20 16 C 0.000000 17 C 2.430141 0.000000 18 C 2.224594 1.366938 0.000000 19 C 7.737808 6.608858 5.702416 0.000000 20 C 3.595893 2.535325 1.474209 4.228290 0.000000 21 C 4.715296 3.024804 2.501703 3.721375 1.400898 22 C 5.972799 4.402640 3.774111 2.455063 2.421104 23 C 6.315947 5.195646 4.264118 1.438307 2.789983 24 C 5.540911 4.938727 3.765146 2.455187 2.421086 25 C 4.156779 3.758143 2.487254 3.722444 1.400292 26 C 3.861931 6.240870 5.759742 10.316050 6.776433 27 C 4.887399 7.255521 6.586268 10.594478 7.417359 28 C 6.137451 8.540495 7.936286 11.941949 8.798807 29 C 6.575880 8.978138 8.561703 12.965223 9.573297 30 C 5.855696 8.184318 7.948037 12.746169 9.091424 31 C 4.507880 6.819582 6.586754 11.485980 7.750786 32 H 6.803782 8.057328 7.145583 8.987602 7.243984 33 H 5.690719 7.608553 7.200725 11.292352 8.071975 34 H 2.491104 4.248870 3.230437 7.124387 3.829001 35 H 2.120759 4.259078 4.328044 9.802563 5.702473 36 H 3.488775 1.079856 2.209700 6.601133 2.936287 37 H 4.816579 2.735998 2.724152 4.588776 2.160556 38 H 6.861256 5.069063 4.649326 2.673315 3.405621 39 H 6.186724 5.878781 4.636524 2.673537 3.405716 40 H 3.778134 4.026406 2.685889 4.597868 2.150573 41 H 4.925520 7.182691 6.338191 9.863240 6.984368 42 H 7.640966 10.044604 9.639787 13.990556 10.646815 43 H 6.489601 8.725567 8.632161 13.619891 9.849396 44 H 3.347088 5.086707 4.944494 9.803457 6.059114 45 H 2.574740 3.940676 3.507945 8.037999 4.423478 46 H 2.756976 4.785231 4.179769 8.575649 5.081244 47 H 2.692924 4.481702 4.397432 9.445681 5.590016 48 H 3.437026 5.705122 5.402137 10.246073 6.529294 21 22 23 24 25 21 C 0.000000 22 C 1.385984 0.000000 23 C 2.407056 1.399826 0.000000 24 C 2.791229 2.428717 1.398987 0.000000 25 C 2.416889 2.791726 2.407464 1.387038 0.000000 26 C 8.037960 9.085315 9.045564 7.951182 6.736923 27 C 8.739800 9.657182 9.421083 8.212873 7.120844 28 C 10.121600 11.043037 10.789495 9.563204 8.491677 29 C 10.854810 11.875069 11.750352 10.582769 9.431441 30 C 10.304535 11.421883 11.458471 10.387340 9.150696 31 C 8.941379 10.079778 10.171906 9.149632 7.883725 32 H 8.050454 8.498076 8.193256 7.396676 6.887172 33 H 9.086330 10.055914 10.113606 9.215437 8.152979 34 H 5.155847 6.041329 5.870407 4.751854 3.568964 35 H 6.795220 8.067048 8.393466 7.546080 6.170359 36 H 2.926018 4.246007 5.260702 5.278527 4.282146 37 H 1.084699 2.136025 3.386965 3.875710 3.403406 38 H 2.149500 1.083995 2.156490 3.409162 3.875676 39 H 3.875306 3.409275 2.155606 1.084104 2.150585 40 H 3.397381 3.875531 3.392227 2.145413 1.083841 41 H 8.328476 9.131429 8.761540 7.497805 6.506707 42 H 11.934158 12.944889 12.794161 11.607294 10.476155 43 H 11.012021 12.181281 12.303691 11.281992 10.013531 44 H 7.007409 8.164220 8.478652 7.719314 6.487307 45 H 5.361604 6.448698 6.728449 6.012538 4.832404 46 H 6.435944 7.425533 7.300128 6.148060 4.914328 47 H 6.785526 7.943667 8.092341 7.131459 5.816778 48 H 7.831485 8.935859 8.930615 7.823118 6.538958 26 27 28 29 30 26 C 0.000000 27 C 1.394307 0.000000 28 C 2.403488 1.386313 0.000000 29 C 2.824535 2.432475 1.385382 0.000000 30 C 2.444309 2.791675 2.382038 1.391372 0.000000 31 C 1.394893 2.381602 2.718848 2.393440 1.384770 32 H 5.531294 5.458344 6.239547 7.011899 7.068874 33 H 3.045115 3.537688 3.905322 3.883580 3.430253 34 H 3.200036 3.617202 5.003057 5.884511 5.639256 35 H 2.743998 4.024387 4.972220 5.024100 4.067431 36 H 7.293047 8.330144 9.608663 10.013313 9.173495 37 H 8.327552 9.168112 10.531792 11.148826 10.474830 38 H 10.059770 10.676814 12.062805 12.863222 12.363236 39 H 8.186427 8.265766 9.568163 10.682312 10.627253 40 H 5.926147 6.193780 7.545465 8.537726 8.350469 41 H 2.150889 1.082267 2.146794 3.405862 3.873781 42 H 3.907500 3.405971 2.145322 1.083260 2.165910 43 H 3.410160 3.874650 3.380595 2.166453 1.083597 44 H 2.744577 3.987750 4.914456 4.966717 4.033092 45 H 3.457017 4.470442 5.687365 6.113211 5.417153 46 H 3.344577 3.692907 4.797706 5.512221 5.284554 47 H 4.007732 4.733611 5.658916 5.990578 5.433873 48 H 2.668085 3.182863 3.941906 4.280402 3.906770 31 32 33 34 35 31 C 0.000000 32 H 6.375509 0.000000 33 H 2.973085 4.164976 0.000000 34 H 4.434655 4.958494 4.921874 0.000000 35 H 2.797347 7.122325 4.718838 3.516552 0.000000 36 H 7.812950 8.884867 8.537904 5.289888 5.202116 37 H 9.093248 8.525753 9.257185 5.686533 6.800881 38 H 11.007569 9.271136 10.898019 7.066225 8.935251 39 H 9.462148 7.420184 9.495960 5.030561 8.089915 40 H 7.139702 6.485885 7.562984 2.774509 5.630879 41 H 3.371942 5.117979 4.126091 3.186357 4.518739 42 H 3.388363 7.770088 4.645483 6.937532 6.030961 43 H 2.134528 7.863288 3.943893 6.557029 4.535102 44 H 2.798061 5.165047 2.692535 3.628498 2.576578 45 H 4.098893 4.605330 3.798149 2.522911 3.090608 46 H 4.283720 7.320175 6.176218 2.635149 3.063043 47 H 4.440158 8.545453 6.759026 3.901814 2.515839 48 H 3.107318 7.777648 5.646352 3.735316 2.483496 36 37 38 39 40 36 H 0.000000 37 H 2.307966 0.000000 38 H 4.710457 2.464517 0.000000 39 H 6.292515 4.959753 4.301707 0.000000 40 H 4.751694 4.297803 4.959498 2.479327 0.000000 41 H 8.259763 8.869536 10.174244 7.445721 5.531393 42 H 11.075195 12.231867 13.937349 11.667914 9.563208 43 H 9.663166 11.096498 13.089236 11.576282 9.257966 44 H 5.977076 7.011382 8.968057 8.244381 6.057683 45 H 4.850148 5.476949 7.271956 6.580822 4.521208 46 H 5.795769 6.866892 8.451410 6.379762 4.033349 47 H 5.371685 6.967320 8.874698 7.552957 5.155984 48 H 6.701497 8.106544 9.926025 8.092534 5.699499 41 42 43 44 45 41 H 0.000000 42 H 4.286948 0.000000 43 H 4.956876 2.528816 0.000000 44 H 4.482173 5.963948 4.505342 0.000000 45 H 4.551684 7.168553 6.066489 1.778412 0.000000 46 H 3.524214 6.474964 6.120548 4.754568 4.380393 47 H 4.900453 6.911026 6.017216 4.914027 4.848590 48 H 3.526198 5.182764 4.615707 4.439105 4.752591 46 47 48 46 H 0.000000 47 H 1.776531 0.000000 48 H 1.776142 1.772742 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356772 0.0723934 0.0650308 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9552567477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.009972 0.002035 -0.001812 Rot= 1.000000 -0.000041 -0.000103 0.000220 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2252 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2581 450. Error on total polarization charges = 0.01072 SCF Done: E(RM062X) = -1794.88292632 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000072688 0.000146505 0.000135682 2 9 0.000020376 0.000034172 0.000000963 3 9 -0.000044303 0.000017126 0.000040333 4 8 -0.000016087 0.000026480 0.000066759 5 7 0.000043141 -0.000063539 0.000039795 6 7 0.000000758 0.000010997 -0.000098225 7 7 -0.000051371 -0.000026232 -0.000014201 8 7 0.000171966 0.000000815 -0.000063369 9 7 0.000046700 0.000062737 0.000162106 10 6 0.000084248 0.000025288 0.000125625 11 6 0.000036585 0.000100615 -0.000086150 12 6 -0.000063137 0.000189839 0.000052438 13 6 0.000137698 -0.000141062 0.000086378 14 6 -0.000122832 -0.000060708 0.000002639 15 6 0.000011247 0.000005596 -0.000047636 16 6 -0.000119180 -0.000089074 -0.000028678 17 6 -0.000072056 -0.000116911 0.000008381 18 6 -0.000038300 0.000130303 -0.000030846 19 6 -0.000074379 -0.000124221 -0.000339359 20 6 -0.000064628 0.000035408 -0.000013573 21 6 -0.000050640 0.000001355 0.000170255 22 6 -0.000147984 0.000073958 0.000054294 23 6 0.000049773 0.000055438 0.000120610 24 6 0.000065510 -0.000003069 -0.000111802 25 6 0.000154323 -0.000070701 -0.000044190 26 6 -0.000000951 0.000011435 -0.000011185 27 6 -0.000034320 0.000015815 0.000015048 28 6 0.000141753 -0.000049895 -0.000122038 29 6 -0.000088706 0.000049580 0.000077215 30 6 -0.000009038 0.000022934 -0.000020952 31 6 -0.000002594 -0.000078230 -0.000070797 32 1 0.000003250 -0.000006494 0.000012588 33 1 -0.000019565 -0.000021306 0.000010467 34 1 -0.000051509 0.000023517 -0.000088089 35 1 0.000032173 -0.000102536 0.000001881 36 1 -0.000023790 -0.000028675 0.000011720 37 1 0.000012019 -0.000022467 0.000014875 38 1 -0.000036720 0.000012993 0.000010444 39 1 0.000023202 -0.000001029 -0.000037880 40 1 0.000023855 -0.000014354 0.000010322 41 1 -0.000006276 -0.000011573 0.000010249 42 1 0.000008439 0.000002003 -0.000016560 43 1 0.000001630 0.000000715 0.000000082 44 1 -0.000014309 -0.000051812 0.000072647 45 1 -0.000039217 -0.000009293 -0.000039668 46 1 0.000005051 -0.000003512 0.000010630 47 1 0.000043609 0.000035795 -0.000004791 48 1 0.000001897 0.000005271 -0.000034439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339359 RMS 0.000071834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240159 RMS 0.000047129 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= -1.66D-05 DEPred=-1.83D-05 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 7.1352D-01 9.9952D-02 Trust test= 9.05D-01 RLast= 3.33D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00297 0.00457 0.00733 0.00884 Eigenvalues --- 0.01099 0.01105 0.01249 0.01488 0.01544 Eigenvalues --- 0.01635 0.01712 0.01793 0.01844 0.01925 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02185 Eigenvalues --- 0.02186 0.02195 0.02207 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02251 0.02257 Eigenvalues --- 0.02265 0.02269 0.02360 0.02443 0.02462 Eigenvalues --- 0.02530 0.02760 0.03246 0.04440 0.04669 Eigenvalues --- 0.04964 0.05398 0.05462 0.05594 0.05658 Eigenvalues --- 0.05861 0.07008 0.07891 0.09390 0.12677 Eigenvalues --- 0.15668 0.15950 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16061 0.16299 0.17564 Eigenvalues --- 0.18494 0.19195 0.20524 0.22006 0.22047 Eigenvalues --- 0.22392 0.22875 0.23390 0.23544 0.23724 Eigenvalues --- 0.24135 0.24165 0.24562 0.24891 0.24993 Eigenvalues --- 0.24997 0.24999 0.25049 0.25169 0.25709 Eigenvalues --- 0.26820 0.28347 0.29022 0.29350 0.30226 Eigenvalues --- 0.30722 0.32305 0.33247 0.34498 0.34536 Eigenvalues --- 0.34568 0.34645 0.34755 0.34969 0.35260 Eigenvalues --- 0.35379 0.35493 0.35497 0.35530 0.35549 Eigenvalues --- 0.35604 0.35713 0.35781 0.36043 0.36183 Eigenvalues --- 0.38158 0.38992 0.39876 0.41900 0.42548 Eigenvalues --- 0.43135 0.43221 0.44237 0.45769 0.46687 Eigenvalues --- 0.46729 0.46770 0.46883 0.47047 0.47339 Eigenvalues --- 0.47778 0.48091 0.48380 0.50026 0.52492 Eigenvalues --- 0.52847 0.53721 0.54172 0.56295 0.59916 Eigenvalues --- 0.64282 0.64937 1.29620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.14235889D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12587 -0.01876 0.17310 -0.12230 -0.07219 RFO-DIIS coefs: -0.08595 0.00022 Iteration 1 RMS(Cart)= 0.00461626 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00001299 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 3.27735 0.00005 -0.00039 0.00029 -0.00010 3.27725 R2 3.24466 -0.00004 0.00023 -0.00020 0.00003 3.24468 R3 2.55763 -0.00001 0.00023 -0.00008 0.00016 2.55779 R4 2.53990 -0.00006 -0.00029 -0.00005 -0.00034 2.53956 R5 2.65633 -0.00009 -0.00024 -0.00025 -0.00049 2.65584 R6 1.84174 -0.00008 0.00014 -0.00022 -0.00008 1.84166 R7 2.54770 0.00001 -0.00041 0.00041 0.00000 2.54770 R8 2.54167 0.00007 0.00032 -0.00015 0.00018 2.54185 R9 2.73966 0.00010 -0.00055 0.00041 -0.00013 2.73953 R10 2.49365 -0.00000 0.00003 0.00002 0.00004 2.49369 R11 2.56894 0.00006 -0.00016 0.00011 -0.00005 2.56889 R12 2.49585 0.00002 -0.00061 0.00052 -0.00009 2.49576 R13 2.45968 0.00003 -0.00000 0.00004 0.00004 2.45972 R14 2.61013 0.00004 -0.00022 0.00020 -0.00001 2.61012 R15 2.18809 0.00011 -0.00014 0.00012 -0.00002 2.18807 R16 2.04230 0.00001 -0.00014 0.00017 0.00003 2.04233 R17 2.04377 -0.00000 0.00000 0.00001 0.00001 2.04378 R18 2.92896 0.00015 -0.00048 0.00073 0.00025 2.92921 R19 2.06218 -0.00004 0.00028 -0.00024 0.00004 2.06222 R20 2.06252 -0.00003 0.00018 -0.00014 0.00004 2.06255 R21 2.94703 0.00007 -0.00007 0.00030 0.00023 2.94726 R22 2.87974 0.00010 -0.00030 0.00053 0.00024 2.87998 R23 2.90017 0.00001 0.00006 -0.00003 0.00004 2.90021 R24 2.84747 0.00002 -0.00022 0.00032 0.00010 2.84757 R25 2.06574 -0.00008 0.00015 -0.00024 -0.00009 2.06565 R26 2.06361 0.00001 0.00000 0.00002 0.00002 2.06364 R27 2.06377 -0.00006 0.00015 -0.00022 -0.00007 2.06370 R28 2.06406 0.00003 -0.00009 0.00015 0.00006 2.06412 R29 2.58314 0.00003 -0.00001 0.00002 0.00002 2.58315 R30 2.04063 0.00003 -0.00011 0.00013 0.00003 2.04066 R31 2.78585 -0.00001 0.00002 -0.00008 -0.00005 2.78580 R32 2.71801 -0.00011 0.00029 -0.00037 -0.00008 2.71792 R33 2.64731 0.00014 -0.00034 0.00044 0.00009 2.64741 R34 2.64617 0.00017 -0.00044 0.00057 0.00013 2.64630 R35 2.61913 -0.00008 0.00010 -0.00025 -0.00016 2.61897 R36 2.04978 -0.00001 0.00006 -0.00004 0.00002 2.04980 R37 2.64529 0.00019 -0.00038 0.00058 0.00020 2.64549 R38 2.04845 0.00002 -0.00002 0.00007 0.00005 2.04850 R39 2.64370 0.00009 -0.00026 0.00031 0.00006 2.64376 R40 2.62112 -0.00009 0.00016 -0.00029 -0.00014 2.62098 R41 2.04866 0.00003 -0.00006 0.00013 0.00007 2.04873 R42 2.04816 -0.00001 0.00002 -0.00002 0.00000 2.04816 R43 2.63486 0.00001 -0.00019 0.00013 -0.00006 2.63480 R44 2.63597 0.00002 0.00006 -0.00000 0.00005 2.63602 R45 2.61975 0.00006 -0.00003 0.00019 0.00016 2.61991 R46 2.04519 0.00001 0.00001 -0.00002 -0.00001 2.04518 R47 2.61799 0.00006 -0.00013 0.00018 0.00005 2.61804 R48 2.62931 -0.00004 0.00013 -0.00012 0.00001 2.62932 R49 2.04707 0.00002 -0.00006 0.00007 0.00001 2.04708 R50 2.61684 -0.00001 -0.00009 -0.00000 -0.00009 2.61674 R51 2.04770 -0.00000 0.00002 -0.00001 0.00002 2.04772 A1 1.56235 0.00004 -0.00016 0.00034 0.00018 1.56253 A2 1.86805 -0.00009 0.00110 -0.00136 -0.00026 1.86780 A3 1.91406 -0.00003 0.00051 -0.00081 -0.00031 1.91375 A4 2.11161 -0.00001 -0.00001 0.00048 0.00046 2.11207 A5 2.25536 0.00004 -0.00040 0.00036 -0.00005 2.25532 A6 1.79064 0.00008 -0.00117 0.00170 0.00053 1.79117 A7 1.78703 0.00005 -0.00084 0.00130 0.00046 1.78749 A8 1.95474 -0.00008 0.00033 -0.00033 0.00000 1.95474 A9 2.00643 -0.00007 0.00130 -0.00189 -0.00059 2.00584 A10 2.12423 0.00002 -0.00069 0.00093 0.00023 2.12446 A11 2.15251 0.00005 -0.00061 0.00097 0.00036 2.15286 A12 1.92660 -0.00002 0.00020 -0.00030 -0.00009 1.92651 A13 2.14341 -0.00002 0.00033 -0.00035 -0.00002 2.14339 A14 2.21314 0.00004 -0.00052 0.00065 0.00012 2.21326 A15 1.94502 -0.00001 0.00040 -0.00022 0.00018 1.94519 A16 1.90160 0.00004 -0.00038 0.00072 0.00034 1.90194 A17 1.85985 0.00001 -0.00026 0.00034 0.00008 1.85993 A18 1.93208 0.00002 -0.00025 0.00021 -0.00004 1.93204 A19 1.91885 -0.00003 -0.00009 -0.00028 -0.00037 1.91849 A20 1.90469 -0.00003 0.00058 -0.00078 -0.00020 1.90449 A21 1.91311 -0.00001 -0.00012 0.00013 0.00000 1.91311 A22 1.93172 -0.00003 0.00065 -0.00044 0.00021 1.93193 A23 1.86705 0.00001 -0.00039 0.00027 -0.00012 1.86693 A24 1.91905 0.00002 0.00011 0.00006 0.00017 1.91922 A25 1.90626 0.00001 -0.00008 0.00021 0.00013 1.90639 A26 1.92586 -0.00001 -0.00019 -0.00021 -0.00040 1.92546 A27 1.93875 -0.00005 0.00020 -0.00056 -0.00037 1.93838 A28 1.92883 -0.00010 0.00042 -0.00027 0.00015 1.92898 A29 1.88653 0.00007 -0.00035 0.00022 -0.00013 1.88640 A30 1.90957 0.00013 -0.00065 0.00086 0.00021 1.90978 A31 1.90983 -0.00004 0.00034 -0.00036 -0.00002 1.90981 A32 1.88948 -0.00001 0.00005 0.00011 0.00017 1.88965 A33 1.91741 -0.00001 -0.00021 -0.00012 -0.00033 1.91708 A34 1.92442 -0.00001 0.00032 -0.00017 0.00015 1.92456 A35 1.92882 0.00001 0.00003 0.00013 0.00016 1.92898 A36 1.89990 0.00001 -0.00005 0.00004 -0.00001 1.89989 A37 1.89909 0.00000 -0.00023 0.00013 -0.00010 1.89899 A38 1.89364 0.00000 0.00015 -0.00001 0.00014 1.89378 A39 1.98771 0.00001 0.00002 -0.00013 -0.00011 1.98760 A40 2.13533 0.00012 0.00045 0.00034 0.00078 2.13611 A41 2.15984 -0.00013 -0.00046 -0.00014 -0.00061 2.15923 A42 1.92622 -0.00006 0.00025 -0.00048 -0.00024 1.92598 A43 2.10946 0.00002 -0.00012 0.00023 0.00011 2.10957 A44 2.24725 0.00003 -0.00012 0.00027 0.00015 2.24740 A45 1.99368 0.00009 -0.00043 0.00059 0.00015 1.99384 A46 2.08506 -0.00005 0.00018 -0.00030 -0.00012 2.08494 A47 2.20437 -0.00004 0.00025 -0.00030 -0.00005 2.20432 A48 2.11055 -0.00001 0.00011 -0.00015 -0.00004 2.11051 A49 2.09104 -0.00005 0.00016 -0.00024 -0.00008 2.09096 A50 2.08160 0.00006 -0.00027 0.00039 0.00012 2.08171 A51 2.10533 -0.00005 0.00019 -0.00028 -0.00009 2.10524 A52 2.09796 0.00005 -0.00031 0.00038 0.00007 2.09803 A53 2.07975 0.00000 0.00011 -0.00009 0.00002 2.07977 A54 2.08647 -0.00003 0.00024 -0.00023 0.00001 2.08649 A55 2.10285 -0.00002 0.00025 -0.00026 -0.00001 2.10285 A56 2.09382 0.00006 -0.00050 0.00049 -0.00001 2.09381 A57 2.09030 0.00001 0.00022 -0.00011 0.00011 2.09042 A58 2.09149 -0.00010 0.00034 -0.00047 -0.00013 2.09136 A59 2.10138 0.00009 -0.00056 0.00058 0.00002 2.10140 A60 2.08679 -0.00006 0.00042 -0.00041 0.00001 2.08680 A61 2.09346 0.00006 -0.00051 0.00050 -0.00000 2.09346 A62 2.10293 0.00000 0.00009 -0.00009 -0.00000 2.10292 A63 2.10474 -0.00001 -0.00001 -0.00005 -0.00007 2.10468 A64 2.08368 0.00003 -0.00023 0.00032 0.00009 2.08377 A65 2.09473 -0.00003 0.00025 -0.00027 -0.00003 2.09471 A66 2.10639 0.00001 -0.00041 0.00036 -0.00005 2.10634 A67 2.12963 0.00003 0.00016 -0.00008 0.00007 2.12970 A68 2.04674 -0.00003 0.00022 -0.00024 -0.00002 2.04672 A69 2.08779 0.00003 -0.00009 0.00017 0.00008 2.08787 A70 2.09513 -0.00003 -0.00008 -0.00016 -0.00024 2.09489 A71 2.10025 0.00000 0.00017 -0.00001 0.00016 2.10041 A72 2.06783 0.00002 0.00008 0.00006 0.00014 2.06797 A73 2.07364 0.00003 -0.00011 0.00014 0.00004 2.07367 A74 2.14172 -0.00005 0.00003 -0.00021 -0.00017 2.14154 A75 2.06214 0.00003 -0.00002 0.00013 0.00011 2.06225 A76 2.09784 -0.00002 -0.00006 -0.00011 -0.00018 2.09766 A77 2.12321 -0.00001 0.00009 -0.00002 0.00007 2.12327 A78 2.07898 -0.00001 0.00007 -0.00010 -0.00003 2.07895 A79 2.12365 0.00000 0.00009 0.00002 0.00010 2.12375 A80 2.08056 0.00001 -0.00016 0.00008 -0.00008 2.08049 A81 2.07859 -0.00001 0.00023 -0.00019 0.00004 2.07863 A82 2.05553 -0.00003 -0.00002 -0.00006 -0.00008 2.05545 A83 2.14900 0.00004 -0.00022 0.00025 0.00003 2.14903 A84 3.14424 -0.00024 0.00094 -0.01073 -0.00979 3.13445 A85 3.14441 -0.00017 -0.00057 -0.00562 -0.00619 3.13822 D1 0.00171 -0.00008 -0.00049 -0.00169 -0.00218 -0.00047 D2 3.11754 -0.00003 -0.00116 0.00122 0.00006 3.11760 D3 0.00545 0.00008 0.00045 0.00181 0.00226 0.00771 D4 -3.11373 0.00003 0.00032 0.00084 0.00116 -3.11257 D5 1.22902 0.00002 0.00384 -0.00013 0.00371 1.23272 D6 -0.89065 0.00002 0.00336 -0.00000 0.00336 -0.88729 D7 -2.98935 0.00004 0.00346 0.00034 0.00380 -2.98556 D8 0.00593 0.00003 0.00017 0.00013 0.00031 0.00623 D9 3.08317 0.00004 0.00139 0.00052 0.00191 3.08509 D10 -0.00733 -0.00001 -0.00017 0.00005 -0.00012 -0.00746 D11 -3.14008 -0.00001 -0.00092 0.00027 -0.00065 -3.14073 D12 -3.07770 -0.00002 -0.00155 -0.00038 -0.00193 -3.07963 D13 0.07273 -0.00001 -0.00229 -0.00016 -0.00245 0.07028 D14 -1.57047 0.00002 0.00014 -0.00071 -0.00058 -1.57105 D15 2.57576 -0.00002 0.00045 -0.00133 -0.00088 2.57488 D16 0.52286 -0.00001 0.00010 -0.00097 -0.00087 0.52200 D17 1.49288 0.00003 0.00167 -0.00029 0.00138 1.49426 D18 -0.64408 -0.00001 0.00197 -0.00090 0.00107 -0.64301 D19 -2.69697 -0.00001 0.00163 -0.00055 0.00108 -2.69589 D20 -0.00281 -0.00003 -0.00013 -0.00027 -0.00040 -0.00321 D21 3.13158 -0.00000 0.00013 -0.00018 -0.00005 3.13153 D22 -0.00138 0.00002 0.00004 0.00029 0.00033 -0.00106 D23 -3.13564 -0.00001 -0.00023 0.00020 -0.00003 -3.13567 D24 0.00515 -0.00000 0.00008 -0.00019 -0.00011 0.00504 D25 3.13746 -0.00001 0.00087 -0.00042 0.00044 3.13791 D26 -0.00837 0.00006 0.00039 0.00107 0.00146 -0.00691 D27 -3.12379 -0.00000 0.00106 -0.00190 -0.00084 -3.12463 D28 0.01287 0.00001 -0.00003 0.00039 0.00036 0.01323 D29 -3.14094 -0.00001 -0.00011 -0.00041 -0.00052 -3.14145 D30 0.94773 -0.00001 -0.00357 0.00160 -0.00197 0.94576 D31 3.07500 -0.00004 -0.00276 0.00117 -0.00160 3.07341 D32 -1.09257 -0.00003 -0.00298 0.00108 -0.00190 -1.09447 D33 3.06706 0.00004 -0.00395 0.00251 -0.00144 3.06562 D34 -1.08886 0.00002 -0.00315 0.00208 -0.00107 -1.08992 D35 1.02675 0.00002 -0.00337 0.00199 -0.00137 1.02538 D36 -1.11039 -0.00000 -0.00344 0.00149 -0.00195 -1.11234 D37 1.01688 -0.00003 -0.00264 0.00106 -0.00158 1.01531 D38 3.13249 -0.00002 -0.00286 0.00098 -0.00188 3.13061 D39 -1.01274 -0.00003 0.00184 -0.00097 0.00087 -1.01187 D40 1.11022 0.00002 0.00143 -0.00044 0.00099 1.11121 D41 -3.10817 -0.00000 0.00153 -0.00033 0.00120 -3.10697 D42 -3.12889 -0.00002 0.00149 -0.00087 0.00062 -3.12828 D43 -1.00594 0.00004 0.00108 -0.00035 0.00073 -1.00520 D44 1.05886 0.00001 0.00118 -0.00024 0.00095 1.05981 D45 1.05047 -0.00004 0.00164 -0.00104 0.00060 1.05107 D46 -3.10976 0.00001 0.00124 -0.00052 0.00072 -3.10904 D47 -1.04496 -0.00001 0.00134 -0.00040 0.00093 -1.04403 D48 -0.02298 0.00000 0.00266 -0.00022 0.00244 -0.02053 D49 -3.13219 -0.00000 0.00375 -0.00151 0.00224 -3.12995 D50 2.04629 0.00001 0.00226 0.00019 0.00245 2.04874 D51 -1.06292 0.00000 0.00334 -0.00109 0.00225 -1.06067 D52 -2.12542 0.00003 0.00222 0.00027 0.00249 -2.12293 D53 1.04855 0.00003 0.00330 -0.00102 0.00229 1.05084 D54 1.01142 -0.00003 -0.00173 0.00093 -0.00080 1.01062 D55 3.10538 -0.00003 -0.00173 0.00080 -0.00093 3.10446 D56 -1.08432 -0.00003 -0.00132 0.00076 -0.00056 -1.08488 D57 -1.12275 0.00005 -0.00195 0.00107 -0.00088 -1.12363 D58 0.97121 0.00004 -0.00195 0.00094 -0.00101 0.97020 D59 3.06469 0.00004 -0.00154 0.00090 -0.00064 3.06405 D60 3.09296 -0.00000 -0.00183 0.00063 -0.00120 3.09176 D61 -1.09626 -0.00001 -0.00183 0.00050 -0.00133 -1.09760 D62 0.99721 -0.00001 -0.00142 0.00046 -0.00096 0.99625 D63 2.37487 -0.00003 -0.00265 -0.00505 -0.00770 2.36717 D64 -0.79505 0.00003 -0.00338 -0.00185 -0.00523 -0.80028 D65 -1.76822 -0.00008 -0.00257 -0.00536 -0.00793 -1.77615 D66 1.34504 -0.00002 -0.00330 -0.00216 -0.00546 1.33959 D67 0.31188 -0.00005 -0.00250 -0.00523 -0.00773 0.30414 D68 -2.85805 0.00001 -0.00323 -0.00202 -0.00526 -2.86331 D69 -0.01136 -0.00007 -0.00034 -0.00164 -0.00198 -0.01334 D70 -3.13976 -0.00005 -0.00025 -0.00078 -0.00103 -3.14079 D71 3.10556 -0.00002 -0.00019 -0.00057 -0.00076 3.10479 D72 -0.02284 0.00001 -0.00011 0.00029 0.00018 -0.02266 D73 2.85467 0.00002 0.00071 0.00104 0.00175 2.85642 D74 -0.28803 0.00002 0.00069 0.00095 0.00164 -0.28639 D75 -0.30074 -0.00000 0.00062 0.00014 0.00076 -0.29998 D76 2.83974 -0.00000 0.00060 0.00006 0.00066 2.84040 D77 3.12899 -0.00000 0.00006 -0.00019 -0.00013 3.12886 D78 -0.03142 0.00000 -0.00033 0.00026 -0.00007 -0.03150 D79 -0.01149 -0.00000 0.00007 -0.00010 -0.00003 -0.01152 D80 3.11128 0.00001 -0.00032 0.00034 0.00003 3.11131 D81 -3.13234 0.00000 0.00002 0.00006 0.00007 -3.13227 D82 0.00131 -0.00000 0.00015 -0.00007 0.00008 0.00138 D83 0.00815 -0.00000 -0.00000 -0.00003 -0.00003 0.00812 D84 -3.14138 -0.00000 0.00013 -0.00015 -0.00002 -3.14140 D85 0.00695 -0.00000 -0.00012 0.00009 -0.00002 0.00692 D86 3.13905 0.00001 -0.00021 0.00036 0.00014 3.13920 D87 -3.11602 -0.00001 0.00027 -0.00035 -0.00008 -3.11610 D88 0.01609 -0.00000 0.00018 -0.00009 0.00009 0.01617 D89 3.13848 0.00001 0.00005 0.00037 0.00042 3.13890 D90 0.00101 0.00000 0.00010 0.00004 0.00014 0.00114 D91 0.00632 0.00001 0.00013 0.00011 0.00025 0.00657 D92 -3.13115 -0.00000 0.00019 -0.00021 -0.00003 -3.13118 D93 3.14143 -0.00001 0.00003 -0.00050 -0.00048 3.14095 D94 0.00330 -0.00001 -0.00016 -0.00018 -0.00034 0.00296 D95 -0.00429 -0.00000 -0.00003 -0.00017 -0.00020 -0.00449 D96 3.14077 0.00000 -0.00021 0.00015 -0.00006 3.14070 D97 -0.00035 0.00000 -0.00002 0.00016 0.00014 -0.00021 D98 -3.13395 0.00000 -0.00015 0.00029 0.00014 -3.13382 D99 3.13776 -0.00000 0.00016 -0.00015 0.00001 3.13776 D100 0.00415 -0.00000 0.00003 -0.00003 0.00000 0.00416 D101 -3.11065 0.00000 0.00017 -0.00028 -0.00012 -3.11077 D102 0.02624 0.00001 -0.00003 -0.00021 -0.00024 0.02600 D103 0.00005 0.00001 -0.00087 0.00095 0.00008 0.00013 D104 3.13694 0.00001 -0.00106 0.00102 -0.00004 3.13690 D105 -0.02046 0.00002 0.00009 0.00079 0.00087 -0.01959 D106 3.10938 -0.00001 -0.00002 -0.00008 -0.00010 3.10928 D107 -3.13073 0.00002 0.00114 -0.00047 0.00068 -3.13005 D108 -0.00089 -0.00002 0.00104 -0.00134 -0.00030 -0.00118 D109 3.14042 -0.00000 0.00040 -0.00045 -0.00005 3.14038 D110 0.00083 0.00000 0.00015 0.00007 0.00023 0.00105 D111 0.00355 -0.00001 0.00059 -0.00052 0.00007 0.00362 D112 -3.13604 0.00000 0.00035 -0.00000 0.00034 -3.13570 D113 -3.14046 -0.00000 0.00021 -0.00024 -0.00004 -3.14050 D114 0.00038 0.00000 -0.00022 0.00027 0.00005 0.00043 D115 -0.00088 -0.00001 0.00045 -0.00076 -0.00031 -0.00119 D116 3.13997 -0.00001 0.00003 -0.00025 -0.00022 3.13975 D117 0.00005 0.00000 -0.00031 0.00039 0.00009 0.00013 D118 3.14049 -0.00000 -0.00041 0.00040 -0.00001 3.14048 D119 -3.14079 -0.00000 0.00013 -0.00013 0.00000 -3.14079 D120 -0.00035 -0.00001 0.00002 -0.00012 -0.00010 -0.00045 D121 3.13083 -0.00002 -0.00055 -0.00019 -0.00075 3.13008 D122 0.00085 0.00001 -0.00045 0.00067 0.00021 0.00106 D123 -0.00964 -0.00002 -0.00045 -0.00020 -0.00065 -0.01029 D124 -3.13963 0.00001 -0.00035 0.00066 0.00031 -3.13932 Item Value Threshold Converged? Maximum Force 0.000240 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.018771 0.000006 NO RMS Displacement 0.004617 0.000004 NO Predicted change in Energy=-3.973099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969530 7.925991 6.657952 2 9 0 -2.008787 10.810904 2.894043 3 9 0 2.344397 9.526176 -0.061227 4 8 0 1.104866 8.406388 4.438227 5 7 0 1.140395 11.164807 5.058958 6 7 0 2.188607 10.890957 5.861367 7 7 0 2.711945 12.546246 4.416540 8 7 0 -0.483290 7.359857 6.491620 9 7 0 3.715475 4.249491 12.051679 10 6 0 3.103930 11.743660 5.441320 11 6 0 1.471115 12.147803 4.202449 12 6 0 -0.083045 10.391156 5.138183 13 6 0 -0.045616 9.171801 4.181893 14 6 0 -1.332801 8.310678 4.366413 15 6 0 -1.313062 7.084555 3.443585 16 6 0 -1.465183 7.858480 5.797720 17 6 0 -2.200340 7.234988 8.028717 18 6 0 -0.878115 7.007085 7.767325 19 6 0 2.942991 4.713838 11.324818 20 6 0 0.107239 6.424207 8.696054 21 6 0 -0.146237 6.368458 10.072752 22 6 0 0.778041 5.805500 10.938495 23 6 0 1.978914 5.296110 10.430328 24 6 0 2.248520 5.354267 9.058767 25 6 0 1.314667 5.916237 8.200990 26 6 0 0.059596 9.664914 2.743699 27 6 0 1.171694 9.351081 1.963478 28 6 0 1.261905 9.841753 0.669953 29 6 0 0.284604 10.644171 0.103953 30 6 0 -0.829695 10.963518 0.873553 31 6 0 -0.919833 10.472169 2.165026 32 1 0 4.084661 11.792716 5.892756 33 1 0 0.784668 12.535431 3.462025 34 1 0 0.973089 7.973736 5.301492 35 1 0 -2.196440 8.934971 4.123017 36 1 0 -2.758613 7.020389 8.927826 37 1 0 -1.064057 6.782773 10.475918 38 1 0 0.580594 5.765526 12.003633 39 1 0 3.181247 4.958286 8.673299 40 1 0 1.512824 5.958549 7.136257 41 1 0 1.960677 8.731425 2.369467 42 1 0 0.397659 11.006681 -0.910577 43 1 0 -1.627521 11.587475 0.488387 44 1 0 -0.928749 11.039653 4.903384 45 1 0 -0.169647 10.050794 6.171590 46 1 0 -0.425169 6.482104 3.646627 47 1 0 -2.201263 6.471389 3.610091 48 1 0 -1.296685 7.393864 2.396135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838674 0.000000 3 F 8.714688 5.416120 0.000000 4 O 4.664619 4.226232 4.799526 0.000000 5 N 5.471581 3.837897 5.509177 2.827621 0.000000 6 N 6.002662 5.140966 6.079805 3.061520 1.348185 7 N 7.658319 5.254971 5.413531 4.440900 2.188800 8 N 2.555301 5.213390 7.458456 2.798909 4.377958 9 N 9.343352 12.636519 13.283288 9.058682 10.166158 10 C 7.276106 5.787792 5.980983 4.017442 2.082485 11 C 6.600948 3.950815 5.080796 3.766684 1.345089 12 C 4.088831 2.986777 5.802976 2.416687 1.449696 13 C 4.028919 2.863435 4.882808 1.405408 2.479503 14 C 2.842186 2.979255 5.882450 2.440602 3.839579 15 C 3.712689 3.830367 5.623364 2.929664 5.027657 16 C 1.734248 4.176560 7.184801 2.958645 4.273945 17 C 1.717013 6.260092 9.557791 5.018783 5.951760 18 C 2.539511 6.284612 8.832703 4.119850 5.356892 19 C 8.188741 11.522687 12.375740 8.027377 9.171988 20 C 3.984435 7.575224 9.555997 4.801396 6.063759 21 C 4.696568 8.645131 10.902843 6.120972 7.056807 22 C 6.071558 9.875915 11.717115 7.008917 7.963820 23 C 6.755308 10.154325 11.318117 6.807574 7.999771 24 C 6.293308 9.268408 10.029372 5.654448 7.140644 25 C 4.977391 7.947755 9.075034 4.516996 6.119659 26 C 5.246030 2.369410 3.620384 2.355398 2.962808 27 C 6.420180 3.621117 2.346342 2.649772 3.587838 28 C 7.578345 4.072254 1.343875 4.035445 4.585695 29 C 7.805946 3.615527 2.349456 4.946355 5.055246 30 C 6.874936 2.344339 3.607578 4.794615 4.630268 31 C 5.556137 1.353524 4.062795 3.678899 3.619272 32 H 8.080762 6.861949 6.604214 4.739415 3.123811 33 H 6.749436 3.331664 4.888933 4.254937 2.134326 34 H 4.169713 4.768325 5.748853 0.974567 3.204645 35 H 2.835773 2.250493 6.202952 3.358180 4.120997 36 H 2.452943 7.164970 10.635918 6.083089 6.880887 37 H 4.417538 8.637314 11.409437 6.617709 7.307892 38 H 6.771062 10.730581 12.759872 8.030217 8.814427 39 H 7.120461 9.725708 9.892314 5.842654 7.466555 40 H 4.918445 7.344622 8.076091 3.665748 5.617739 41 H 6.583827 4.511768 2.585951 2.262262 3.718544 42 H 8.838057 4.506044 2.589031 5.989271 6.017641 43 H 7.298698 2.556483 4.508565 5.760771 5.360049 44 H 4.115603 2.292653 6.136078 3.359470 2.078755 45 H 3.548335 3.834386 6.741190 2.707951 2.048215 46 H 4.198412 4.670411 5.539409 2.582732 5.135501 47 H 3.463460 4.402404 6.593430 3.919250 5.940880 48 H 4.609192 3.525786 4.882915 3.311011 5.220153 6 7 8 9 10 6 N 0.000000 7 N 2.258626 0.000000 8 N 4.472686 6.435380 0.000000 9 N 9.206538 11.319830 7.630089 0.000000 10 C 1.319606 1.359401 5.760990 10.011663 0.000000 11 C 2.201469 1.320701 5.655477 11.359176 2.089071 12 C 2.435816 3.602381 3.343765 9.997261 3.475338 13 C 3.281445 4.364181 2.968087 10.015411 4.256789 14 C 4.614438 5.856835 2.478353 10.051947 5.711863 15 C 5.709295 6.854005 3.170935 10.364508 6.723691 16 C 4.748700 6.428935 1.301629 8.886845 6.008198 17 C 6.109530 8.086274 2.307925 7.752050 7.426845 18 C 5.303010 7.402607 1.381216 6.860108 6.610759 19 C 8.281014 10.446258 6.488500 1.157875 9.168416 20 C 5.685015 7.910632 2.466515 5.385998 6.918818 21 C 6.606077 8.850254 3.731083 4.828974 7.804265 22 C 7.323168 9.576718 4.876646 3.505547 8.419646 23 C 7.226457 9.448145 5.082806 2.596119 8.229627 24 C 6.393895 8.572607 4.251520 3.511411 7.392022 25 C 5.566457 7.760893 2.870302 4.834224 6.691495 26 C 3.969348 4.258571 4.433387 11.372367 4.567967 27 C 4.312641 4.312652 5.216130 11.587443 4.642560 28 C 5.376838 4.842914 6.564855 12.916542 5.456762 29 C 6.069098 5.301725 7.223480 13.978947 6.135550 30 C 5.830412 5.253665 6.683490 13.808954 6.078366 31 C 4.847754 4.749834 5.347566 12.567963 5.342421 32 H 2.099805 2.152062 6.393361 9.745197 1.080756 33 H 3.229889 2.150724 6.129660 12.289368 3.150157 34 H 3.209536 4.971379 1.978457 8.182646 4.332709 35 H 5.106503 6.100795 3.320564 10.943863 6.141708 36 H 6.989953 8.989650 3.350736 7.703904 8.296652 37 H 6.982197 9.175613 4.067548 5.634222 8.205468 38 H 8.159851 10.396383 5.835754 3.482550 9.228719 39 H 6.639946 8.713058 4.894497 3.493027 7.516181 40 H 5.139131 7.227205 2.522636 5.651011 6.234736 41 H 4.112043 4.394061 4.984609 10.812598 4.451615 42 H 7.005720 6.008690 8.298670 14.989583 6.943604 43 H 6.626982 5.931323 7.431072 14.700453 6.851465 44 H 3.264621 3.970075 4.032595 10.898313 4.128862 45 H 2.522592 4.196553 2.727990 9.128238 3.757047 46 H 5.583447 6.870812 2.977888 9.631946 6.584788 47 H 6.623577 7.854543 3.470449 10.545379 7.700345 48 H 6.031978 6.833608 4.175616 11.324238 6.896325 11 12 13 14 15 11 C 0.000000 12 C 2.525236 0.000000 13 C 3.340281 1.550070 0.000000 14 C 4.755245 2.546745 1.559624 0.000000 15 C 5.827863 3.913849 2.551101 1.534724 0.000000 16 C 5.437373 2.959687 2.520096 1.506867 2.482750 17 C 7.228807 4.774884 4.815821 3.914358 4.672614 18 C 6.682380 4.358493 4.270173 3.670463 4.346252 19 C 10.399923 8.925430 8.934573 8.924072 9.265426 20 C 7.403526 5.332105 5.286804 4.937437 5.481035 21 C 8.395065 6.366794 6.524652 6.143489 6.769056 22 C 9.277902 7.444013 7.593554 7.343285 7.885580 23 C 9.273081 7.630071 7.626444 7.538312 7.927812 24 C 8.386913 6.795398 6.604584 6.601849 6.870882 25 C 7.405755 5.599937 5.348103 5.238933 5.559031 26 C 3.207035 2.506257 1.524018 2.530992 3.005375 27 C 3.595038 3.568596 2.536799 3.623400 3.674489 28 C 4.223762 4.698490 3.806858 4.768700 4.682481 29 C 4.523979 5.053974 4.348162 5.121499 5.135810 30 C 4.216374 4.367167 3.843194 4.414832 4.678147 31 C 3.560263 3.089731 2.554009 3.112665 3.642151 32 H 3.132707 4.461337 5.182223 6.618400 7.569718 33 H 1.081523 2.856632 3.538585 4.811458 5.840621 34 H 4.344969 2.643106 1.930446 2.510982 3.077165 35 H 4.876428 2.759977 2.164624 1.093094 2.160098 36 H 8.155376 5.734294 5.874760 4.950179 5.671916 37 H 8.635222 6.517226 6.808776 6.303394 7.043208 38 H 10.118544 8.304894 8.554207 8.274419 8.865674 39 H 8.637257 7.257323 6.952631 7.082685 7.215936 40 H 6.849512 5.117333 4.634866 4.615422 4.784280 41 H 3.907829 3.820641 2.739348 3.874509 3.818805 42 H 5.347663 6.098971 5.431070 6.173293 6.104782 43 H 4.869268 5.043529 4.688272 5.085602 5.395218 44 H 2.734712 1.091280 2.188456 2.810498 4.233380 45 H 3.311655 1.091456 2.178739 2.763981 4.189030 46 H 6.000414 4.197913 2.768581 2.164618 1.092029 47 H 6.786672 4.710253 3.502284 2.170076 1.092061 48 H 5.789941 4.239754 2.813391 2.173441 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.430338 0.000000 18 C 2.224605 1.366947 0.000000 19 C 7.737545 6.608656 5.702245 0.000000 20 C 3.595830 2.535276 1.474180 4.228150 0.000000 21 C 4.715473 3.024614 2.501696 3.721394 1.400947 22 C 5.972801 4.402385 3.773987 2.455195 2.421015 23 C 6.315743 5.195493 4.263993 1.438263 2.789888 24 C 5.540497 4.938671 3.765034 2.455082 2.421037 25 C 4.156391 3.758199 2.487229 3.722298 1.400360 26 C 3.862020 6.240453 5.760223 10.318078 6.777535 27 C 4.886961 7.255038 6.586401 10.596047 7.418035 28 C 6.137131 8.540126 7.936480 11.943522 8.799498 29 C 6.575774 8.977714 8.561985 12.967023 9.574119 30 C 5.855982 8.183946 7.948572 12.748357 9.092564 31 C 4.508352 6.819230 6.587435 11.488323 7.752109 32 H 6.803530 8.052109 7.144608 8.995623 7.245638 33 H 5.691324 7.606552 7.201602 11.298637 8.074716 34 H 2.490923 4.249018 3.231363 7.126564 3.830638 35 H 2.120896 4.259630 4.328476 9.802941 5.702941 36 H 3.488971 1.079870 2.209799 6.601064 2.936368 37 H 4.817010 2.735769 2.724218 4.588852 2.160652 38 H 6.861415 5.068813 4.649258 2.673530 3.405584 39 H 6.186227 5.878804 4.636463 2.673402 3.405726 40 H 3.777558 4.026582 2.685938 4.597688 2.150692 41 H 4.924578 7.181956 6.337899 9.864292 6.984569 42 H 7.640850 10.044214 9.640039 13.992265 10.647571 43 H 6.490052 8.725184 8.632759 13.622214 9.850611 44 H 3.347754 5.085285 4.946345 9.810256 6.062999 45 H 2.573797 3.937181 3.508911 8.045333 4.427383 46 H 2.757398 4.787565 4.178627 8.568891 5.077748 47 H 2.692870 4.484120 4.395485 9.437656 5.585555 48 H 3.437301 5.706821 5.401341 10.241034 6.526885 21 22 23 24 25 21 C 0.000000 22 C 1.385901 0.000000 23 C 2.407085 1.399932 0.000000 24 C 2.791346 2.428848 1.399017 0.000000 25 C 2.417072 2.791803 2.407432 1.386965 0.000000 26 C 8.038906 9.086579 9.047347 7.953185 6.738680 27 C 8.740326 9.658004 9.422417 8.214451 7.122159 28 C 10.122216 11.043931 10.790824 9.564681 8.492878 29 C 10.855611 11.876174 11.751870 10.584363 9.432730 30 C 10.305676 11.423354 11.460355 10.389265 9.152304 31 C 8.942652 10.081385 10.173963 9.151778 7.885579 32 H 8.049562 8.499410 8.199367 7.405989 6.894477 33 H 9.088446 10.059305 10.118856 9.221469 8.157966 34 H 5.157008 6.042772 5.872506 4.754520 3.571704 35 H 6.796298 8.067953 8.393870 7.545909 6.170129 36 H 2.925812 4.245782 5.260685 5.278683 4.282412 37 H 1.084709 2.135969 3.387022 3.875838 3.403603 38 H 2.149444 1.084021 2.156604 3.409303 3.875780 39 H 3.875462 3.409441 2.155663 1.084143 2.150550 40 H 3.397575 3.875610 3.392193 2.145333 1.083842 41 H 8.328463 9.131698 8.762374 7.498985 6.507632 42 H 11.934926 12.945945 12.795590 11.608759 10.477317 43 H 11.013283 12.182887 12.305683 11.283971 10.015172 44 H 7.011045 8.168969 8.484686 7.725662 6.492804 45 H 5.364626 6.453217 6.734997 6.020024 4.839030 46 H 6.433180 7.421378 7.294162 6.141000 4.908101 47 H 6.782308 7.938839 8.085220 7.122963 5.809157 48 H 7.829779 8.933046 8.926275 7.817871 6.534439 26 27 28 29 30 26 C 0.000000 27 C 1.394274 0.000000 28 C 2.403590 1.386399 0.000000 29 C 2.824506 2.432456 1.385406 0.000000 30 C 2.444311 2.791674 2.382142 1.391376 0.000000 31 C 1.394920 2.381584 2.718943 2.393382 1.384721 32 H 5.535816 5.466826 6.249151 7.019248 7.073250 33 H 3.046570 3.540553 3.908877 3.886332 3.431802 34 H 3.199509 3.616471 5.002405 5.883846 5.638747 35 H 2.743178 4.022571 4.970518 5.022929 4.067187 36 H 7.292409 8.329561 9.608180 10.012677 9.172802 37 H 8.328058 9.168229 10.532066 11.149302 10.475637 38 H 10.060966 10.677561 12.063668 12.864337 12.364736 39 H 8.188847 8.267808 9.570040 10.684265 10.629511 40 H 5.928201 6.195424 7.546874 8.539137 8.352159 41 H 2.150712 1.082264 2.146964 3.405932 3.873780 42 H 3.907475 3.405926 2.145240 1.083266 2.165959 43 H 3.410137 3.874656 3.380724 2.166525 1.083606 44 H 2.744261 3.988255 4.914862 4.966202 4.031767 45 H 3.457150 4.471800 5.688677 6.113482 5.416449 46 H 3.343733 3.689714 4.795210 5.511544 5.285513 47 H 4.007582 4.730835 5.656615 5.990379 5.435904 48 H 2.667952 3.179746 3.939321 4.280078 3.908806 31 32 33 34 35 31 C 0.000000 32 H 6.378462 0.000000 33 H 2.973984 4.165338 0.000000 34 H 4.434268 4.961460 4.922215 0.000000 35 H 2.797575 7.123968 4.720935 3.515492 0.000000 36 H 7.812257 8.877903 8.534958 5.290063 5.202678 37 H 9.094139 8.521397 9.257730 5.687094 6.802470 38 H 11.009175 9.270832 10.901024 7.067456 8.936521 39 H 9.464638 7.433506 9.503373 5.033685 8.089413 40 H 7.141688 6.496010 7.568722 2.778246 5.630038 41 H 3.371842 5.128000 4.128818 3.185309 4.516413 42 H 3.388336 7.777994 4.648279 6.936835 6.029792 43 H 2.134444 7.866280 3.944591 6.556544 4.535414 44 H 2.796555 5.165293 2.692706 3.629783 2.577925 45 H 4.097913 4.605560 3.798142 2.525289 3.090243 46 H 4.284909 7.320264 6.175803 2.630336 3.062826 47 H 4.442579 8.546340 6.760940 3.897998 2.516416 48 H 3.109885 7.780434 5.648350 3.732188 2.483282 36 37 38 39 40 36 H 0.000000 37 H 2.307503 0.000000 38 H 4.710156 2.464463 0.000000 39 H 6.292773 4.959919 4.301879 0.000000 40 H 4.752094 4.298023 4.959603 2.479247 0.000000 41 H 8.259020 8.869093 10.174396 7.447460 5.532784 42 H 11.074599 12.232346 13.938435 11.669710 9.564453 43 H 9.662390 11.097452 13.090903 11.578566 9.259630 44 H 5.974866 7.013735 8.972628 8.251506 6.063382 45 H 4.845919 5.477880 7.275926 6.589437 4.528548 46 H 5.798774 6.865697 8.447756 6.371474 4.025846 47 H 5.374974 6.966332 8.870654 7.543008 5.146968 48 H 6.703708 8.106198 9.923693 8.086205 5.694051 41 42 43 44 45 41 H 0.000000 42 H 4.287016 0.000000 43 H 4.956879 2.528986 0.000000 44 H 4.483016 5.963437 4.503398 0.000000 45 H 4.553587 7.168866 6.065112 1.778321 0.000000 46 H 3.518926 6.474330 6.122495 4.754396 4.379072 47 H 4.895779 6.910840 6.020677 4.915377 4.847770 48 H 3.521390 5.182431 4.619018 4.439983 4.752215 46 47 48 46 H 0.000000 47 H 1.776502 0.000000 48 H 1.776113 1.772826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357144 0.0723247 0.0650373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7002887031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.009584 0.001557 0.000115 Rot= 1.000000 -0.000013 -0.000105 0.000221 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2771 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88292570 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037012 -0.000024069 0.000028040 2 9 0.000023475 -0.000059448 -0.000042835 3 9 0.000063929 -0.000020859 -0.000024597 4 8 0.000013203 -0.000087902 0.000189537 5 7 0.000233394 0.000096061 -0.000028463 6 7 -0.000050317 -0.000103382 0.000110031 7 7 0.000044594 0.000125534 -0.000110676 8 7 0.000175433 -0.000020037 -0.000100982 9 7 0.000209224 -0.000238107 -0.000147653 10 6 -0.000188185 -0.000064320 -0.000013903 11 6 0.000040242 0.000010663 -0.000037107 12 6 -0.000107873 0.000017695 0.000077746 13 6 0.000026041 0.000049840 -0.000045812 14 6 -0.000147182 -0.000052742 -0.000024030 15 6 0.000054358 0.000004473 -0.000023896 16 6 -0.000022314 0.000081905 0.000034993 17 6 -0.000019711 0.000069818 -0.000005485 18 6 -0.000024921 -0.000000532 -0.000070146 19 6 -0.000398594 0.000456559 0.000366963 20 6 -0.000029986 -0.000002909 -0.000030773 21 6 -0.000030007 0.000032452 0.000085412 22 6 -0.000031767 -0.000022317 0.000159316 23 6 0.000185921 -0.000190258 -0.000290016 24 6 0.000037807 -0.000022652 -0.000056859 25 6 0.000084439 -0.000009705 -0.000059758 26 6 -0.000024537 0.000056459 0.000035446 27 6 -0.000012352 0.000020326 -0.000038750 28 6 0.000000368 -0.000002268 0.000021014 29 6 -0.000074916 0.000014986 0.000047774 30 6 -0.000008638 0.000024752 -0.000044216 31 6 -0.000001351 -0.000015244 0.000016265 32 1 -0.000018679 -0.000008247 -0.000001052 33 1 -0.000019019 0.000000243 0.000027779 34 1 0.000022933 -0.000009313 -0.000034131 35 1 -0.000003857 -0.000059752 0.000004069 36 1 -0.000012314 0.000001651 0.000007879 37 1 0.000021999 -0.000025022 0.000009543 38 1 -0.000025767 0.000004008 -0.000004532 39 1 -0.000005231 0.000001743 -0.000029206 40 1 0.000002738 -0.000001359 0.000014415 41 1 0.000004961 -0.000016289 -0.000012601 42 1 -0.000002652 0.000007723 -0.000014532 43 1 0.000013319 0.000000680 -0.000006223 44 1 0.000045656 -0.000043970 0.000090222 45 1 -0.000011511 0.000003085 -0.000026199 46 1 -0.000012262 -0.000025282 -0.000002017 47 1 0.000021848 0.000033548 -0.000000628 48 1 -0.000004928 0.000011779 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456559 RMS 0.000091716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627288 RMS 0.000062045 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= 6.17D-07 DEPred=-3.97D-06 R=-1.55D-01 Trust test=-1.55D-01 RLast= 2.39D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00214 0.00262 0.00328 0.00744 0.00925 Eigenvalues --- 0.01093 0.01104 0.01258 0.01493 0.01534 Eigenvalues --- 0.01706 0.01733 0.01793 0.01853 0.02093 Eigenvalues --- 0.02103 0.02151 0.02152 0.02162 0.02185 Eigenvalues --- 0.02187 0.02206 0.02207 0.02210 0.02215 Eigenvalues --- 0.02216 0.02233 0.02240 0.02249 0.02265 Eigenvalues --- 0.02268 0.02279 0.02377 0.02460 0.02524 Eigenvalues --- 0.02588 0.03156 0.04405 0.04629 0.04965 Eigenvalues --- 0.05379 0.05451 0.05583 0.05660 0.05843 Eigenvalues --- 0.06915 0.07165 0.07823 0.09407 0.12687 Eigenvalues --- 0.15567 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16029 0.16079 0.16311 0.17727 Eigenvalues --- 0.18435 0.19283 0.20532 0.22001 0.22238 Eigenvalues --- 0.22392 0.22891 0.23390 0.23512 0.23694 Eigenvalues --- 0.24128 0.24443 0.24592 0.24834 0.24995 Eigenvalues --- 0.24998 0.25028 0.25157 0.25572 0.25833 Eigenvalues --- 0.26711 0.28381 0.29035 0.29299 0.30469 Eigenvalues --- 0.30801 0.32974 0.33446 0.34512 0.34545 Eigenvalues --- 0.34561 0.34647 0.34816 0.34981 0.35309 Eigenvalues --- 0.35392 0.35486 0.35493 0.35533 0.35550 Eigenvalues --- 0.35605 0.35733 0.35791 0.36055 0.36278 Eigenvalues --- 0.38332 0.39221 0.39988 0.41917 0.42549 Eigenvalues --- 0.43032 0.43233 0.44262 0.45793 0.46690 Eigenvalues --- 0.46755 0.46857 0.47010 0.47071 0.47416 Eigenvalues --- 0.47815 0.48090 0.48655 0.50126 0.52617 Eigenvalues --- 0.52907 0.53776 0.54253 0.56147 0.59933 Eigenvalues --- 0.64408 0.65062 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.32110446D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69357 0.62948 -0.14107 -0.09268 -0.03264 RFO-DIIS coefs: -0.02079 -0.03283 -0.00304 Iteration 1 RMS(Cart)= 0.00241060 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27725 0.00002 -0.00023 0.00018 -0.00005 3.27721 R2 3.24468 -0.00004 0.00014 -0.00018 -0.00004 3.24465 R3 2.55779 -0.00006 0.00014 -0.00014 -0.00001 2.55778 R4 2.53956 0.00007 -0.00016 0.00015 -0.00001 2.53955 R5 2.65584 0.00011 -0.00015 0.00014 -0.00001 2.65583 R6 1.84166 -0.00003 0.00009 -0.00009 -0.00001 1.84166 R7 2.54770 -0.00010 -0.00011 0.00003 -0.00008 2.54762 R8 2.54185 0.00004 0.00008 -0.00002 0.00006 2.54191 R9 2.73953 0.00008 -0.00035 0.00042 0.00007 2.73959 R10 2.49369 -0.00003 0.00003 -0.00003 -0.00000 2.49369 R11 2.56889 0.00010 -0.00013 0.00017 0.00005 2.56894 R12 2.49576 -0.00004 -0.00021 0.00018 -0.00003 2.49573 R13 2.45972 0.00003 -0.00002 0.00006 0.00004 2.45976 R14 2.61012 0.00000 -0.00012 0.00011 -0.00001 2.61011 R15 2.18807 0.00014 -0.00009 0.00012 0.00003 2.18810 R16 2.04233 -0.00002 -0.00004 0.00003 -0.00001 2.04232 R17 2.04378 -0.00001 0.00001 -0.00002 -0.00001 2.04378 R18 2.92921 0.00007 -0.00035 0.00047 0.00012 2.92933 R19 2.06222 -0.00008 0.00014 -0.00020 -0.00007 2.06215 R20 2.06255 -0.00003 0.00012 -0.00013 -0.00001 2.06254 R21 2.94726 0.00000 -0.00017 0.00022 0.00004 2.94730 R22 2.87998 0.00006 -0.00013 0.00025 0.00012 2.88009 R23 2.90021 -0.00001 0.00002 -0.00001 0.00001 2.90022 R24 2.84757 -0.00011 -0.00012 0.00002 -0.00010 2.84747 R25 2.06565 -0.00003 0.00015 -0.00021 -0.00006 2.06559 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06370 -0.00004 0.00010 -0.00015 -0.00005 2.06364 R28 2.06412 0.00000 -0.00005 0.00007 0.00001 2.06414 R29 2.58315 0.00006 -0.00001 0.00006 0.00004 2.58320 R30 2.04066 0.00001 -0.00006 0.00008 0.00002 2.04068 R31 2.78580 0.00003 -0.00000 0.00001 0.00001 2.78581 R32 2.71792 -0.00008 0.00019 -0.00028 -0.00009 2.71784 R33 2.64741 0.00011 -0.00022 0.00033 0.00010 2.64751 R34 2.64630 0.00009 -0.00028 0.00038 0.00010 2.64640 R35 2.61897 -0.00001 0.00006 -0.00010 -0.00004 2.61893 R36 2.04980 -0.00002 0.00004 -0.00006 -0.00002 2.04978 R37 2.64549 0.00007 -0.00025 0.00035 0.00010 2.64559 R38 2.04850 0.00000 -0.00001 0.00002 0.00001 2.04851 R39 2.64376 0.00008 -0.00016 0.00023 0.00007 2.64383 R40 2.62098 -0.00001 0.00009 -0.00013 -0.00004 2.62095 R41 2.04873 0.00000 -0.00004 0.00006 0.00002 2.04875 R42 2.04816 -0.00001 0.00002 -0.00003 -0.00001 2.04815 R43 2.63480 0.00004 -0.00009 0.00009 0.00001 2.63480 R44 2.63602 -0.00001 0.00002 -0.00001 0.00001 2.63603 R45 2.61991 0.00000 -0.00001 0.00005 0.00004 2.61995 R46 2.04518 0.00001 -0.00001 0.00002 0.00001 2.04519 R47 2.61804 0.00004 -0.00009 0.00013 0.00003 2.61807 R48 2.62932 -0.00004 0.00008 -0.00010 -0.00002 2.62930 R49 2.04708 0.00002 -0.00004 0.00005 0.00002 2.04709 R50 2.61674 0.00003 -0.00005 0.00005 -0.00001 2.61674 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00000 2.04772 A1 1.56253 -0.00005 -0.00006 0.00004 -0.00002 1.56251 A2 1.86780 0.00005 0.00053 -0.00048 0.00004 1.86784 A3 1.91375 0.00011 0.00007 0.00003 0.00010 1.91385 A4 2.11207 -0.00012 0.00023 -0.00024 -0.00001 2.11206 A5 2.25532 0.00001 -0.00025 0.00019 -0.00006 2.25526 A6 1.79117 -0.00014 -0.00024 0.00012 -0.00013 1.79104 A7 1.78749 -0.00012 -0.00015 0.00006 -0.00009 1.78739 A8 1.95474 -0.00011 0.00021 -0.00036 -0.00015 1.95460 A9 2.00584 0.00015 0.00027 -0.00013 0.00013 2.00598 A10 2.12446 -0.00008 -0.00013 0.00002 -0.00011 2.12435 A11 2.15286 -0.00006 -0.00014 0.00012 -0.00002 2.15284 A12 1.92651 -0.00000 0.00006 -0.00008 -0.00001 1.92649 A13 2.14339 -0.00002 0.00016 -0.00019 -0.00003 2.14336 A14 2.21326 0.00002 -0.00021 0.00026 0.00004 2.21330 A15 1.94519 -0.00011 0.00009 -0.00015 -0.00005 1.94514 A16 1.90194 0.00003 -0.00037 0.00050 0.00013 1.90207 A17 1.85993 0.00004 0.00001 0.00003 0.00004 1.85997 A18 1.93204 0.00007 -0.00023 0.00045 0.00021 1.93226 A19 1.91849 0.00001 0.00013 -0.00032 -0.00019 1.91830 A20 1.90449 -0.00004 0.00038 -0.00053 -0.00015 1.90434 A21 1.91311 -0.00005 -0.00007 -0.00014 -0.00021 1.91289 A22 1.93193 -0.00003 0.00038 -0.00047 -0.00009 1.93184 A23 1.86693 0.00006 -0.00005 0.00023 0.00019 1.86712 A24 1.91922 0.00003 -0.00002 0.00002 -0.00000 1.91922 A25 1.90639 0.00003 -0.00005 0.00028 0.00023 1.90662 A26 1.92546 -0.00004 -0.00020 0.00009 -0.00010 1.92536 A27 1.93838 0.00003 0.00013 -0.00021 -0.00008 1.93830 A28 1.92898 -0.00020 0.00035 -0.00086 -0.00050 1.92848 A29 1.88640 0.00007 -0.00034 0.00053 0.00019 1.88659 A30 1.90978 0.00012 -0.00047 0.00067 0.00020 1.90998 A31 1.90981 -0.00006 0.00022 -0.00018 0.00004 1.90985 A32 1.88965 0.00003 0.00012 0.00005 0.00017 1.88982 A33 1.91708 0.00004 -0.00015 0.00019 0.00004 1.91712 A34 1.92456 -0.00003 0.00020 -0.00026 -0.00006 1.92450 A35 1.92898 -0.00002 0.00002 -0.00001 0.00002 1.92900 A36 1.89989 -0.00001 -0.00002 -0.00001 -0.00003 1.89986 A37 1.89899 0.00000 -0.00014 0.00017 0.00003 1.89901 A38 1.89378 0.00001 0.00009 -0.00008 0.00001 1.89380 A39 1.98760 0.00010 -0.00002 0.00013 0.00011 1.98771 A40 2.13611 0.00008 0.00023 0.00012 0.00035 2.13646 A41 2.15923 -0.00017 -0.00023 -0.00020 -0.00043 2.15879 A42 1.92598 0.00002 0.00012 -0.00015 -0.00003 1.92595 A43 2.10957 -0.00002 -0.00007 0.00004 -0.00003 2.10954 A44 2.24740 -0.00000 -0.00007 0.00014 0.00006 2.24746 A45 1.99384 0.00004 -0.00024 0.00032 0.00008 1.99392 A46 2.08494 -0.00002 0.00012 -0.00017 -0.00005 2.08489 A47 2.20432 -0.00002 0.00013 -0.00017 -0.00003 2.20429 A48 2.11051 -0.00000 0.00004 -0.00006 -0.00002 2.11049 A49 2.09096 -0.00002 0.00012 -0.00017 -0.00005 2.09092 A50 2.08171 0.00002 -0.00017 0.00023 0.00007 2.08178 A51 2.10524 -0.00000 0.00012 -0.00015 -0.00003 2.10522 A52 2.09803 0.00002 -0.00019 0.00026 0.00007 2.09810 A53 2.07977 -0.00002 0.00006 -0.00011 -0.00004 2.07972 A54 2.08649 -0.00005 0.00015 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A73 2.07367 0.00003 -0.00009 0.00013 0.00005 2.07372 A74 2.14154 -0.00002 0.00004 -0.00009 -0.00005 2.14150 A75 2.06225 0.00001 -0.00003 0.00007 0.00003 2.06228 A76 2.09766 -0.00000 -0.00002 0.00000 -0.00002 2.09764 A77 2.12327 -0.00001 0.00005 -0.00007 -0.00001 2.12326 A78 2.07895 -0.00001 0.00005 -0.00008 -0.00003 2.07892 A79 2.12375 -0.00001 0.00005 -0.00005 0.00000 2.12375 A80 2.08049 0.00002 -0.00010 0.00013 0.00003 2.08051 A81 2.07863 -0.00003 0.00009 -0.00012 -0.00002 2.07861 A82 2.05545 -0.00001 0.00003 -0.00006 -0.00003 2.05543 A83 2.14903 0.00004 -0.00012 0.00017 0.00005 2.14909 A84 3.13445 0.00063 0.00411 0.00434 0.00845 3.14290 A85 3.13822 0.00025 0.00296 -0.00046 0.00250 3.14071 D1 -0.00047 0.00002 0.00154 -0.00227 -0.00073 -0.00120 D2 3.11760 0.00003 0.00010 0.00039 0.00049 3.11809 D3 0.00771 -0.00003 -0.00153 0.00215 0.00061 0.00832 D4 -3.11257 -0.00001 -0.00057 0.00092 0.00035 -3.11222 D5 1.23272 -0.00001 0.00182 -0.00011 0.00171 1.23444 D6 -0.88729 0.00001 0.00165 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-0.00008 0.00496 D25 3.13791 -0.00001 0.00071 -0.00081 -0.00010 3.13781 D26 -0.00691 -0.00001 -0.00110 0.00172 0.00063 -0.00629 D27 -3.12463 -0.00002 0.00037 -0.00099 -0.00062 -3.12525 D28 0.01323 -0.00001 -0.00014 0.00000 -0.00014 0.01309 D29 -3.14145 -0.00000 0.00036 -0.00064 -0.00028 3.14145 D30 0.94576 0.00004 0.00000 0.00026 0.00026 0.94603 D31 3.07341 -0.00001 0.00041 -0.00041 0.00001 3.07342 D32 -1.09447 -0.00002 0.00013 -0.00010 0.00003 -1.09445 D33 3.06562 0.00005 -0.00056 0.00110 0.00054 3.06616 D34 -1.08992 -0.00000 -0.00015 0.00044 0.00029 -1.08964 D35 1.02538 -0.00001 -0.00044 0.00074 0.00030 1.02569 D36 -1.11234 0.00005 -0.00015 0.00052 0.00036 -1.11197 D37 1.01531 -0.00000 0.00026 -0.00015 0.00011 1.01542 D38 3.13061 -0.00001 -0.00003 0.00016 0.00013 3.13074 D39 -1.01187 -0.00006 0.00041 -0.00051 -0.00009 -1.01196 D40 1.11121 -0.00002 0.00014 -0.00038 -0.00024 1.11097 D41 -3.10697 -0.00005 0.00028 -0.00050 -0.00021 -3.10718 D42 -3.12828 0.00001 0.00027 -0.00003 0.00024 -3.12804 D43 -1.00520 0.00005 0.00000 0.00009 0.00009 -1.00511 D44 1.05981 0.00002 0.00014 -0.00002 0.00012 1.05992 D45 1.05107 -0.00002 0.00047 -0.00045 0.00002 1.05109 D46 -3.10904 0.00002 0.00020 -0.00033 -0.00013 -3.10917 D47 -1.04403 -0.00001 0.00034 -0.00044 -0.00010 -1.04413 D48 -0.02053 -0.00002 -0.00036 -0.00049 -0.00085 -0.02139 D49 -3.12995 -0.00004 -0.00011 -0.00126 -0.00137 -3.13132 D50 2.04874 -0.00003 -0.00050 -0.00038 -0.00088 2.04787 D51 -1.06067 -0.00005 -0.00024 -0.00115 -0.00139 -1.06206 D52 -2.12293 0.00000 -0.00068 -0.00012 -0.00080 -2.12373 D53 1.05084 -0.00002 -0.00043 -0.00088 -0.00131 1.04953 D54 1.01062 -0.00006 -0.00114 0.00107 -0.00006 1.01056 D55 3.10446 -0.00006 -0.00114 0.00102 -0.00011 3.10434 D56 -1.08488 -0.00008 -0.00088 0.00075 -0.00013 -1.08501 D57 -1.12363 0.00008 -0.00135 0.00184 0.00049 -1.12314 D58 0.97020 0.00008 -0.00135 0.00178 0.00044 0.97064 D59 3.06405 0.00007 -0.00109 0.00151 0.00043 3.06447 D60 3.09176 0.00001 -0.00134 0.00149 0.00015 3.09190 D61 -1.09760 0.00001 -0.00134 0.00143 0.00010 -1.09750 D62 0.99625 -0.00001 -0.00108 0.00116 0.00008 0.99633 D63 2.36717 -0.00002 -0.00062 -0.00213 -0.00275 2.36442 D64 -0.80028 -0.00000 -0.00221 0.00081 -0.00140 -0.80168 D65 -1.77615 -0.00003 -0.00054 -0.00251 -0.00305 -1.77920 D66 1.33959 -0.00001 -0.00213 0.00043 -0.00170 1.33788 D67 0.30414 -0.00001 -0.00048 -0.00231 -0.00279 0.30136 D68 -2.86331 0.00000 -0.00207 0.00063 -0.00144 -2.86475 D69 -0.01334 0.00003 0.00129 -0.00170 -0.00041 -0.01375 D70 -3.14079 0.00002 0.00075 -0.00100 -0.00025 -3.14104 D71 3.10479 0.00001 0.00023 -0.00034 -0.00012 3.10467 D72 -0.02266 -0.00000 -0.00031 0.00035 0.00004 -0.02262 D73 2.85642 0.00000 -0.00006 0.00073 0.00067 2.85709 D74 -0.28639 0.00000 -0.00006 0.00074 0.00068 -0.28571 D75 -0.29998 0.00001 0.00050 0.00000 0.00050 -0.29948 D76 2.84040 0.00001 0.00050 0.00001 0.00051 2.84091 D77 3.12886 -0.00000 0.00002 -0.00003 -0.00001 3.12885 D78 -0.03150 0.00001 -0.00023 0.00034 0.00011 -0.03139 D79 -0.01152 -0.00000 0.00002 -0.00004 -0.00002 -0.01154 D80 3.11131 0.00000 -0.00023 0.00033 0.00010 3.11140 D81 -3.13227 -0.00000 0.00002 -0.00004 -0.00002 -3.13229 D82 0.00138 -0.00000 0.00008 -0.00010 -0.00002 0.00136 D83 0.00812 0.00000 0.00002 -0.00003 -0.00001 0.00812 D84 -3.14140 0.00000 0.00008 -0.00009 -0.00001 -3.14142 D85 0.00692 0.00001 -0.00003 0.00009 0.00006 0.00698 D86 3.13920 0.00000 -0.00014 0.00021 0.00006 3.13926 D87 -3.11610 -0.00000 0.00022 -0.00027 -0.00006 -3.11616 D88 0.01617 -0.00000 0.00011 -0.00016 -0.00005 0.01612 D89 3.13890 -0.00002 -0.00010 0.00000 -0.00010 3.13879 D90 0.00114 -0.00001 0.00001 -0.00009 -0.00008 0.00107 D91 0.00657 -0.00001 0.00000 -0.00010 -0.00010 0.00647 D92 -3.13118 -0.00000 0.00012 -0.00020 -0.00008 -3.13126 D93 3.14095 0.00001 0.00014 -0.00007 0.00007 3.14102 D94 0.00296 0.00001 0.00001 0.00005 0.00006 0.00301 D95 -0.00449 0.00001 0.00003 0.00002 0.00005 -0.00444 D96 3.14070 0.00000 -0.00011 0.00014 0.00003 3.14074 D97 -0.00021 -0.00000 -0.00005 0.00004 -0.00001 -0.00022 D98 -3.13382 -0.00000 -0.00010 0.00010 -0.00000 -3.13382 D99 3.13776 0.00000 0.00009 -0.00008 0.00001 3.13777 D100 0.00416 0.00000 0.00004 -0.00002 0.00002 0.00417 D101 -3.11077 -0.00000 -0.00010 -0.00007 -0.00017 -3.11095 D102 0.02600 -0.00000 -0.00028 0.00013 -0.00015 0.02585 D103 0.00013 0.00002 -0.00035 0.00066 0.00032 0.00045 D104 3.13690 0.00002 -0.00052 0.00087 0.00034 3.13724 D105 -0.01959 -0.00002 -0.00037 0.00046 0.00009 -0.01950 D106 3.10928 0.00001 0.00025 -0.00011 0.00014 3.10942 D107 -3.13005 -0.00004 -0.00012 -0.00029 -0.00041 -3.13046 D108 -0.00118 -0.00002 0.00050 -0.00086 -0.00036 -0.00154 D109 3.14038 -0.00000 0.00015 -0.00024 -0.00009 3.14029 D110 0.00105 -0.00001 0.00000 -0.00008 -0.00008 0.00097 D111 0.00362 -0.00001 0.00033 -0.00044 -0.00011 0.00351 D112 -3.13570 -0.00001 0.00018 -0.00029 -0.00011 -3.13581 D113 -3.14050 -0.00001 0.00006 -0.00019 -0.00013 -3.14063 D114 0.00043 0.00000 -0.00006 0.00007 0.00001 0.00044 D115 -0.00119 -0.00000 0.00021 -0.00035 -0.00014 -0.00132 D116 3.13975 0.00000 0.00008 -0.00008 0.00000 3.13975 D117 0.00013 0.00000 -0.00007 0.00017 0.00011 0.00024 D118 3.14048 0.00001 0.00002 0.00014 0.00016 3.14063 D119 -3.14079 -0.00000 0.00006 -0.00010 -0.00004 -3.14083 D120 -0.00045 0.00000 0.00015 -0.00013 0.00001 -0.00043 D121 3.13008 0.00003 0.00032 -0.00012 0.00020 3.13028 D122 0.00106 0.00001 -0.00030 0.00044 0.00015 0.00121 D123 -0.01029 0.00002 0.00024 -0.00009 0.00015 -0.01014 D124 -3.13932 -0.00000 -0.00038 0.00048 0.00010 -3.13922 Item Value Threshold Converged? Maximum Force 0.000627 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.017940 0.000006 NO RMS Displacement 0.002411 0.000004 NO Predicted change in Energy=-3.883932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968967 7.930375 6.659517 2 9 0 -2.010116 10.807703 2.891596 3 9 0 2.347179 9.526471 -0.059123 4 8 0 1.104405 8.406818 4.439899 5 7 0 1.139347 11.165388 5.059600 6 7 0 2.187175 10.891796 5.862528 7 7 0 2.710580 12.547666 4.418207 8 7 0 -0.483745 7.359963 6.491278 9 7 0 3.719825 4.243491 12.042186 10 6 0 3.102250 11.745094 5.443151 11 6 0 1.470060 12.148698 4.203399 12 6 0 -0.084076 10.391602 5.138395 13 6 0 -0.045955 9.171997 4.182344 14 6 0 -1.333135 8.310718 4.366360 15 6 0 -1.312462 7.084251 3.444003 16 6 0 -1.465638 7.859291 5.797844 17 6 0 -2.199765 7.238743 8.029933 18 6 0 -0.878069 7.008765 7.767568 19 6 0 2.942532 4.712393 11.323394 20 6 0 0.107189 6.425028 8.695867 21 6 0 -0.145543 6.369971 10.072785 22 6 0 0.778607 5.806205 10.938103 23 6 0 1.978633 5.295363 10.429240 24 6 0 2.247519 5.352779 9.057468 25 6 0 1.313768 5.915548 8.200134 26 6 0 0.059989 9.664508 2.743932 27 6 0 1.173012 9.351362 1.964748 28 6 0 1.263737 9.841303 0.670961 29 6 0 0.285956 10.642269 0.103689 30 6 0 -0.829391 10.960717 0.872120 31 6 0 -0.920003 10.470052 2.163816 32 1 0 4.082708 11.794446 5.895136 33 1 0 0.783793 12.536112 3.462702 34 1 0 0.971317 7.973152 5.302449 35 1 0 -2.196826 8.934626 4.122299 36 1 0 -2.757645 7.025557 8.929634 37 1 0 -1.062665 6.785339 10.476430 38 1 0 0.581712 5.766721 12.003367 39 1 0 3.179557 4.955652 8.671483 40 1 0 1.511320 5.957315 7.135273 41 1 0 1.962314 8.732770 2.371746 42 1 0 0.399409 11.004263 -0.910990 43 1 0 -1.627676 11.583406 0.485858 44 1 0 -0.929826 11.039897 4.903370 45 1 0 -0.171072 10.051248 6.171765 46 1 0 -0.424550 6.482080 3.647829 47 1 0 -2.200583 6.470943 3.610233 48 1 0 -1.295544 7.393157 2.396435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.836904 0.000000 3 F 8.714875 5.416117 0.000000 4 O 4.663267 4.226314 4.799928 0.000000 5 N 5.468390 3.840222 5.508742 2.827536 0.000000 6 N 5.999250 5.143030 6.079117 3.061270 1.348142 7 N 7.655070 5.257659 5.413517 4.441496 2.188801 8 N 2.555387 5.212910 7.457589 2.797549 4.377829 9 N 9.343777 12.635442 13.275379 9.053645 10.165040 10 C 7.272641 5.790115 5.980589 4.017709 2.082344 11 C 6.597857 3.953571 5.080798 3.767134 1.345120 12 C 4.085834 2.988457 5.802900 2.416557 1.449731 13 C 4.027656 2.863476 4.882907 1.405404 2.479542 14 C 2.842389 2.977947 5.882828 2.440542 3.839648 15 C 3.714763 3.828312 5.623994 2.929546 5.027644 16 C 1.734223 4.175628 7.184784 2.957858 4.273317 17 C 1.716993 6.259070 9.557260 5.017000 5.949041 18 C 2.539488 6.283994 8.831657 4.118026 5.355425 19 C 8.188588 11.522879 12.373014 8.025584 9.172117 20 C 3.984410 7.574985 9.554389 4.799500 6.062904 21 C 4.696486 8.645206 10.901042 6.118867 7.055423 22 C 6.071466 9.876145 11.714938 7.006853 7.962900 23 C 6.755208 10.154412 11.315646 6.805706 7.999664 24 C 6.293321 9.268314 10.027057 5.652948 7.141248 25 C 4.977434 7.947451 9.073149 4.515488 6.119984 26 C 5.245340 2.369395 3.620416 2.355608 2.963103 27 C 6.419973 3.621088 2.346355 2.650140 3.587470 28 C 7.578274 4.072256 1.343871 4.035843 4.585721 29 C 7.805625 3.615486 2.349501 4.946697 5.055985 30 C 6.874207 2.344314 3.607614 4.794894 4.631719 31 C 5.555136 1.353521 4.062793 3.679091 3.620771 32 H 8.077217 6.864213 6.603709 4.739623 3.123652 33 H 6.746529 3.334590 4.889312 4.255440 2.134335 34 H 4.167649 4.768211 5.749109 0.974563 3.205867 35 H 2.835877 2.248980 6.203431 3.358211 4.121273 36 H 2.452913 7.163891 10.635392 6.081204 6.877639 37 H 4.417456 8.637522 11.407835 6.615519 7.305870 38 H 6.770927 10.730958 12.757596 8.028037 8.813198 39 H 7.120486 9.725549 9.889829 5.841499 7.467863 40 H 4.918564 7.344084 8.074458 3.664791 5.618791 41 H 6.583795 4.511740 2.585963 2.262634 3.717455 42 H 8.837835 4.506008 2.589084 5.989637 6.018423 43 H 7.297792 2.556472 4.508599 5.761025 5.361928 44 H 4.112332 2.295251 6.136413 3.359465 2.078854 45 H 3.544604 3.835860 6.740990 2.707462 2.048273 46 H 4.200224 4.668717 5.540062 2.582576 5.135392 47 H 3.466770 4.400023 6.594131 3.919044 5.940843 48 H 4.611162 3.523481 4.883669 3.311043 5.220237 6 7 8 9 10 6 N 0.000000 7 N 2.258743 0.000000 8 N 4.472469 6.435339 0.000000 9 N 9.205278 11.318257 7.628563 0.000000 10 C 1.319606 1.359425 5.760843 10.010130 0.000000 11 C 2.201537 1.320684 5.655415 11.357830 2.089001 12 C 2.435804 3.602414 3.343779 9.996562 3.475269 13 C 3.281401 4.364545 2.967542 10.012412 4.256954 14 C 4.614441 5.857136 2.478039 10.049530 5.712011 15 C 5.709126 6.854403 3.169964 10.359661 6.723819 16 C 4.747980 6.428457 1.301650 8.885653 6.007569 17 C 6.106364 8.083360 2.308003 7.753145 7.423612 18 C 5.301210 7.401084 1.381213 6.860009 6.608984 19 C 8.281101 10.446383 6.488324 1.157893 9.168514 20 C 5.683852 7.909660 2.466480 5.385916 6.917634 21 C 6.604146 8.848481 3.731174 4.831307 7.802155 22 C 7.321801 9.575430 4.876674 3.508822 8.418089 23 C 7.226230 9.447971 5.082659 2.596109 8.229376 24 C 6.394685 8.573422 4.251344 3.508097 7.392939 25 C 5.566892 7.761382 2.870119 4.831795 6.692028 26 C 3.969483 4.259276 4.432739 11.368348 4.568367 27 C 4.312094 4.312764 5.215361 11.581509 4.642328 28 C 5.376675 4.843512 6.564056 12.910175 5.456955 29 C 6.069689 5.303245 7.222691 13.973672 6.136578 30 C 5.831689 5.255905 6.682802 13.805320 6.080081 31 C 4.849009 4.751830 5.346952 12.565041 5.343996 32 H 2.099735 2.152067 6.393162 9.743451 1.080751 33 H 3.229926 2.150727 6.129555 12.288018 3.150100 34 H 3.210993 4.973238 1.976492 8.178552 4.334538 35 H 5.106699 6.101168 3.320583 10.942491 6.141954 36 H 6.986142 8.985997 3.350826 7.706198 8.292646 37 H 6.979436 9.172996 4.067773 5.637800 8.202413 38 H 8.158051 10.394611 5.835816 3.488479 9.226618 39 H 6.641751 8.714871 4.894261 3.487219 7.518286 40 H 5.140599 7.228651 2.522387 5.647342 6.236403 41 H 4.110659 4.393328 4.983809 10.805548 4.450515 42 H 7.006375 6.010320 8.297858 14.983923 6.944731 43 H 6.628724 5.934107 7.430418 14.697579 6.853693 44 H 3.264600 3.970051 4.032660 10.898306 4.128718 45 H 2.522593 4.196545 2.728161 9.128579 3.756945 46 H 5.583152 6.871234 2.976472 9.625609 6.584894 47 H 6.623382 7.854865 3.469627 10.540902 7.700409 48 H 6.031882 6.834145 4.174669 11.318782 6.896552 11 12 13 14 15 11 C 0.000000 12 C 2.525261 0.000000 13 C 3.340582 1.550136 0.000000 14 C 4.755475 2.546814 1.559647 0.000000 15 C 5.828184 3.913881 2.551053 1.534728 0.000000 16 C 5.436873 2.959085 2.519631 1.506815 2.482885 17 C 7.226177 4.772593 4.814594 3.914326 4.673535 18 C 6.681012 4.357357 4.269172 3.670203 4.345988 19 C 10.400054 8.925692 8.933853 8.923542 9.263665 20 C 7.402708 5.331594 5.285943 4.937104 5.480152 21 C 8.393661 6.365964 6.523693 6.143303 6.768504 22 C 9.276937 7.443568 7.592678 7.343014 7.884637 23 C 9.272968 7.630167 7.625678 7.537817 7.926219 24 C 8.387547 6.795970 6.604036 6.601287 6.868948 25 C 7.406111 5.600292 5.347518 5.238393 5.557314 26 C 3.207732 2.506566 1.524079 2.530971 3.005236 27 C 3.595120 3.568530 2.536884 3.623735 3.674993 28 C 4.224306 4.698660 3.806977 4.768900 4.682724 29 C 4.525379 5.054505 4.348251 5.121323 5.135380 30 C 4.218554 4.368122 3.843289 4.414291 4.677064 31 C 3.562324 3.090800 2.554086 3.112009 3.640955 32 H 3.132634 4.461246 5.182350 6.618525 7.569799 33 H 1.081519 2.856584 3.538875 4.811646 5.841013 34 H 4.346474 2.643798 1.930469 2.510123 3.075649 35 H 4.876771 2.760243 2.164763 1.093064 2.160109 36 H 8.152138 5.731642 5.873435 4.950186 5.673108 37 H 8.633147 6.515933 6.807743 6.303403 7.043207 38 H 10.117227 8.304254 8.553261 8.274203 8.864902 39 H 8.638638 7.258344 6.952256 7.082016 7.213579 40 H 6.850606 5.118174 4.634553 4.614793 4.782176 41 H 3.907151 3.820182 2.739403 3.875126 3.819884 42 H 5.349112 6.099522 5.431168 6.173112 6.104340 43 H 4.871923 5.044720 4.688362 5.084834 5.393735 44 H 2.734749 1.091245 2.188642 2.810597 4.233591 45 H 3.311658 1.091450 2.178654 2.763933 4.188857 46 H 6.000730 4.197865 2.768519 2.164654 1.092036 47 H 6.786926 4.710249 3.502203 2.170015 1.092034 48 H 5.790410 4.239890 2.813399 2.173461 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430276 0.000000 18 C 2.224510 1.366970 0.000000 19 C 7.737353 6.608521 5.702123 0.000000 20 C 3.595752 2.535279 1.474185 4.228023 0.000000 21 C 4.715490 3.024539 2.501735 3.721263 1.401003 22 C 5.972777 4.402309 3.773992 2.455085 2.421026 23 C 6.315580 5.195422 4.263916 1.438217 2.789807 24 C 5.540333 4.938727 3.765027 2.455108 2.421050 25 C 4.156228 3.758289 2.487245 3.722258 1.400412 26 C 3.861700 6.239602 5.759327 10.316960 6.776577 27 C 4.886858 7.254327 6.585395 10.594125 7.416696 28 C 6.137002 8.539534 7.935518 11.941457 8.798163 29 C 6.575443 8.977090 8.561095 12.965439 9.573015 30 C 5.855460 8.183233 7.947799 12.747474 9.091792 31 C 4.507765 6.818392 6.586676 11.487718 7.751454 32 H 6.802871 8.048680 7.142692 8.995636 7.244274 33 H 5.690825 7.604166 7.200363 11.298726 8.073981 34 H 2.489404 4.246679 3.229099 7.125308 3.828667 35 H 2.120951 4.259769 4.328516 9.802858 5.702990 36 H 3.488912 1.079880 2.209862 6.600972 2.936420 37 H 4.817149 2.735675 2.724321 4.588688 2.160737 38 H 6.861414 5.068692 4.649260 2.673470 3.405597 39 H 6.186013 5.878877 4.636449 2.673572 3.405746 40 H 3.777368 4.026739 2.685986 4.597668 2.150765 41 H 4.924629 7.181233 6.336787 9.861859 6.982956 42 H 7.640530 10.043652 9.639156 13.990541 10.646431 43 H 6.489413 8.724474 8.632066 13.621667 9.850019 44 H 3.347153 5.083002 4.945335 9.810666 6.062627 45 H 2.573012 3.934281 3.507582 8.045941 4.426962 46 H 2.757379 4.788190 4.177958 8.566407 5.076288 47 H 2.693195 4.485897 4.395650 9.435941 5.584944 48 H 3.437411 5.707693 5.401029 10.239061 6.525932 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407066 1.399987 0.000000 24 C 2.791469 2.429009 1.399055 0.000000 25 C 2.417212 2.791922 2.407402 1.386947 0.000000 26 C 8.037929 9.085558 9.046246 7.952172 6.737715 27 C 8.738853 9.656335 9.420604 8.212790 7.120722 28 C 10.120797 11.042264 10.788913 9.562854 8.491320 29 C 10.854566 11.874963 11.750385 10.582844 9.431368 30 C 10.305088 11.422726 11.459484 10.388276 9.151320 31 C 8.942161 10.080915 10.173333 9.151072 7.884819 32 H 8.047099 8.497508 8.198982 7.406979 6.895034 33 H 9.087253 10.058494 10.118732 9.221940 8.158187 34 H 5.154966 6.040976 5.871049 4.753442 3.570376 35 H 6.796580 8.068173 8.393819 7.545709 6.169915 36 H 2.925690 4.245686 5.260677 5.278845 4.282605 37 H 1.084698 2.135914 3.386996 3.875951 3.403747 38 H 2.149408 1.084026 2.156720 3.409484 3.875904 39 H 3.875595 3.409629 2.155767 1.084154 2.150520 40 H 3.397714 3.875721 3.392164 2.145294 1.083835 41 H 8.326578 9.129536 8.760094 7.496971 6.505956 42 H 11.933858 12.944675 12.793994 11.607107 10.475860 43 H 11.012983 12.182597 12.305112 11.283189 10.014328 44 H 7.010432 8.168738 8.484930 7.726278 6.493175 45 H 5.363805 6.452926 6.735410 6.021003 4.839736 46 H 6.431989 7.419737 7.291853 6.138361 4.905731 47 H 6.782181 7.938208 8.083730 7.120975 5.807437 48 H 7.829161 8.932000 8.924513 7.815741 6.532592 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403638 1.386419 0.000000 29 C 2.824529 2.432457 1.385424 0.000000 30 C 2.444348 2.791680 2.382171 1.391365 0.000000 31 C 1.394926 2.381555 2.718946 2.393349 1.384718 32 H 5.536153 5.466529 6.249269 7.020235 7.074921 33 H 3.047398 3.540903 3.909752 3.888117 3.434436 34 H 3.199565 3.616683 5.002618 5.883962 5.638787 35 H 2.743326 4.022997 4.970845 5.022896 4.066767 36 H 7.291504 8.328810 9.607582 10.012064 9.172087 37 H 8.327153 9.166867 10.530825 11.148472 10.475255 38 H 10.059924 10.675821 12.061957 12.863156 12.364201 39 H 8.187850 8.266123 9.568088 10.682585 10.628384 40 H 5.927353 6.194218 7.545462 8.537768 8.351051 41 H 2.150698 1.082267 2.146980 3.405942 3.873790 42 H 3.907506 3.405937 2.145252 1.083275 2.165947 43 H 3.410173 3.874660 3.380748 2.166514 1.083604 44 H 2.744923 3.988556 4.915449 4.967210 4.033279 45 H 3.457311 4.471622 5.688726 6.113897 5.417265 46 H 3.343599 3.690223 4.795460 5.511163 5.284566 47 H 4.007433 4.731340 5.656869 5.989882 5.434657 48 H 2.667818 3.180359 3.939619 4.279550 3.907469 31 32 33 34 35 31 C 0.000000 32 H 6.379959 0.000000 33 H 2.976345 4.165290 0.000000 34 H 4.434255 4.963297 4.923458 0.000000 35 H 2.797046 7.124189 4.721215 3.514871 0.000000 36 H 7.811387 8.873608 8.532019 5.287681 5.202839 37 H 9.093789 8.517879 9.255981 5.684897 6.802994 38 H 11.008779 9.268275 10.899929 7.065580 8.936841 39 H 9.463864 7.435919 9.504444 5.033092 8.089055 40 H 7.140834 6.497851 7.569521 2.777489 5.629631 41 H 3.371815 5.126813 4.128500 3.185611 4.517038 42 H 3.388313 7.779102 4.650107 6.936969 6.029746 43 H 2.134456 7.868501 3.947713 6.556543 4.534719 44 H 2.798209 5.165118 2.692708 3.630225 2.578280 45 H 4.098774 4.605422 3.798071 2.525717 3.090443 46 H 4.283887 7.320314 6.176218 2.628595 3.062852 47 H 4.441270 8.546357 6.761253 3.896303 2.516338 48 H 3.108444 7.780607 5.648943 3.730948 2.483353 36 37 38 39 40 36 H 0.000000 37 H 2.307215 0.000000 38 H 4.709969 2.464365 0.000000 39 H 6.292974 4.960044 4.302102 0.000000 40 H 4.752361 4.298179 4.959721 2.479170 0.000000 41 H 8.258238 8.867293 10.172101 7.445468 5.531523 42 H 11.074068 12.231529 13.937205 11.667849 9.562969 43 H 9.661686 11.097396 13.090769 11.577611 9.258559 44 H 5.972156 7.012696 8.972240 8.252499 6.064093 45 H 4.842624 5.476425 7.275399 6.590933 4.529798 46 H 5.799670 6.865053 8.446261 6.368412 4.023089 47 H 5.377170 6.966948 8.870276 7.540442 5.144701 48 H 6.704891 8.106170 9.922829 8.083575 5.691811 41 42 43 44 45 41 H 0.000000 42 H 4.287039 0.000000 43 H 4.956887 2.528966 0.000000 44 H 4.482905 5.964472 4.505198 0.000000 45 H 4.553007 7.169317 6.066197 1.778191 0.000000 46 H 3.520102 6.473938 6.121200 4.754511 4.378751 47 H 4.896879 6.910311 6.018905 4.915523 4.847571 48 H 3.522614 5.181892 4.617228 4.440403 4.752157 46 47 48 46 H 0.000000 47 H 1.776465 0.000000 48 H 1.776141 1.772817 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356318 0.0723406 0.0650621 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8034464211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.002299 0.001080 -0.001219 Rot= 1.000000 -0.000037 -0.000039 0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2235 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1281 224. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88292906 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032541 -0.000082184 -0.000019660 2 9 0.000043117 -0.000029869 -0.000022350 3 9 0.000063187 -0.000019782 -0.000028604 4 8 0.000028729 -0.000057176 0.000082993 5 7 0.000133777 0.000095379 -0.000059138 6 7 -0.000042929 -0.000037900 0.000096929 7 7 0.000044848 0.000100549 -0.000066857 8 7 0.000075536 -0.000073896 -0.000045344 9 7 0.000014693 -0.000070583 0.000099586 10 6 -0.000111351 -0.000076886 -0.000017213 11 6 0.000013092 -0.000020472 -0.000020521 12 6 -0.000076148 -0.000028093 0.000032935 13 6 0.000018942 0.000071494 -0.000062353 14 6 -0.000128362 -0.000060424 -0.000019342 15 6 0.000055005 0.000006299 -0.000008555 16 6 -0.000014086 0.000138293 0.000028771 17 6 0.000010326 0.000104045 0.000007382 18 6 -0.000018377 -0.000036990 -0.000035823 19 6 0.000016855 0.000121213 -0.000174950 20 6 -0.000022237 -0.000007632 -0.000006988 21 6 -0.000039374 0.000027612 0.000035799 22 6 -0.000001027 -0.000014361 0.000062351 23 6 -0.000058490 -0.000024557 0.000044958 24 6 0.000087730 -0.000042311 -0.000013717 25 6 0.000031437 -0.000000085 -0.000017073 26 6 -0.000027256 0.000038830 0.000046939 27 6 0.000001641 0.000028216 -0.000033722 28 6 -0.000021042 0.000005648 0.000045178 29 6 -0.000053150 0.000001021 0.000027995 30 6 -0.000003156 0.000017564 -0.000039258 31 6 -0.000001988 0.000004284 0.000042966 32 1 -0.000011722 -0.000001344 -0.000001736 33 1 -0.000021090 -0.000001253 0.000025821 34 1 0.000032391 -0.000008259 0.000000870 35 1 -0.000003740 -0.000061792 0.000011050 36 1 -0.000001069 0.000007276 0.000004715 37 1 0.000012525 -0.000016876 -0.000002028 38 1 -0.000015585 0.000004439 -0.000010153 39 1 -0.000006363 0.000003761 -0.000011394 40 1 0.000000531 -0.000001809 0.000011720 41 1 0.000007887 -0.000014198 -0.000009292 42 1 -0.000002317 0.000007212 -0.000009518 43 1 0.000011769 0.000000174 -0.000004686 44 1 0.000021600 -0.000018253 0.000048129 45 1 0.000000101 0.000010746 -0.000018369 46 1 -0.000014860 -0.000019263 -0.000006249 47 1 0.000006748 0.000021136 -0.000000447 48 1 -0.000004205 0.000011059 0.000008254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174950 RMS 0.000046425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121170 RMS 0.000029013 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= -3.36D-06 DEPred=-3.88D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 3.5676D-01 3.5108D-02 Trust test= 8.65D-01 RLast= 1.17D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00284 0.00314 0.00759 0.00944 Eigenvalues --- 0.01083 0.01104 0.01258 0.01500 0.01588 Eigenvalues --- 0.01728 0.01737 0.01794 0.01910 0.02097 Eigenvalues --- 0.02104 0.02151 0.02157 0.02185 0.02186 Eigenvalues --- 0.02202 0.02206 0.02209 0.02213 0.02216 Eigenvalues --- 0.02232 0.02235 0.02246 0.02254 0.02265 Eigenvalues --- 0.02268 0.02369 0.02457 0.02522 0.02552 Eigenvalues --- 0.02951 0.03838 0.04476 0.04702 0.04990 Eigenvalues --- 0.05442 0.05523 0.05619 0.05661 0.05860 Eigenvalues --- 0.07026 0.07868 0.08413 0.09434 0.12686 Eigenvalues --- 0.15627 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16048 0.16077 0.16386 0.17503 Eigenvalues --- 0.18598 0.19241 0.20536 0.22031 0.22213 Eigenvalues --- 0.22527 0.23002 0.23393 0.23527 0.23707 Eigenvalues --- 0.24011 0.24457 0.24629 0.24857 0.24995 Eigenvalues --- 0.25001 0.25012 0.25182 0.25630 0.26057 Eigenvalues --- 0.26335 0.28311 0.29033 0.29383 0.30381 Eigenvalues --- 0.30806 0.33052 0.34107 0.34511 0.34542 Eigenvalues --- 0.34595 0.34640 0.34771 0.34996 0.35355 Eigenvalues --- 0.35412 0.35493 0.35516 0.35545 0.35563 Eigenvalues --- 0.35602 0.35747 0.35802 0.36053 0.36619 Eigenvalues --- 0.38535 0.38874 0.39867 0.41927 0.42546 Eigenvalues --- 0.43059 0.43294 0.45441 0.45792 0.46486 Eigenvalues --- 0.46732 0.46857 0.46999 0.47086 0.47357 Eigenvalues --- 0.47860 0.48165 0.48310 0.50286 0.52671 Eigenvalues --- 0.52846 0.53836 0.54177 0.56380 0.59995 Eigenvalues --- 0.64485 0.65678 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.52478888D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24105 0.09617 0.12972 -0.35264 -0.19227 RFO-DIIS coefs: 0.03817 0.01959 0.02998 -0.00978 Iteration 1 RMS(Cart)= 0.00482604 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27721 -0.00000 -0.00008 -0.00003 -0.00011 3.27710 R2 3.24465 -0.00002 -0.00001 -0.00002 -0.00003 3.24462 R3 2.55778 -0.00005 0.00009 -0.00008 0.00001 2.55779 R4 2.53955 0.00007 -0.00021 0.00013 -0.00008 2.53947 R5 2.65583 0.00010 -0.00039 0.00032 -0.00007 2.65576 R6 1.84166 0.00000 -0.00005 0.00003 -0.00002 1.84164 R7 2.54762 -0.00006 0.00022 -0.00036 -0.00014 2.54748 R8 2.54191 0.00000 -0.00006 0.00018 0.00012 2.54203 R9 2.73959 0.00005 -0.00006 0.00008 0.00002 2.73962 R10 2.49369 -0.00002 0.00006 -0.00006 -0.00000 2.49369 R11 2.56894 0.00007 -0.00006 0.00014 0.00009 2.56903 R12 2.49573 -0.00000 0.00022 -0.00030 -0.00008 2.49565 R13 2.45976 0.00005 0.00004 0.00005 0.00009 2.45986 R14 2.61011 0.00001 0.00003 -0.00004 -0.00001 2.61010 R15 2.18810 0.00010 -0.00001 0.00006 0.00005 2.18815 R16 2.04232 -0.00001 0.00011 -0.00012 -0.00002 2.04231 R17 2.04378 -0.00001 0.00002 -0.00003 -0.00001 2.04377 R18 2.92933 0.00002 0.00019 -0.00002 0.00016 2.92950 R19 2.06215 -0.00004 -0.00002 -0.00006 -0.00008 2.06207 R20 2.06254 -0.00002 0.00003 -0.00004 -0.00001 2.06253 R21 2.94730 0.00008 0.00017 0.00015 0.00032 2.94763 R22 2.88009 -0.00000 0.00028 -0.00014 0.00015 2.88024 R23 2.90022 -0.00002 0.00000 -0.00001 -0.00001 2.90020 R24 2.84747 -0.00005 0.00020 -0.00032 -0.00012 2.84735 R25 2.06559 -0.00003 -0.00005 -0.00007 -0.00012 2.06547 R26 2.06365 -0.00000 0.00002 -0.00001 0.00001 2.06366 R27 2.06364 -0.00002 -0.00007 -0.00001 -0.00008 2.06356 R28 2.06414 -0.00001 0.00006 -0.00005 0.00001 2.06415 R29 2.58320 0.00002 -0.00001 0.00006 0.00006 2.58326 R30 2.04068 0.00000 0.00004 -0.00002 0.00002 2.04070 R31 2.78581 0.00003 -0.00007 0.00010 0.00004 2.78584 R32 2.71784 -0.00005 -0.00009 -0.00005 -0.00014 2.71769 R33 2.64751 0.00005 0.00011 0.00003 0.00015 2.64766 R34 2.64640 0.00005 0.00015 0.00000 0.00015 2.64655 R35 2.61893 0.00002 -0.00015 0.00010 -0.00006 2.61888 R36 2.04978 -0.00002 0.00001 -0.00004 -0.00003 2.04975 R37 2.64559 0.00004 0.00020 -0.00002 0.00017 2.64576 R38 2.04851 -0.00001 0.00005 -0.00003 0.00001 2.04853 R39 2.64383 0.00002 0.00009 -0.00001 0.00008 2.64391 R40 2.62095 0.00001 -0.00014 0.00009 -0.00005 2.62090 R41 2.04875 -0.00000 0.00007 -0.00004 0.00003 2.04878 R42 2.04815 -0.00001 0.00001 -0.00003 -0.00003 2.04813 R43 2.63480 0.00003 -0.00000 0.00001 0.00001 2.63481 R44 2.63603 -0.00003 0.00003 -0.00003 -0.00001 2.63602 R45 2.61995 -0.00001 0.00015 -0.00008 0.00007 2.62002 R46 2.04519 0.00001 -0.00003 0.00005 0.00002 2.04521 R47 2.61807 0.00003 0.00003 0.00003 0.00007 2.61814 R48 2.62930 -0.00003 0.00000 -0.00004 -0.00004 2.62926 R49 2.04709 0.00001 0.00001 0.00002 0.00003 2.04712 R50 2.61674 0.00003 -0.00007 0.00005 -0.00001 2.61673 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00001 2.04771 A1 1.56251 -0.00002 0.00027 -0.00026 0.00000 1.56251 A2 1.86784 0.00006 -0.00055 0.00082 0.00027 1.86811 A3 1.91385 0.00008 -0.00061 0.00075 0.00014 1.91399 A4 2.11206 -0.00008 0.00078 -0.00078 -0.00000 2.11206 A5 2.25526 0.00001 -0.00007 -0.00000 -0.00007 2.25518 A6 1.79104 -0.00008 0.00119 -0.00136 -0.00016 1.79088 A7 1.78739 -0.00008 0.00095 -0.00106 -0.00011 1.78729 A8 1.95460 -0.00005 0.00003 -0.00019 -0.00016 1.95444 A9 2.00598 0.00009 -0.00134 0.00150 0.00016 2.00614 A10 2.12435 -0.00005 0.00065 -0.00080 -0.00015 2.12420 A11 2.15284 -0.00004 0.00068 -0.00070 -0.00002 2.15282 A12 1.92649 0.00000 -0.00019 0.00016 -0.00003 1.92646 A13 2.14336 -0.00002 -0.00011 0.00001 -0.00010 2.14325 A14 2.21330 0.00002 0.00031 -0.00017 0.00014 2.21344 A15 1.94514 -0.00009 -0.00008 -0.00014 -0.00022 1.94492 A16 1.90207 0.00002 0.00009 0.00007 0.00015 1.90223 A17 1.85997 0.00003 0.00039 -0.00022 0.00017 1.86014 A18 1.93226 0.00004 -0.00015 0.00040 0.00025 1.93251 A19 1.91830 0.00002 -0.00003 -0.00013 -0.00015 1.91814 A20 1.90434 -0.00003 -0.00020 -0.00001 -0.00021 1.90413 A21 1.91289 -0.00001 0.00011 -0.00032 -0.00022 1.91268 A22 1.93184 -0.00002 0.00023 -0.00016 0.00006 1.93190 A23 1.86712 0.00003 0.00004 0.00014 0.00019 1.86730 A24 1.91922 0.00003 0.00003 0.00006 0.00009 1.91931 A25 1.90662 -0.00004 -0.00005 0.00005 0.00000 1.90662 A26 1.92536 0.00001 -0.00036 0.00023 -0.00012 1.92523 A27 1.93830 0.00001 -0.00030 0.00015 -0.00015 1.93815 A28 1.92848 -0.00008 0.00045 -0.00099 -0.00054 1.92794 A29 1.88659 0.00004 -0.00030 0.00053 0.00024 1.88683 A30 1.90998 0.00006 0.00015 0.00020 0.00036 1.91033 A31 1.90985 -0.00003 -0.00011 0.00010 -0.00001 1.90984 A32 1.88982 0.00000 0.00010 0.00001 0.00011 1.88993 A33 1.91712 0.00004 -0.00029 0.00036 0.00008 1.91720 A34 1.92450 -0.00003 0.00009 -0.00019 -0.00010 1.92441 A35 1.92900 -0.00002 0.00015 -0.00017 -0.00001 1.92898 A36 1.89986 -0.00001 -0.00000 -0.00004 -0.00004 1.89982 A37 1.89901 0.00000 -0.00006 0.00009 0.00003 1.89905 A38 1.89380 0.00001 0.00010 -0.00006 0.00004 1.89383 A39 1.98771 0.00004 -0.00020 0.00031 0.00011 1.98782 A40 2.13646 0.00001 0.00058 -0.00000 0.00057 2.13703 A41 2.15879 -0.00005 -0.00037 -0.00029 -0.00067 2.15812 A42 1.92595 0.00002 -0.00028 0.00024 -0.00005 1.92591 A43 2.10954 -0.00001 0.00010 -0.00014 -0.00004 2.10951 A44 2.24746 -0.00001 0.00016 -0.00010 0.00006 2.24752 A45 1.99392 0.00001 0.00019 -0.00009 0.00010 1.99402 A46 2.08489 0.00000 -0.00010 0.00004 -0.00006 2.08483 A47 2.20429 -0.00001 -0.00009 0.00005 -0.00004 2.20425 A48 2.11049 0.00001 -0.00008 0.00008 -0.00001 2.11048 A49 2.09092 -0.00001 -0.00005 -0.00002 -0.00007 2.09084 A50 2.08178 0.00001 0.00014 -0.00005 0.00008 2.08186 A51 2.10522 -0.00001 -0.00008 0.00002 -0.00006 2.10516 A52 2.09810 0.00001 0.00010 -0.00001 0.00009 2.09819 A53 2.07972 -0.00000 -0.00002 -0.00001 -0.00003 2.07969 A54 2.08642 -0.00002 -0.00003 -0.00004 -0.00007 2.08635 A55 2.10281 -0.00001 -0.00003 -0.00003 -0.00005 2.10276 A56 2.09392 0.00003 0.00006 0.00006 0.00012 2.09404 A57 2.09025 0.00001 -0.00005 0.00000 -0.00005 2.09020 A58 2.09141 -0.00005 -0.00003 -0.00008 -0.00011 2.09130 A59 2.10152 0.00004 0.00008 0.00007 0.00016 2.10168 A60 2.08673 -0.00004 -0.00003 -0.00008 -0.00011 2.08663 A61 2.09356 0.00003 0.00006 0.00007 0.00013 2.09369 A62 2.10289 0.00000 -0.00003 0.00001 -0.00002 2.10286 A63 2.10465 0.00001 -0.00008 0.00007 -0.00000 2.10465 A64 2.08382 -0.00000 0.00014 -0.00010 0.00004 2.08386 A65 2.09468 -0.00001 -0.00006 0.00002 -0.00004 2.09464 A66 2.10638 0.00003 0.00013 -0.00007 0.00006 2.10645 A67 2.12973 -0.00001 -0.00005 0.00006 0.00001 2.12974 A68 2.04667 -0.00002 -0.00006 -0.00000 -0.00007 2.04660 A69 2.08791 0.00001 0.00007 0.00001 0.00008 2.08799 A70 2.09486 0.00001 -0.00017 0.00009 -0.00009 2.09477 A71 2.10040 -0.00002 0.00010 -0.00009 0.00001 2.10042 A72 2.06797 -0.00001 0.00009 -0.00006 0.00003 2.06800 A73 2.07372 0.00002 0.00002 0.00006 0.00009 2.07381 A74 2.14150 -0.00001 -0.00012 -0.00000 -0.00012 2.14138 A75 2.06228 0.00001 0.00007 0.00002 0.00009 2.06237 A76 2.09764 -0.00000 -0.00011 0.00003 -0.00008 2.09756 A77 2.12326 -0.00001 0.00004 -0.00005 -0.00001 2.12325 A78 2.07892 -0.00001 -0.00002 -0.00004 -0.00006 2.07887 A79 2.12375 -0.00001 0.00007 -0.00004 0.00002 2.12377 A80 2.08051 0.00002 -0.00005 0.00008 0.00004 2.08055 A81 2.07861 -0.00003 -0.00006 -0.00000 -0.00006 2.07855 A82 2.05543 0.00001 -0.00001 -0.00001 -0.00002 2.05541 A83 2.14909 0.00002 0.00007 0.00001 0.00008 2.14917 A84 3.14290 -0.00012 0.00070 -0.00235 -0.00165 3.14125 A85 3.14071 0.00008 0.00045 0.00293 0.00337 3.14409 D1 -0.00120 0.00006 0.00118 -0.00018 0.00100 -0.00020 D2 3.11809 0.00004 0.00137 0.00038 0.00175 3.11984 D3 0.00832 -0.00006 -0.00100 -0.00010 -0.00110 0.00722 D4 -3.11222 -0.00002 -0.00027 0.00006 -0.00021 -3.11243 D5 1.23444 0.00001 0.00307 -0.00014 0.00293 1.23737 D6 -0.88538 -0.00000 0.00282 0.00010 0.00292 -0.88246 D7 -2.98358 -0.00002 0.00310 -0.00018 0.00292 -2.98066 D8 0.00635 -0.00002 -0.00055 0.00023 -0.00032 0.00602 D9 3.08568 -0.00002 0.00091 -0.00026 0.00065 3.08633 D10 -0.00748 0.00001 0.00046 -0.00021 0.00026 -0.00722 D11 -3.14074 0.00001 -0.00021 0.00028 0.00007 -3.14067 D12 -3.08019 0.00001 -0.00119 0.00036 -0.00082 -3.08101 D13 0.06974 0.00002 -0.00187 0.00085 -0.00101 0.06872 D14 -1.57098 -0.00000 -0.00114 0.00054 -0.00061 -1.57159 D15 2.57462 -0.00001 -0.00096 0.00007 -0.00089 2.57373 D16 0.52182 -0.00001 -0.00098 0.00017 -0.00081 0.52101 D17 1.49491 -0.00001 0.00062 -0.00004 0.00058 1.49549 D18 -0.64268 -0.00001 0.00080 -0.00050 0.00030 -0.64238 D19 -2.69547 -0.00001 0.00078 -0.00040 0.00038 -2.69509 D20 -0.00339 0.00002 0.00049 -0.00019 0.00030 -0.00309 D21 3.13158 0.00001 -0.00003 0.00019 0.00016 3.13175 D22 -0.00089 -0.00001 -0.00023 0.00008 -0.00015 -0.00104 D23 -3.13574 0.00000 0.00030 -0.00031 -0.00001 -3.13575 D24 0.00496 0.00000 -0.00014 0.00008 -0.00007 0.00489 D25 3.13781 -0.00000 0.00056 -0.00044 0.00013 3.13794 D26 -0.00629 -0.00004 -0.00101 0.00040 -0.00060 -0.00689 D27 -3.12525 -0.00002 -0.00123 -0.00016 -0.00139 -3.12664 D28 0.01309 -0.00001 0.00022 -0.00050 -0.00028 0.01281 D29 3.14145 0.00000 0.00031 -0.00030 0.00000 3.14146 D30 0.94603 0.00002 0.00213 -0.00012 0.00201 0.94804 D31 3.07342 0.00000 0.00249 -0.00049 0.00200 3.07542 D32 -1.09445 0.00001 0.00204 -0.00013 0.00191 -1.09254 D33 3.06616 0.00001 0.00208 0.00016 0.00223 3.06839 D34 -1.08964 -0.00001 0.00245 -0.00022 0.00223 -1.08741 D35 1.02569 0.00000 0.00199 0.00014 0.00213 1.02782 D36 -1.11197 0.00002 0.00171 0.00032 0.00203 -1.10994 D37 1.01542 0.00000 0.00208 -0.00006 0.00203 1.01744 D38 3.13074 0.00001 0.00163 0.00031 0.00193 3.13267 D39 -1.01196 -0.00003 0.00086 0.00010 0.00096 -1.01100 D40 1.11097 0.00000 0.00116 -0.00021 0.00094 1.11191 D41 -3.10718 -0.00002 0.00136 -0.00045 0.00091 -3.10627 D42 -3.12804 -0.00002 0.00056 0.00057 0.00113 -3.12691 D43 -1.00511 0.00001 0.00086 0.00026 0.00111 -1.00400 D44 1.05992 -0.00001 0.00106 0.00003 0.00108 1.06101 D45 1.05109 0.00000 0.00083 0.00032 0.00115 1.05224 D46 -3.10917 0.00003 0.00113 0.00000 0.00113 -3.10803 D47 -1.04413 0.00001 0.00133 -0.00023 0.00110 -1.04303 D48 -0.02139 0.00001 0.00136 -0.00002 0.00133 -0.02005 D49 -3.13132 0.00001 0.00086 0.00013 0.00098 -3.13033 D50 2.04787 -0.00001 0.00148 -0.00030 0.00118 2.04905 D51 -1.06206 -0.00001 0.00098 -0.00015 0.00083 -1.06123 D52 -2.12373 0.00001 0.00126 -0.00004 0.00122 -2.12251 D53 1.04953 0.00001 0.00076 0.00011 0.00087 1.05039 D54 1.01056 -0.00002 -0.00055 0.00064 0.00009 1.01065 D55 3.10434 -0.00002 -0.00068 0.00071 0.00003 3.10437 D56 -1.08501 -0.00004 -0.00040 0.00040 0.00001 -1.08501 D57 -1.12314 0.00003 -0.00103 0.00165 0.00062 -1.12252 D58 0.97064 0.00004 -0.00115 0.00171 0.00056 0.97120 D59 3.06447 0.00002 -0.00087 0.00141 0.00054 3.06501 D60 3.09190 0.00001 -0.00117 0.00146 0.00029 3.09219 D61 -1.09750 0.00001 -0.00130 0.00152 0.00023 -1.09727 D62 0.99633 -0.00000 -0.00102 0.00122 0.00020 0.99653 D63 2.36442 -0.00001 -0.00542 -0.00064 -0.00605 2.35836 D64 -0.80168 -0.00002 -0.00519 -0.00002 -0.00521 -0.80690 D65 -1.77920 -0.00001 -0.00540 -0.00096 -0.00636 -1.78555 D66 1.33788 -0.00002 -0.00517 -0.00034 -0.00551 1.33237 D67 0.30136 -0.00001 -0.00538 -0.00072 -0.00610 0.29526 D68 -2.86475 -0.00002 -0.00515 -0.00010 -0.00526 -2.87001 D69 -0.01375 0.00005 0.00067 0.00035 0.00102 -0.01273 D70 -3.14104 0.00004 0.00057 0.00014 0.00071 -3.14033 D71 3.10467 0.00001 -0.00013 0.00017 0.00004 3.10471 D72 -0.02262 -0.00001 -0.00023 -0.00003 -0.00026 -0.02289 D73 2.85709 -0.00000 0.00082 0.00024 0.00106 2.85815 D74 -0.28571 -0.00000 0.00077 0.00034 0.00111 -0.28460 D75 -0.29948 0.00001 0.00092 0.00046 0.00138 -0.29810 D76 2.84091 0.00001 0.00088 0.00056 0.00143 2.84234 D77 3.12885 0.00000 -0.00012 0.00013 0.00001 3.12887 D78 -0.03139 0.00001 -0.00003 0.00021 0.00019 -0.03120 D79 -0.01154 -0.00000 -0.00007 0.00003 -0.00004 -0.01158 D80 3.11140 0.00000 0.00002 0.00011 0.00014 3.11154 D81 -3.13229 -0.00000 0.00005 -0.00012 -0.00007 -3.13236 D82 0.00136 -0.00000 -0.00001 -0.00006 -0.00007 0.00129 D83 0.00812 -0.00000 0.00000 -0.00002 -0.00002 0.00810 D84 -3.14142 -0.00000 -0.00005 0.00004 -0.00002 -3.14143 D85 0.00698 0.00000 0.00006 0.00004 0.00010 0.00708 D86 3.13926 0.00000 0.00013 -0.00003 0.00010 3.13936 D87 -3.11616 -0.00000 -0.00003 -0.00004 -0.00007 -3.11623 D88 0.01612 -0.00000 0.00004 -0.00011 -0.00007 0.01604 D89 3.13879 -0.00001 0.00011 -0.00025 -0.00013 3.13866 D90 0.00107 -0.00000 0.00001 -0.00012 -0.00011 0.00096 D91 0.00647 -0.00000 0.00005 -0.00018 -0.00013 0.00634 D92 -3.13126 -0.00000 -0.00005 -0.00006 -0.00011 -3.13137 D93 3.14102 0.00001 -0.00018 0.00026 0.00008 3.14110 D94 0.00301 0.00000 -0.00009 0.00014 0.00005 0.00307 D95 -0.00444 0.00000 -0.00008 0.00014 0.00006 -0.00438 D96 3.14074 0.00000 0.00001 0.00002 0.00003 3.14077 D97 -0.00022 -0.00000 0.00007 -0.00007 0.00000 -0.00021 D98 -3.13382 -0.00000 0.00013 -0.00012 0.00001 -3.13381 D99 3.13777 0.00000 -0.00002 0.00005 0.00003 3.13780 D100 0.00417 0.00000 0.00003 -0.00000 0.00003 0.00420 D101 -3.11095 -0.00000 -0.00034 0.00010 -0.00023 -3.11118 D102 0.02585 0.00001 -0.00036 0.00030 -0.00006 0.02579 D103 0.00045 -0.00000 0.00014 -0.00004 0.00010 0.00055 D104 3.13724 0.00001 0.00012 0.00016 0.00028 3.13752 D105 -0.01950 -0.00000 0.00045 -0.00019 0.00027 -0.01923 D106 3.10942 0.00000 0.00018 -0.00003 0.00015 3.10957 D107 -3.13046 -0.00000 -0.00003 -0.00004 -0.00007 -3.13053 D108 -0.00154 0.00000 -0.00031 0.00011 -0.00019 -0.00174 D109 3.14029 0.00000 -0.00011 0.00014 0.00003 3.14032 D110 0.00097 -0.00000 0.00017 -0.00015 0.00002 0.00099 D111 0.00351 -0.00000 -0.00009 -0.00005 -0.00015 0.00336 D112 -3.13581 -0.00001 0.00019 -0.00035 -0.00015 -3.13596 D113 -3.14063 0.00000 -0.00003 -0.00004 -0.00007 -3.14070 D114 0.00044 -0.00000 0.00014 -0.00019 -0.00005 0.00039 D115 -0.00132 0.00000 -0.00032 0.00025 -0.00006 -0.00139 D116 3.13975 0.00000 -0.00014 0.00010 -0.00004 3.13971 D117 0.00024 -0.00000 0.00015 -0.00017 -0.00002 0.00022 D118 3.14063 -0.00000 0.00019 -0.00019 -0.00000 3.14063 D119 -3.14083 -0.00000 -0.00003 -0.00001 -0.00004 -3.14087 D120 -0.00043 -0.00000 0.00001 -0.00003 -0.00002 -0.00046 D121 3.13028 0.00001 -0.00011 0.00014 0.00004 3.13032 D122 0.00121 0.00000 0.00017 -0.00001 0.00016 0.00136 D123 -0.01014 0.00001 -0.00015 0.00016 0.00001 -0.01013 D124 -3.13922 -0.00000 0.00013 0.00001 0.00013 -3.13908 Item Value Threshold Converged? Maximum Force 0.000121 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.023367 0.000006 NO RMS Displacement 0.004828 0.000004 NO Predicted change in Energy=-1.194359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966333 7.938019 6.662176 2 9 0 -2.009172 10.807180 2.891373 3 9 0 2.348534 9.525423 -0.058503 4 8 0 1.105951 8.408370 4.441647 5 7 0 1.136710 11.168324 5.058224 6 7 0 2.185668 10.897729 5.860563 7 7 0 2.703733 12.554628 4.415255 8 7 0 -0.483529 7.357734 6.490878 9 7 0 3.714635 4.232211 12.040989 10 6 0 3.098195 11.753214 5.440094 11 6 0 1.464125 12.152402 4.201539 12 6 0 -0.085015 10.392005 5.138680 13 6 0 -0.045072 9.172096 4.182952 14 6 0 -1.331585 8.309381 4.366354 15 6 0 -1.308043 7.081922 3.445398 16 6 0 -1.464674 7.859871 5.798321 17 6 0 -2.197309 7.246955 8.032957 18 6 0 -0.877115 7.010632 7.768509 19 6 0 2.940409 4.705332 11.321608 20 6 0 0.107357 6.424517 8.696174 21 6 0 -0.143718 6.371984 10.073572 22 6 0 0.779649 5.806002 10.938233 23 6 0 1.977263 5.290465 10.428176 24 6 0 2.244530 5.345275 9.055938 25 6 0 1.311525 5.910253 8.199288 26 6 0 0.061120 9.664326 2.744381 27 6 0 1.174218 9.351014 1.965363 28 6 0 1.265050 9.840455 0.671356 29 6 0 0.287164 10.641147 0.103789 30 6 0 -0.828285 10.959741 0.871975 31 6 0 -0.918938 10.469449 2.163804 32 1 0 4.078855 11.805133 5.891328 33 1 0 0.776195 12.537695 3.461286 34 1 0 0.971831 7.972645 5.302991 35 1 0 -2.195827 8.931733 4.120562 36 1 0 -2.754475 7.037923 8.934088 37 1 0 -1.058860 6.790874 10.478023 38 1 0 0.584023 5.768392 12.003804 39 1 0 3.174654 4.944497 8.669066 40 1 0 1.507729 5.950066 7.134118 41 1 0 1.963450 8.732508 2.372657 42 1 0 0.400682 11.002801 -0.911021 43 1 0 -1.626596 11.582216 0.485433 44 1 0 -0.932472 11.038342 4.904611 45 1 0 -0.170222 10.051650 6.172191 46 1 0 -0.419685 6.481040 3.651105 47 1 0 -2.195595 6.467738 3.611147 48 1 0 -1.290098 7.389701 2.397507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833963 0.000000 3 F 8.714080 5.416112 0.000000 4 O 4.662132 4.226302 4.800331 0.000000 5 N 5.462828 3.836957 5.508951 2.828155 0.000000 6 N 5.995464 5.140134 6.078248 3.062030 1.348066 7 N 7.649274 5.252358 5.414495 4.443542 2.188792 8 N 2.555463 5.213703 7.457469 2.798147 4.381582 9 N 9.343445 12.637550 13.277125 9.055138 10.174201 10 C 7.268266 5.785858 5.979934 4.019193 2.082149 11 C 6.591260 3.948410 5.082437 3.768782 1.345184 12 C 4.079839 2.987497 5.803778 2.416415 1.449743 13 C 4.025328 2.863453 4.883045 1.405367 2.479442 14 C 2.842729 2.978875 5.882295 2.440706 3.839885 15 C 3.718937 3.830937 5.623040 2.929052 5.027595 16 C 1.734166 4.175339 7.184498 2.957960 4.273266 17 C 1.716977 6.256716 9.556560 5.015767 5.944901 18 C 2.539459 6.283454 8.831258 4.117552 5.356075 19 C 8.188417 11.523878 12.372975 8.025683 9.178974 20 C 3.984395 7.575166 9.554207 4.799360 6.066131 21 C 4.696514 8.644933 10.900204 6.117770 7.056776 22 C 6.071452 9.876298 11.714252 7.006027 7.965958 23 C 6.755104 10.155255 11.315615 6.805809 8.005756 24 C 6.293291 9.269749 10.027836 5.654254 7.149607 25 C 4.977410 7.948641 9.073917 4.516936 6.127328 26 C 5.243541 2.369353 3.620458 2.355804 2.961887 27 C 6.418783 3.621034 2.346374 2.650514 3.587452 28 C 7.577189 4.072292 1.343829 4.036245 4.585228 29 C 7.804139 3.615433 2.349558 4.946991 5.054312 30 C 6.872298 2.344299 3.607663 4.795136 4.629190 31 C 5.552956 1.353525 4.062783 3.679238 3.618257 32 H 8.073627 6.860008 6.602392 4.741069 3.123428 33 H 6.738638 3.328326 4.892335 4.256897 2.134329 34 H 4.166259 4.768319 5.749091 0.974555 3.209276 35 H 2.835656 2.250122 6.202280 3.358384 4.121572 36 H 2.452884 7.160809 10.634616 6.079724 6.871962 37 H 4.417588 8.636612 11.406423 6.613663 7.304575 38 H 6.770915 10.730818 12.756490 8.026712 8.815090 39 H 7.120428 9.727530 9.891301 5.843716 7.478464 40 H 4.918528 7.345818 8.076134 3.667980 5.628250 41 H 6.582853 4.511658 2.586029 2.262983 3.718732 42 H 8.836458 4.505981 2.589123 5.989953 6.016729 43 H 7.295699 2.556481 4.508649 5.761228 5.358879 44 H 4.103368 2.294743 6.138927 3.359503 2.078944 45 H 3.539175 3.836187 6.741113 2.706247 2.048403 46 H 4.204135 4.671097 5.540081 2.582076 5.135462 47 H 3.473404 4.402679 6.592790 3.918672 5.940858 48 H 4.614956 3.527057 4.881899 3.310173 5.219847 6 7 8 9 10 6 N 0.000000 7 N 2.258899 0.000000 8 N 4.478111 6.440074 0.000000 9 N 9.217621 11.332977 7.628710 0.000000 10 C 1.319603 1.359471 5.766553 10.025832 0.000000 11 C 2.201633 1.320640 5.658910 11.368869 2.088912 12 C 2.435750 3.602416 3.345751 10.001114 3.475135 13 C 3.281523 4.364793 2.968278 10.014321 4.257077 14 C 4.615548 5.857329 2.477586 10.049262 5.712779 15 C 5.709591 6.854596 3.167151 10.355305 6.724189 16 C 4.749469 6.428782 1.301699 8.885722 6.008845 17 C 6.103928 8.079566 2.308100 7.752682 7.421029 18 C 5.303813 7.402884 1.381207 6.859874 6.611860 19 C 8.290864 10.457781 6.488030 1.157920 9.180945 20 C 5.689437 7.914904 2.466449 5.385764 6.924029 21 C 6.607409 8.851532 3.731337 4.830760 7.806200 22 C 7.327026 9.580986 4.876726 3.508138 8.424637 23 C 7.235187 9.457856 5.082461 2.596060 8.240423 24 C 6.406530 8.586127 4.251098 3.508654 7.407074 25 C 5.577515 7.772057 2.869858 4.832125 6.704143 26 C 3.968071 4.257825 4.433198 11.370267 4.566634 27 C 4.311374 4.313297 5.215512 11.583354 4.641768 28 C 5.375243 4.842863 6.564165 12.912065 5.455266 29 C 6.067174 5.299995 7.222857 13.975648 6.133085 30 C 5.828703 5.251062 6.683216 13.807413 6.075735 31 C 4.846446 4.747710 5.347516 12.567097 5.340363 32 H 2.099639 2.152091 6.399543 9.762178 1.080742 33 H 3.229959 2.150755 6.131666 12.297430 3.150043 34 H 3.215650 4.978165 1.976679 8.180125 4.339691 35 H 5.107862 6.100648 3.320818 10.943136 6.142360 36 H 6.982097 8.980308 3.350934 7.705468 8.288288 37 H 6.979553 9.172521 4.068128 5.637009 8.202845 38 H 8.161788 10.398666 5.835926 3.487402 9.231546 39 H 6.656332 8.731024 4.893927 3.488380 7.535963 40 H 5.153728 7.241746 2.521982 5.647906 6.251066 41 H 4.111333 4.396456 4.983719 10.807218 4.452132 42 H 7.003683 6.006782 8.297978 14.985918 6.940919 43 H 6.625248 5.927970 7.430896 14.699735 6.848470 44 H 3.264417 3.969960 4.032947 10.901693 4.128445 45 H 2.522535 4.196588 2.730733 9.132403 3.756839 46 H 5.583611 6.872273 2.972705 9.619771 6.585725 47 H 6.624211 7.854950 3.466427 10.535210 7.701007 48 H 6.031581 6.833627 4.172201 11.314320 6.895991 11 12 13 14 15 11 C 0.000000 12 C 2.525285 0.000000 13 C 3.340695 1.550222 0.000000 14 C 4.755204 2.547105 1.559817 0.000000 15 C 5.828073 3.914033 2.551061 1.534722 0.000000 16 C 5.436303 2.958089 2.519251 1.506752 2.483140 17 C 7.221445 4.767596 4.812571 3.914359 4.675867 18 C 6.681503 4.356273 4.268542 3.669871 4.345121 19 C 10.408345 8.928608 8.934512 8.922704 9.259169 20 C 7.406161 5.332329 5.285982 4.936659 5.477790 21 C 8.395186 6.365311 6.523019 6.143034 6.767005 22 C 9.280535 7.444050 7.592403 7.342602 7.882195 23 C 9.280113 7.632658 7.626253 7.537109 7.922231 24 C 8.397094 6.800087 6.605516 6.600509 6.864028 25 C 7.414155 5.603905 5.348919 5.237674 5.552875 26 C 3.206596 2.506699 1.524156 2.531067 3.005801 27 C 3.596152 3.569212 2.537002 3.623369 3.674357 28 C 4.224562 4.699347 3.807155 4.768617 4.682480 29 C 4.523349 5.054771 4.348339 5.121225 5.136060 30 C 4.214687 4.368014 3.843392 4.414567 4.678691 31 C 3.558607 3.090520 2.554158 3.112459 3.642695 32 H 3.132538 4.461079 5.182490 6.619568 7.570335 33 H 1.081514 2.856452 3.538719 4.810460 5.840356 34 H 4.350392 2.645226 1.930612 2.509263 3.072762 35 H 4.875912 2.761247 2.165044 1.093001 2.160048 36 H 8.145643 5.725470 5.871019 4.950295 5.676251 37 H 8.631668 6.513456 6.806314 6.303391 7.043055 38 H 10.119560 8.303935 8.552584 8.273864 8.862934 39 H 8.650931 7.263912 6.954456 7.081099 7.207626 40 H 6.860823 5.123420 4.637031 4.613956 4.776644 41 H 3.910219 3.821129 2.739447 3.874419 3.818098 42 H 5.347034 6.099824 5.431274 6.173002 6.105032 43 H 4.866941 5.044381 4.688447 5.085276 5.395880 44 H 2.734797 1.091203 2.188868 2.810025 4.233629 45 H 3.311754 1.091443 2.178612 2.765016 4.189192 46 H 6.001338 4.197681 2.768570 2.164711 1.092041 47 H 6.786569 4.710390 3.502180 2.169908 1.091991 48 H 5.789956 4.240292 2.813331 2.173451 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430230 0.000000 18 C 2.224426 1.367001 0.000000 19 C 7.737090 6.608420 5.701965 0.000000 20 C 3.595702 2.535299 1.474204 4.227847 0.000000 21 C 4.715560 3.024387 2.501811 3.721177 1.401080 22 C 5.972776 4.402187 3.774009 2.455063 2.421026 23 C 6.315404 5.195380 4.263833 1.438142 2.789705 24 C 5.540167 4.938908 3.765044 2.455002 2.421096 25 C 4.156072 3.758504 2.487278 3.722093 1.400494 26 C 3.861432 6.238046 5.758840 10.317497 6.776602 27 C 4.886597 7.253272 6.584972 10.594390 7.416629 28 C 6.136764 8.538580 7.935134 11.941699 8.798101 29 C 6.575114 8.975793 8.560614 12.965842 9.572950 30 C 5.855175 8.181606 7.947329 12.748157 9.091852 31 C 4.507488 6.816573 6.586190 11.488472 7.751556 32 H 6.804738 8.046974 7.146516 9.010614 7.251964 33 H 5.689048 7.598279 7.199586 11.305503 8.076035 34 H 2.488900 4.245325 3.228444 7.125615 3.828538 35 H 2.120931 4.259732 4.328643 9.802981 5.703245 36 H 3.488871 1.079892 2.209932 6.600980 2.936486 37 H 4.817370 2.735402 2.724480 4.588603 2.160848 38 H 6.861447 5.068489 4.649280 2.673583 3.405603 39 H 6.185786 5.879110 4.636459 2.673583 3.405805 40 H 3.777153 4.027051 2.686026 4.597500 2.150852 41 H 4.924297 7.180375 6.336315 9.861861 6.982748 42 H 7.640212 10.042444 9.638694 13.990909 10.646357 43 H 6.489134 8.722691 8.631588 13.622472 9.850113 44 H 3.344344 5.075527 4.942411 9.812445 6.061730 45 H 2.572796 3.929102 3.506525 8.048331 4.427599 46 H 2.757483 4.790324 4.176449 8.560373 5.072838 47 H 2.693698 4.489943 4.395086 9.430579 5.582379 48 H 3.437597 5.709790 5.400177 10.234383 6.523623 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.407070 1.400077 0.000000 24 C 2.791673 2.429235 1.399097 0.000000 25 C 2.417409 2.792056 2.407340 1.386920 0.000000 26 C 8.037320 9.085271 9.046710 7.953441 6.738886 27 C 8.738114 9.655837 9.420835 8.213876 7.121763 28 C 10.120108 11.041792 10.789124 9.563850 8.492256 29 C 10.853939 11.874609 11.750710 10.583879 9.432273 30 C 10.304637 11.422610 11.460051 10.389498 9.152357 31 C 8.941735 10.080850 10.173972 9.152388 7.885956 32 H 8.052353 8.505620 8.212221 7.423561 6.909009 33 H 9.087605 10.060837 10.124350 9.229683 8.164449 34 H 5.154125 6.040466 5.871329 4.754729 3.571749 35 H 6.797190 8.068722 8.394016 7.545686 6.169835 36 H 2.925398 4.245498 5.260727 5.279201 4.282981 37 H 1.084682 2.135856 3.386998 3.876141 3.403946 38 H 2.149355 1.084033 2.156882 3.409726 3.876045 39 H 3.875816 3.409891 2.155900 1.084169 2.150495 40 H 3.397894 3.875841 3.392101 2.145236 1.083821 41 H 8.325643 9.128796 8.760093 7.497906 6.506901 42 H 11.933236 12.944309 12.794287 11.608085 10.476708 43 H 11.012623 12.182598 12.305774 11.284441 10.015352 44 H 7.008223 8.167823 8.486131 7.729028 6.495207 45 H 5.362967 6.453134 6.737506 6.024699 4.843126 46 H 6.429319 7.415950 7.286393 6.131902 4.899883 47 H 6.781026 7.935752 8.079022 7.114800 5.801872 48 H 7.827638 8.929499 8.920430 7.810760 6.528237 26 27 28 29 30 26 C 0.000000 27 C 1.394281 0.000000 28 C 2.403726 1.386455 0.000000 29 C 2.824535 2.432440 1.385460 0.000000 30 C 2.444391 2.791688 2.382247 1.391344 0.000000 31 C 1.394922 2.381508 2.718977 2.393287 1.384711 32 H 5.534305 5.465603 6.247044 7.016223 7.070263 33 H 3.046562 3.542760 3.911239 3.887008 3.430573 34 H 3.199635 3.616714 5.002673 5.883993 5.638888 35 H 2.743060 4.022174 4.969957 5.022132 4.066486 36 H 7.289585 8.327554 9.606431 10.010443 9.169981 37 H 8.325882 9.165497 10.529541 11.147247 10.474196 38 H 10.059257 10.674915 12.061089 12.862435 12.363751 39 H 8.189797 8.267936 9.569763 10.684259 10.630208 40 H 5.929435 6.196265 7.547272 8.539411 8.352739 41 H 2.150657 1.082278 2.147029 3.405965 3.873810 42 H 3.907529 3.405928 2.145250 1.083291 2.165938 43 H 3.410210 3.874663 3.380815 2.166504 1.083600 44 H 2.746223 3.990539 4.917772 4.969222 4.034748 45 H 3.457372 4.471668 5.688919 6.114100 5.417561 46 H 3.344641 3.690393 4.796134 5.512673 5.286707 47 H 4.007770 4.730489 5.656294 5.990242 5.436055 48 H 2.668338 3.179049 3.938855 4.280280 3.909693 31 32 33 34 35 31 C 0.000000 32 H 6.376239 0.000000 33 H 2.972301 4.165251 0.000000 34 H 4.434358 4.968672 4.926442 0.000000 35 H 2.797128 7.124863 4.719166 3.514547 0.000000 36 H 7.809054 8.870123 8.524359 5.286202 5.202753 37 H 9.092730 8.519195 9.253539 5.683419 6.803917 38 H 11.008381 9.274613 10.901147 7.064703 8.937550 39 H 9.465783 7.456657 9.514738 5.035134 8.088820 40 H 7.142658 6.514370 7.577710 2.780475 5.629226 41 H 3.371757 5.128061 4.132086 3.185523 4.516022 42 H 3.388275 7.774616 4.649084 6.937002 6.028932 43 H 2.134469 7.862923 3.942340 6.556652 4.534673 44 H 2.799258 5.164783 2.692729 3.630919 2.578488 45 H 4.099061 4.605241 3.798043 2.526273 3.092971 46 H 4.285875 7.321299 6.176506 2.624867 3.062836 47 H 4.442786 8.547265 6.760057 3.893542 2.516102 48 H 3.110824 7.780005 5.648277 3.728000 2.483370 36 37 38 39 40 36 H 0.000000 37 H 2.306486 0.000000 38 H 4.709610 2.464252 0.000000 39 H 6.293429 4.960250 4.302401 0.000000 40 H 4.752863 4.298376 4.959847 2.479087 0.000000 41 H 8.257289 8.865735 10.170929 7.447202 5.533640 42 H 11.072554 12.230328 13.936476 11.669449 9.564515 43 H 9.659322 11.096448 13.090465 11.579429 9.260136 44 H 5.963198 7.008558 8.970545 8.256789 6.067605 45 H 4.836216 5.473804 7.274812 6.595878 4.534734 46 H 5.802696 6.863771 8.442919 6.360831 4.015998 47 H 5.382486 6.967824 8.868599 7.532754 5.137502 48 H 6.707834 8.105973 9.920782 8.077468 5.686464 41 42 43 44 45 41 H 0.000000 42 H 4.287075 0.000000 43 H 4.956903 2.528965 0.000000 44 H 4.484867 5.966585 4.506300 0.000000 45 H 4.552928 7.169555 6.066537 1.778017 0.000000 46 H 3.518930 6.475516 6.123733 4.754285 4.378055 47 H 4.894967 6.910677 6.020942 4.915175 4.848248 48 H 3.519847 5.182623 4.620221 4.441401 4.752719 46 47 48 46 H 0.000000 47 H 1.776410 0.000000 48 H 1.776173 1.772812 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357301 0.0722870 0.0650728 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7992476079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.005508 0.002006 -0.001642 Rot= 1.000000 -0.000053 -0.000044 0.000137 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1280 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88292989 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003838 0.000009405 -0.000011506 2 9 0.000031262 -0.000036545 -0.000021374 3 9 0.000075701 -0.000021253 -0.000042600 4 8 0.000029309 -0.000062730 0.000041080 5 7 0.000006511 0.000144567 -0.000042663 6 7 0.000009237 -0.000008389 0.000029130 7 7 0.000074729 0.000049910 -0.000025667 8 7 0.000013050 -0.000024271 -0.000004366 9 7 0.000069989 0.000055392 0.000024398 10 6 -0.000035075 -0.000038738 0.000020949 11 6 -0.000027866 -0.000085530 0.000008903 12 6 -0.000056674 -0.000107422 -0.000013605 13 6 -0.000056814 0.000147358 -0.000073716 14 6 -0.000068121 -0.000072431 -0.000035846 15 6 0.000067508 0.000018994 0.000010032 16 6 0.000009199 0.000040533 -0.000003459 17 6 0.000001813 0.000011828 -0.000033102 18 6 0.000014450 -0.000008834 0.000010104 19 6 -0.000102255 -0.000118881 -0.000018934 20 6 0.000011143 -0.000007882 0.000006156 21 6 -0.000016811 0.000003688 -0.000046055 22 6 0.000070322 -0.000030153 0.000033718 23 6 -0.000004298 0.000080743 -0.000011465 24 6 0.000052958 -0.000022621 0.000038094 25 6 -0.000047966 0.000019428 0.000001776 26 6 -0.000027100 -0.000003763 0.000046211 27 6 0.000015322 0.000015302 -0.000038952 28 6 -0.000081389 0.000020973 0.000100293 29 6 -0.000006844 -0.000009240 -0.000005623 30 6 0.000003586 0.000006987 -0.000030342 31 6 -0.000021389 0.000001011 0.000076277 32 1 -0.000001355 0.000008677 -0.000004079 33 1 -0.000017591 0.000010344 0.000022243 34 1 0.000030267 0.000003456 0.000015617 35 1 -0.000012485 -0.000015451 0.000000069 36 1 0.000005434 0.000002041 -0.000005252 37 1 0.000003495 -0.000011422 -0.000006630 38 1 0.000003346 0.000002157 -0.000013349 39 1 -0.000013597 0.000010182 0.000006070 40 1 -0.000011416 0.000004605 0.000003156 41 1 0.000011706 -0.000006010 -0.000011790 42 1 -0.000005963 0.000006040 -0.000000742 43 1 0.000009696 -0.000000447 -0.000004822 44 1 0.000013275 0.000006424 0.000012655 45 1 0.000021785 0.000008570 -0.000005767 46 1 -0.000020919 -0.000013555 -0.000011065 47 1 -0.000015482 0.000004138 0.000001405 48 1 0.000000153 0.000012815 0.000014435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147358 RMS 0.000039086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142744 RMS 0.000020678 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= -8.26D-07 DEPred=-1.19D-06 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 3.5676D-01 5.3610D-02 Trust test= 6.91D-01 RLast= 1.79D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00287 0.00310 0.00765 0.00983 Eigenvalues --- 0.01078 0.01107 0.01256 0.01561 0.01622 Eigenvalues --- 0.01738 0.01794 0.01867 0.02095 0.02101 Eigenvalues --- 0.02137 0.02155 0.02160 0.02185 0.02186 Eigenvalues --- 0.02203 0.02207 0.02209 0.02216 0.02219 Eigenvalues --- 0.02233 0.02243 0.02254 0.02265 0.02268 Eigenvalues --- 0.02365 0.02453 0.02519 0.02547 0.02621 Eigenvalues --- 0.03054 0.04390 0.04563 0.04872 0.05189 Eigenvalues --- 0.05463 0.05608 0.05663 0.05824 0.05876 Eigenvalues --- 0.07030 0.07896 0.08195 0.09444 0.12685 Eigenvalues --- 0.15641 0.15945 0.15986 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16026 0.16106 0.16449 0.17325 Eigenvalues --- 0.18615 0.19221 0.20585 0.22028 0.22181 Eigenvalues --- 0.22503 0.22931 0.23405 0.23561 0.23825 Eigenvalues --- 0.24160 0.24501 0.24652 0.24834 0.24986 Eigenvalues --- 0.25003 0.25008 0.25205 0.25423 0.25932 Eigenvalues --- 0.26526 0.28448 0.29033 0.29579 0.30602 Eigenvalues --- 0.31040 0.33012 0.34187 0.34496 0.34546 Eigenvalues --- 0.34613 0.34695 0.34724 0.35033 0.35360 Eigenvalues --- 0.35399 0.35493 0.35529 0.35547 0.35596 Eigenvalues --- 0.35616 0.35748 0.35792 0.36060 0.36753 Eigenvalues --- 0.38117 0.39407 0.39830 0.41912 0.42549 Eigenvalues --- 0.43156 0.43295 0.45128 0.45790 0.46628 Eigenvalues --- 0.46724 0.46912 0.46982 0.47216 0.47467 Eigenvalues --- 0.47789 0.48124 0.49861 0.50847 0.52704 Eigenvalues --- 0.52939 0.53809 0.54202 0.56705 0.60089 Eigenvalues --- 0.64493 0.66081 1.29565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.40448901D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82811 0.61955 -0.07862 -0.16757 -0.20605 RFO-DIIS coefs: -0.12350 0.06098 0.03033 0.03200 0.00479 Iteration 1 RMS(Cart)= 0.00250306 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27710 -0.00002 0.00009 -0.00013 -0.00004 3.27706 R2 3.24462 -0.00000 -0.00008 0.00005 -0.00002 3.24459 R3 2.55779 -0.00005 -0.00000 -0.00003 -0.00003 2.55776 R4 2.53947 0.00009 -0.00008 0.00010 0.00002 2.53949 R5 2.65576 0.00009 -0.00022 0.00025 0.00003 2.65579 R6 1.84164 0.00001 -0.00009 0.00008 -0.00001 1.84163 R7 2.54748 0.00002 0.00023 -0.00026 -0.00003 2.54745 R8 2.54203 -0.00005 -0.00007 0.00009 0.00001 2.54204 R9 2.73962 0.00006 0.00014 -0.00007 0.00008 2.73969 R10 2.49369 -0.00001 0.00002 -0.00004 -0.00001 2.49368 R11 2.56903 0.00002 0.00002 0.00004 0.00006 2.56909 R12 2.49565 0.00006 0.00027 -0.00025 0.00002 2.49566 R13 2.45986 0.00003 0.00003 0.00002 0.00005 2.45991 R14 2.61010 0.00000 0.00009 -0.00008 0.00001 2.61011 R15 2.18815 0.00004 0.00004 -0.00000 0.00004 2.18819 R16 2.04231 -0.00000 0.00010 -0.00010 -0.00000 2.04230 R17 2.04377 -0.00000 0.00001 -0.00001 -0.00000 2.04376 R18 2.92950 -0.00002 0.00035 -0.00029 0.00006 2.92956 R19 2.06207 -0.00001 -0.00009 0.00004 -0.00005 2.06203 R20 2.06253 -0.00001 -0.00005 0.00003 -0.00002 2.06251 R21 2.94763 0.00002 0.00022 -0.00001 0.00020 2.94783 R22 2.88024 -0.00007 0.00026 -0.00029 -0.00003 2.88021 R23 2.90020 -0.00003 -0.00001 -0.00004 -0.00005 2.90015 R24 2.84735 -0.00003 0.00024 -0.00030 -0.00006 2.84729 R25 2.06547 0.00000 -0.00010 0.00004 -0.00006 2.06542 R26 2.06366 -0.00001 0.00001 -0.00003 -0.00001 2.06365 R27 2.06356 0.00001 -0.00010 0.00008 -0.00003 2.06354 R28 2.06415 -0.00001 0.00008 -0.00008 -0.00000 2.06415 R29 2.58326 0.00001 -0.00001 0.00003 0.00002 2.58328 R30 2.04070 -0.00001 0.00006 -0.00006 0.00000 2.04070 R31 2.78584 0.00002 -0.00005 0.00009 0.00004 2.78588 R32 2.71769 0.00001 -0.00016 0.00010 -0.00006 2.71763 R33 2.64766 -0.00002 0.00020 -0.00014 0.00006 2.64771 R34 2.64655 -0.00004 0.00026 -0.00021 0.00005 2.64660 R35 2.61888 0.00005 -0.00014 0.00015 0.00001 2.61888 R36 2.04975 -0.00001 -0.00001 -0.00001 -0.00002 2.04973 R37 2.64576 -0.00005 0.00027 -0.00022 0.00005 2.64581 R38 2.04853 -0.00001 0.00004 -0.00005 -0.00001 2.04852 R39 2.64391 -0.00002 0.00015 -0.00012 0.00003 2.64394 R40 2.62090 0.00005 -0.00015 0.00016 0.00001 2.62091 R41 2.04878 -0.00002 0.00007 -0.00008 -0.00000 2.04878 R42 2.04813 -0.00001 -0.00000 -0.00001 -0.00002 2.04811 R43 2.63481 0.00002 0.00004 -0.00002 0.00002 2.63483 R44 2.63602 -0.00004 0.00001 -0.00004 -0.00004 2.63598 R45 2.62002 -0.00005 0.00011 -0.00012 -0.00000 2.62002 R46 2.04521 0.00001 -0.00001 0.00003 0.00002 2.04523 R47 2.61814 0.00000 0.00007 -0.00004 0.00004 2.61818 R48 2.62926 -0.00001 -0.00004 0.00001 -0.00003 2.62923 R49 2.04712 0.00000 0.00003 -0.00001 0.00002 2.04714 R50 2.61673 0.00003 -0.00002 0.00004 0.00002 2.61675 R51 2.04771 -0.00001 0.00000 -0.00001 -0.00001 2.04770 A1 1.56251 -0.00002 0.00024 -0.00025 -0.00001 1.56250 A2 1.86811 0.00004 -0.00074 0.00092 0.00018 1.86829 A3 1.91399 0.00001 -0.00050 0.00053 0.00003 1.91401 A4 2.11206 -0.00005 0.00042 -0.00051 -0.00009 2.11197 A5 2.25518 0.00004 0.00012 -0.00006 0.00007 2.25525 A6 1.79088 -0.00000 0.00101 -0.00103 -0.00002 1.79086 A7 1.78729 -0.00003 0.00078 -0.00082 -0.00004 1.78725 A8 1.95444 -0.00001 -0.00007 0.00001 -0.00007 1.95437 A9 2.00614 0.00002 -0.00113 0.00115 0.00003 2.00617 A10 2.12420 0.00000 0.00055 -0.00057 -0.00002 2.12418 A11 2.15282 -0.00002 0.00057 -0.00058 -0.00001 2.15281 A12 1.92646 0.00001 -0.00016 0.00017 0.00000 1.92646 A13 2.14325 -0.00002 -0.00016 0.00006 -0.00010 2.14316 A14 2.21344 0.00001 0.00032 -0.00023 0.00010 2.21353 A15 1.94492 -0.00002 -0.00007 -0.00006 -0.00013 1.94479 A16 1.90223 -0.00000 0.00029 -0.00020 0.00008 1.90231 A17 1.86014 -0.00001 0.00022 -0.00023 -0.00001 1.86013 A18 1.93251 0.00002 0.00002 0.00015 0.00017 1.93268 A19 1.91814 0.00001 -0.00011 0.00007 -0.00004 1.91810 A20 1.90413 -0.00000 -0.00035 0.00027 -0.00008 1.90405 A21 1.91268 -0.00002 0.00013 -0.00024 -0.00011 1.91257 A22 1.93190 -0.00000 0.00000 0.00001 0.00001 1.93190 A23 1.86730 0.00002 0.00001 0.00007 0.00008 1.86739 A24 1.91931 0.00003 0.00007 0.00003 0.00010 1.91941 A25 1.90662 -0.00000 0.00004 -0.00005 -0.00001 1.90661 A26 1.92523 -0.00002 -0.00025 0.00018 -0.00007 1.92516 A27 1.93815 0.00001 -0.00030 0.00025 -0.00005 1.93810 A28 1.92794 -0.00004 0.00026 -0.00052 -0.00026 1.92768 A29 1.88683 0.00001 -0.00009 0.00019 0.00010 1.88692 A30 1.91033 0.00003 0.00036 -0.00011 0.00025 1.91058 A31 1.90984 -0.00002 -0.00023 0.00017 -0.00005 1.90979 A32 1.88993 0.00001 -0.00000 0.00001 0.00001 1.88994 A33 1.91720 0.00004 -0.00014 0.00029 0.00015 1.91735 A34 1.92441 -0.00002 -0.00003 -0.00008 -0.00011 1.92430 A35 1.92898 -0.00003 0.00009 -0.00018 -0.00008 1.92890 A36 1.89982 -0.00001 0.00002 -0.00003 -0.00001 1.89981 A37 1.89905 0.00000 0.00003 0.00002 0.00005 1.89909 A38 1.89383 0.00001 0.00003 -0.00003 -0.00000 1.89383 A39 1.98782 0.00002 -0.00016 0.00021 0.00005 1.98787 A40 2.13703 -0.00002 0.00024 -0.00009 0.00015 2.13718 A41 2.15812 0.00001 -0.00007 -0.00013 -0.00020 2.15792 A42 1.92591 0.00003 -0.00028 0.00029 0.00001 1.92591 A43 2.10951 -0.00001 0.00013 -0.00014 -0.00002 2.10949 A44 2.24752 -0.00002 0.00015 -0.00015 0.00000 2.24752 A45 1.99402 -0.00002 0.00027 -0.00025 0.00002 1.99404 A46 2.08483 0.00001 -0.00013 0.00012 -0.00001 2.08482 A47 2.20425 0.00001 -0.00014 0.00013 -0.00001 2.20424 A48 2.11048 0.00002 -0.00009 0.00012 0.00003 2.11051 A49 2.09084 -0.00000 -0.00010 0.00005 -0.00005 2.09079 A50 2.08186 -0.00002 0.00018 -0.00017 0.00002 2.08188 A51 2.10516 0.00001 -0.00012 0.00010 -0.00001 2.10514 A52 2.09819 -0.00001 0.00017 -0.00014 0.00003 2.09822 A53 2.07969 -0.00000 -0.00005 0.00003 -0.00002 2.07968 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-0.00016 0.00084 0.00068 3.09287 D61 -1.09727 0.00001 -0.00024 0.00094 0.00070 -1.09658 D62 0.99653 -0.00001 -0.00016 0.00074 0.00057 0.99711 D63 2.35836 -0.00002 -0.00328 0.00008 -0.00320 2.35516 D64 -0.80690 -0.00002 -0.00243 -0.00045 -0.00288 -0.80977 D65 -1.78555 -0.00001 -0.00325 -0.00002 -0.00327 -1.78882 D66 1.33237 -0.00001 -0.00239 -0.00055 -0.00294 1.32943 D67 0.29526 -0.00001 -0.00331 0.00014 -0.00318 0.29208 D68 -2.87001 -0.00001 -0.00246 -0.00039 -0.00285 -2.87286 D69 -0.01273 0.00000 -0.00025 0.00065 0.00039 -0.01233 D70 -3.14033 0.00000 -0.00000 0.00033 0.00032 -3.14000 D71 3.10471 0.00000 -0.00024 0.00027 0.00003 3.10474 D72 -0.02289 0.00000 0.00001 -0.00005 -0.00004 -0.02293 D73 2.85815 0.00001 0.00053 0.00010 0.00063 2.85878 D74 -0.28460 0.00001 0.00048 0.00016 0.00065 -0.28395 D75 -0.29810 0.00001 0.00027 0.00043 0.00070 -0.29739 D76 2.84234 0.00001 0.00022 0.00050 0.00072 2.84306 D77 3.12887 0.00000 -0.00012 0.00017 0.00005 3.12892 D78 -0.03120 0.00000 0.00007 0.00007 0.00014 -0.03106 D79 -0.01158 0.00000 -0.00007 0.00010 0.00004 -0.01154 D80 3.11154 0.00000 0.00012 0.00000 0.00013 3.11167 D81 -3.13236 -0.00000 0.00005 -0.00011 -0.00006 -3.13242 D82 0.00129 -0.00000 -0.00003 -0.00002 -0.00005 0.00124 D83 0.00810 -0.00000 -0.00000 -0.00004 -0.00005 0.00805 D84 -3.14143 -0.00000 -0.00008 0.00004 -0.00004 -3.14147 D85 0.00708 -0.00000 0.00007 -0.00009 -0.00002 0.00706 D86 3.13936 -0.00000 0.00016 -0.00013 0.00004 3.13940 D87 -3.11623 -0.00000 -0.00012 0.00001 -0.00011 -3.11634 D88 0.01604 -0.00000 -0.00003 -0.00003 -0.00005 0.01599 D89 3.13866 0.00001 0.00012 -0.00003 0.00008 3.13875 D90 0.00096 0.00000 -0.00000 0.00001 0.00001 0.00097 D91 0.00634 0.00000 0.00002 0.00000 0.00003 0.00637 D92 -3.13137 0.00000 -0.00010 0.00005 -0.00005 -3.13141 D93 3.14110 -0.00001 -0.00019 0.00009 -0.00009 3.14101 D94 0.00307 -0.00000 -0.00005 -0.00001 -0.00006 0.00301 D95 -0.00438 -0.00000 -0.00007 0.00005 -0.00002 -0.00440 D96 3.14077 -0.00000 0.00007 -0.00005 0.00001 3.14079 D97 -0.00021 0.00000 0.00007 -0.00003 0.00004 -0.00018 D98 -3.13381 0.00000 0.00014 -0.00012 0.00003 -3.13379 D99 3.13780 -0.00000 -0.00006 0.00007 0.00001 3.13781 D100 0.00420 -0.00000 0.00001 -0.00002 -0.00001 0.00420 D101 -3.11118 0.00000 -0.00021 0.00013 -0.00007 -3.11125 D102 0.02579 0.00000 -0.00020 0.00021 0.00001 0.02580 D103 0.00055 0.00000 0.00042 -0.00033 0.00009 0.00064 D104 3.13752 0.00000 0.00042 -0.00025 0.00017 3.13769 D105 -0.01923 -0.00001 0.00044 -0.00047 -0.00003 -0.01927 D106 3.10957 0.00000 0.00002 0.00005 0.00007 3.10963 D107 -3.13053 -0.00001 -0.00020 0.00000 -0.00020 -3.13073 D108 -0.00174 0.00000 -0.00062 0.00052 -0.00010 -0.00183 D109 3.14032 -0.00000 -0.00021 0.00020 -0.00001 3.14031 D110 0.00099 -0.00000 0.00007 -0.00012 -0.00005 0.00094 D111 0.00336 -0.00000 -0.00021 0.00013 -0.00009 0.00328 D112 -3.13596 -0.00000 0.00007 -0.00020 -0.00013 -3.13609 D113 -3.14070 -0.00000 -0.00011 0.00008 -0.00003 -3.14073 D114 0.00039 -0.00000 0.00015 -0.00019 -0.00004 0.00036 D115 -0.00139 0.00000 -0.00039 0.00041 0.00001 -0.00137 D116 3.13971 0.00000 -0.00014 0.00014 0.00001 3.13972 D117 0.00022 -0.00000 0.00021 -0.00022 -0.00002 0.00020 D118 3.14063 0.00000 0.00022 -0.00022 0.00000 3.14063 D119 -3.14087 0.00000 -0.00006 0.00005 -0.00001 -3.14088 D120 -0.00046 0.00000 -0.00004 0.00005 0.00001 -0.00045 D121 3.13032 0.00001 -0.00011 0.00027 0.00016 3.13048 D122 0.00136 -0.00000 0.00031 -0.00024 0.00006 0.00142 D123 -0.01013 0.00001 -0.00012 0.00027 0.00015 -0.00998 D124 -3.13908 -0.00000 0.00029 -0.00025 0.00004 -3.13904 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.012024 0.000006 NO RMS Displacement 0.002504 0.000004 NO Predicted change in Energy=-5.441259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964835 7.942369 6.663667 2 9 0 -2.009751 10.805097 2.890635 3 9 0 2.349992 9.526464 -0.057591 4 8 0 1.106829 8.409519 4.442675 5 7 0 1.135485 11.170175 5.057342 6 7 0 2.184946 10.900986 5.859469 7 7 0 2.700973 12.557639 4.413084 8 7 0 -0.483358 7.356676 6.490893 9 7 0 3.713929 4.228312 12.039678 10 6 0 3.096549 11.757037 5.438170 11 6 0 1.461636 12.154175 4.200074 12 6 0 -0.085463 10.392652 5.138693 13 6 0 -0.044592 9.172453 4.183321 14 6 0 -1.330727 8.308937 4.366527 15 6 0 -1.305842 7.081047 3.446224 16 6 0 -1.464011 7.860424 5.798757 17 6 0 -2.196092 7.251230 8.034554 18 6 0 -0.876677 7.011579 7.769156 19 6 0 2.938681 4.700632 11.320842 20 6 0 0.107241 6.423994 8.696508 21 6 0 -0.143085 6.372523 10.074112 22 6 0 0.779786 5.805211 10.938438 23 6 0 1.976124 5.287233 10.427791 24 6 0 2.242677 5.340925 9.055356 25 6 0 1.310149 5.907250 8.199069 26 6 0 0.061682 9.664324 2.744648 27 6 0 1.175261 9.351723 1.966012 28 6 0 1.266025 9.840803 0.671866 29 6 0 0.287529 10.640417 0.103781 30 6 0 -0.828412 10.958265 0.871533 31 6 0 -0.918953 10.468302 2.163507 32 1 0 4.077337 11.810047 5.888995 33 1 0 0.772956 12.538460 3.459997 34 1 0 0.972612 7.973493 5.303842 35 1 0 -2.195287 8.930486 4.119953 36 1 0 -2.752960 7.044285 8.936353 37 1 0 -1.057222 6.793186 10.478963 38 1 0 0.584722 5.768400 12.004137 39 1 0 3.171793 4.938251 8.668039 40 1 0 1.505715 5.946225 7.133760 41 1 0 1.964901 8.733974 2.373690 42 1 0 0.400993 11.001835 -0.911129 43 1 0 -1.627170 11.579878 0.484543 44 1 0 -0.933732 11.038020 4.905010 45 1 0 -0.169737 10.052495 6.172334 46 1 0 -0.417559 6.480446 3.653038 47 1 0 -2.193408 6.466758 3.611421 48 1 0 -1.287010 7.388396 2.398224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831477 0.000000 3 F 8.713900 5.416115 0.000000 4 O 4.661490 4.226191 4.800563 0.000000 5 N 5.460004 3.836719 5.508117 2.828402 0.000000 6 N 5.993363 5.139908 6.076853 3.062197 1.348051 7 N 7.646386 5.251683 5.412776 4.443992 2.188807 8 N 2.555507 5.213765 7.457781 2.798638 4.383891 9 N 9.343533 12.638022 13.276847 9.055050 10.177960 10 C 7.265942 5.785362 5.977975 4.019436 2.082116 11 C 6.588039 3.947806 5.081511 3.769243 1.345191 12 C 4.076791 2.987768 5.803713 2.416365 1.449784 13 C 4.024058 2.863286 4.883102 1.405384 2.479393 14 C 2.842804 2.978279 5.882422 2.440819 3.840066 15 C 3.721032 3.830498 5.623335 2.928948 5.027598 16 C 1.734145 4.174458 7.184645 2.957987 4.273351 17 C 1.716965 6.254965 9.556483 5.015228 5.943174 18 C 2.539465 6.282882 8.831422 4.117525 5.356926 19 C 8.188384 11.524750 12.373518 8.026251 9.183569 20 C 3.984414 7.575214 9.554553 4.799644 6.068530 21 C 4.696576 8.644912 10.900192 6.117575 7.058342 22 C 6.071515 9.876614 11.714347 7.006020 7.968479 23 C 6.755105 10.155921 11.316098 6.806317 8.009832 24 C 6.293319 9.270604 10.028761 5.655373 7.154729 25 C 4.977415 7.949221 9.074823 4.518096 6.131830 26 C 5.242485 2.369285 3.620485 2.355878 2.961283 27 C 6.418305 3.620985 2.346379 2.650715 3.586736 28 C 7.576668 4.072285 1.343839 4.036448 4.584394 29 C 7.803169 3.615408 2.349614 4.947136 5.053458 30 C 6.870863 2.344312 3.607711 4.795239 4.628476 31 C 5.551344 1.353509 4.062800 3.679265 3.617682 32 H 8.071632 6.859499 6.600026 4.741239 3.123392 33 H 6.734882 3.327488 4.892095 4.257380 2.134278 34 H 4.165764 4.768232 5.749248 0.974547 3.210307 35 H 2.835324 2.249402 6.202147 3.358501 4.121765 36 H 2.452865 7.158685 10.634489 6.079061 6.869476 37 H 4.417702 8.636287 11.406089 6.613049 7.304791 38 H 6.770976 10.731054 12.756351 8.026445 8.817056 39 H 7.120424 9.728652 9.892607 5.845296 7.484689 40 H 4.918475 7.346512 8.077526 3.669995 5.633670 41 H 6.582769 4.511612 2.586012 2.263241 3.718198 42 H 8.835535 4.505975 2.589178 5.990119 6.015851 43 H 7.293997 2.556548 4.508685 5.761314 5.358228 44 H 4.098940 2.295599 6.139630 3.359563 2.079021 45 H 3.536469 3.836874 6.740750 2.705682 2.048419 46 H 4.205915 4.671075 5.541329 2.582365 5.135910 47 H 3.476885 4.401641 6.592870 3.918784 5.940904 48 H 4.616925 3.526850 4.881613 3.309523 5.219315 6 7 8 9 10 6 N 0.000000 7 N 2.258940 0.000000 8 N 4.481147 6.442614 0.000000 9 N 9.222655 11.338815 7.628427 0.000000 10 C 1.319596 1.359502 5.769501 10.032087 0.000000 11 C 2.201648 1.320649 5.660995 11.373282 2.088909 12 C 2.435709 3.602485 3.347226 10.002903 3.475115 13 C 3.281485 4.364677 2.968915 10.014658 4.256934 14 C 4.616010 5.857324 2.477452 10.048747 5.713018 15 C 5.709754 6.854374 3.165827 10.352954 6.724118 16 C 4.750115 6.428920 1.301728 8.885517 6.009352 17 C 6.102885 8.078011 2.308130 7.752897 7.419942 18 C 5.305463 7.404160 1.381212 6.859854 6.613576 19 C 8.296933 10.464520 6.487937 1.157939 9.188232 20 C 5.692900 7.918129 2.466463 5.385723 6.927776 21 C 6.609835 8.853901 3.731461 4.830905 7.808981 22 C 7.330575 9.584701 4.876805 3.508353 8.428794 23 C 7.240676 9.463662 5.082402 2.596048 8.246819 24 C 6.413369 8.593118 4.250998 3.508372 7.414825 25 C 5.583583 7.777902 2.869733 4.831902 6.710723 26 C 3.967329 4.256854 4.433583 11.370432 4.565624 27 C 4.310300 4.312060 5.215916 11.583304 4.640341 28 C 5.373977 4.841176 6.564473 12.911989 5.453478 29 C 6.065974 5.298164 7.223048 13.975728 6.131324 30 C 5.827788 5.249490 6.683391 13.807701 6.074333 31 C 4.845776 4.746556 5.347732 12.567412 5.339336 32 H 2.099621 2.152111 6.402714 9.769631 1.080740 33 H 3.229939 2.150812 6.133151 12.301172 3.150059 34 H 3.216938 4.979466 1.977221 8.180018 4.341009 35 H 5.108349 6.100453 3.320984 10.943095 6.142525 36 H 6.980278 8.977885 3.350964 7.705907 8.286378 37 H 6.980358 9.173213 4.068358 5.637224 8.203854 38 H 8.164625 10.401748 5.836032 3.487846 9.234986 39 H 6.664544 8.739645 4.893758 3.487962 7.545433 40 H 5.160894 7.248552 2.521717 5.647608 6.258699 41 H 4.110355 4.395605 4.984204 10.807009 4.450907 42 H 7.002404 6.004805 8.298144 14.985980 6.939017 43 H 6.624421 5.926405 7.431015 14.700137 6.847140 44 H 3.264342 3.970178 4.033628 10.903044 4.128487 45 H 2.522371 4.196628 2.732633 9.133987 3.756738 46 H 5.584134 6.872786 2.970779 9.616499 6.586202 47 H 6.624657 7.854709 3.465196 10.532938 7.701149 48 H 6.031003 6.832624 4.170948 11.311639 6.895062 11 12 13 14 15 11 C 0.000000 12 C 2.525368 0.000000 13 C 3.340609 1.550256 0.000000 14 C 4.755087 2.547311 1.559925 0.000000 15 C 5.827851 3.914141 2.551086 1.534696 0.000000 16 C 5.436129 2.957745 2.519088 1.506722 2.483316 17 C 7.219493 4.765427 4.811657 3.914335 4.676994 18 C 6.682242 4.356261 4.268485 3.669766 4.344738 19 C 10.413564 8.931041 8.935397 8.922455 9.256995 20 C 7.408595 5.333426 5.286392 4.936547 5.476678 21 C 8.396842 6.365777 6.523093 6.143022 6.766307 22 C 9.283309 7.445154 7.592729 7.342542 7.881045 23 C 9.284614 7.634788 7.627033 7.536901 7.920312 24 C 8.402629 6.802972 6.606734 6.600259 6.861660 25 C 7.418827 5.606467 5.350057 5.237433 5.550743 26 C 3.205853 2.506704 1.524142 2.531080 3.005935 27 C 3.595384 3.569155 2.537053 3.623514 3.674625 28 C 4.223530 4.699319 3.807193 4.768674 4.682714 29 C 4.522124 5.054785 4.348318 5.121090 5.136134 30 C 4.213514 4.368129 3.843362 4.414323 4.678652 31 C 3.557665 3.090657 2.554091 3.112188 3.642601 32 H 3.132534 4.461038 5.182329 6.619882 7.570283 33 H 1.081512 2.856465 3.538585 4.810004 5.839944 34 H 4.351500 2.645587 1.930746 2.509273 3.072223 35 H 4.875620 2.761724 2.165191 1.092971 2.159965 36 H 8.142858 5.722703 5.869896 4.950293 5.677766 37 H 8.631877 6.512984 6.805986 6.303505 7.043017 38 H 10.121784 8.304648 8.552706 8.273835 8.862006 39 H 8.657767 7.267495 6.956026 7.080764 7.204731 40 H 6.866375 5.126680 4.638652 4.613608 4.773949 41 H 3.909825 3.821053 2.739542 3.874690 3.818410 42 H 5.345769 6.099844 5.431262 6.172861 6.105112 43 H 4.865769 5.044550 4.688412 5.084952 5.395765 44 H 2.735055 1.091178 2.189005 2.809886 4.233693 45 H 3.311835 1.091431 2.178603 2.765652 4.189500 46 H 6.001819 4.197954 2.768972 2.164791 1.092035 47 H 6.786204 4.710481 3.502179 2.169798 1.091977 48 H 5.789160 4.240217 2.813011 2.173367 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430195 0.000000 18 C 2.224404 1.367013 0.000000 19 C 7.737016 6.608414 5.701921 0.000000 20 C 3.595709 2.535320 1.474222 4.227784 0.000000 21 C 4.715651 3.024362 2.501874 3.721133 1.401109 22 C 5.972843 4.402200 3.774062 2.455026 2.421045 23 C 6.315362 5.195407 4.263822 1.438109 2.789675 24 C 5.540113 4.939025 3.765071 2.454959 2.421135 25 C 4.156002 3.758600 2.487282 3.722030 1.400520 26 C 3.861266 6.237280 5.758755 10.318259 6.776905 27 C 4.886682 7.252950 6.585075 10.595053 7.416996 28 C 6.136775 8.538226 7.935188 11.942354 8.798422 29 C 6.574877 8.975083 8.560480 12.966577 9.573175 30 C 5.854754 8.180557 7.947067 12.749001 9.092045 31 C 4.507012 6.815411 6.585896 11.489306 7.751748 32 H 6.805454 8.046251 7.148606 9.019162 7.256264 33 H 5.688395 7.595828 7.199761 11.309942 8.077804 34 H 2.488947 4.244895 3.228455 7.126102 3.828837 35 H 2.120891 4.259577 4.328697 9.803168 5.703419 36 H 3.488837 1.079894 2.209945 6.601006 2.936501 37 H 4.817551 2.735318 2.724581 4.588549 2.160885 38 H 6.861531 5.068462 4.649327 2.673601 3.405613 39 H 6.185674 5.879232 4.636463 2.673606 3.405836 40 H 3.776991 4.027138 2.685981 4.597451 2.150854 41 H 4.924593 7.180374 6.336582 9.862436 6.983190 42 H 7.639979 10.041769 9.638565 13.991645 10.646577 43 H 6.488592 8.721440 8.631233 13.623377 9.850263 44 H 3.343216 5.072216 4.941540 9.814325 6.062039 45 H 2.572913 3.926966 3.506676 8.050580 4.428791 46 H 2.757447 4.791134 4.175562 8.557296 5.071014 47 H 2.694209 4.492160 4.395153 9.428293 5.581480 48 H 3.437698 5.710820 5.399748 10.231992 6.522453 21 22 23 24 25 21 C 0.000000 22 C 1.385854 0.000000 23 C 2.407070 1.400102 0.000000 24 C 2.791758 2.429322 1.399111 0.000000 25 C 2.417468 2.792103 2.407310 1.386924 0.000000 26 C 8.037346 9.085517 9.047358 7.954467 6.739806 27 C 8.738132 9.656012 9.421420 8.214905 7.122752 28 C 10.120118 11.041962 10.789685 9.564813 8.493149 29 C 10.853933 11.874819 11.751303 10.584796 9.433044 30 C 10.304667 11.422909 11.460719 10.390431 9.153086 31 C 8.941759 10.081148 10.174642 9.153332 7.886705 32 H 8.055672 8.510510 8.219664 7.432454 6.916415 33 H 9.088698 10.062990 10.128082 9.234318 8.168251 34 H 5.153966 6.040472 5.871787 4.755769 3.572903 35 H 6.797553 8.069086 8.394211 7.545772 6.169864 36 H 2.925271 4.245462 5.260785 5.279393 4.283140 37 H 1.084670 2.135839 3.386989 3.876215 3.404003 38 H 2.149340 1.084029 2.156939 3.409817 3.876088 39 H 3.875898 3.409989 2.155954 1.084167 2.150491 40 H 3.397932 3.875878 3.392079 2.145235 1.083813 41 H 8.325657 9.128914 8.760633 7.498974 6.508004 42 H 11.933234 12.944521 12.794875 11.608985 10.477456 43 H 11.012670 12.182945 12.306473 11.285348 10.016011 44 H 7.007967 8.168273 8.487633 7.731225 6.496971 45 H 5.363467 6.454205 6.739537 6.027475 4.845697 46 H 6.427844 7.413948 7.283595 6.128654 4.896931 47 H 6.780787 7.934904 8.077077 7.112157 5.799523 48 H 7.826866 8.928235 8.918345 7.808216 6.526013 26 27 28 29 30 26 C 0.000000 27 C 1.394293 0.000000 28 C 2.403749 1.386452 0.000000 29 C 2.824526 2.432428 1.385481 0.000000 30 C 2.444404 2.791696 2.382279 1.391329 0.000000 31 C 1.394902 2.381489 2.718984 2.393260 1.384723 32 H 5.533221 5.463991 6.244984 7.014227 7.068722 33 H 3.046029 3.542476 3.910773 3.886180 3.429511 34 H 3.199715 3.616862 5.002813 5.884085 5.638964 35 H 2.742971 4.022126 4.969774 5.021741 4.066014 36 H 7.288623 8.327115 9.605961 10.009549 9.168667 37 H 8.325563 9.165174 10.529225 11.146925 10.473917 38 H 10.059320 10.674872 12.061053 12.862478 12.363920 39 H 8.191161 8.269343 9.571089 10.685513 10.631449 40 H 5.930749 6.197760 7.548593 8.540493 8.353692 41 H 2.150675 1.082287 2.147021 3.405963 3.873828 42 H 3.907528 3.405922 2.145262 1.083300 2.165923 43 H 3.410226 3.874668 3.380835 2.166481 1.083595 44 H 2.746826 3.991135 4.918512 4.970047 4.035640 45 H 3.457349 4.471381 5.688705 6.114089 5.417819 46 H 3.345433 3.691526 4.797274 5.513596 5.287384 47 H 4.007637 4.730573 5.656221 5.989826 5.435424 48 H 2.668113 3.178717 3.938603 4.280103 3.909611 31 32 33 34 35 31 C 0.000000 32 H 6.375144 0.000000 33 H 2.971363 4.165279 0.000000 34 H 4.434388 4.969997 4.927327 0.000000 35 H 2.796710 7.125110 4.718419 3.514685 0.000000 36 H 7.807620 8.868588 8.521063 5.285684 5.202544 37 H 9.092437 8.520587 9.253302 5.682889 6.804429 38 H 11.008547 9.278730 10.902819 7.064478 8.937986 39 H 9.467028 7.467576 9.520573 5.036558 8.088793 40 H 7.143641 6.522813 7.582284 2.782555 5.629055 41 H 3.371748 5.126595 4.132180 3.185712 4.516107 42 H 3.388260 7.772413 4.648260 6.937108 6.028511 43 H 2.134500 7.861455 3.941169 6.556716 4.534120 44 H 2.800113 5.164791 2.692984 3.631052 2.578669 45 H 4.099380 4.605096 3.798086 2.526162 3.094192 46 H 4.286385 7.321765 6.176903 2.624294 3.062846 47 H 4.442189 8.547533 6.759275 3.893356 2.515663 48 H 3.110688 7.778991 5.647476 3.727043 2.483417 36 37 38 39 40 36 H 0.000000 37 H 2.306128 0.000000 38 H 4.709491 2.464208 0.000000 39 H 6.293653 4.960322 4.302514 0.000000 40 H 4.753040 4.298414 4.959881 2.479081 0.000000 41 H 8.257229 8.865401 10.170793 7.448687 5.535401 42 H 11.071700 12.230017 13.936524 11.670683 9.565555 43 H 9.657748 11.096202 13.090714 11.580625 9.260945 44 H 5.959131 7.007340 8.970630 8.259716 6.069975 45 H 4.833443 5.473370 7.275480 6.599232 4.537944 46 H 5.803915 6.862960 8.441115 6.357047 4.012455 47 H 5.385308 6.968543 8.868110 7.529349 5.134329 48 H 6.709289 8.105888 9.919745 8.074325 5.683702 41 42 43 44 45 41 H 0.000000 42 H 4.287078 0.000000 43 H 4.956916 2.528929 0.000000 44 H 4.485341 5.967435 4.507216 0.000000 45 H 4.552459 7.169549 6.066958 1.777936 0.000000 46 H 3.520119 6.476466 6.124273 4.754508 4.378105 47 H 4.895282 6.910232 6.020132 4.914935 4.848817 48 H 3.519391 5.182481 4.620217 4.441682 4.752855 46 47 48 46 H 0.000000 47 H 1.776389 0.000000 48 H 1.776197 1.772800 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357749 0.0722615 0.0650734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7842679367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.002244 0.001042 -0.000862 Rot= 1.000000 -0.000028 -0.000021 0.000055 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2360 78. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293027 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011550 0.000041933 -0.000004581 2 9 0.000026685 -0.000010784 -0.000015252 3 9 0.000062825 -0.000015098 -0.000038901 4 8 0.000017352 -0.000048907 0.000023892 5 7 -0.000032801 0.000143471 -0.000013800 6 7 0.000030590 -0.000015756 0.000008525 7 7 0.000062189 0.000025287 -0.000008436 8 7 -0.000008678 0.000008465 0.000008995 9 7 -0.000016751 -0.000008573 0.000004584 10 6 -0.000026894 -0.000013618 0.000019066 11 6 -0.000027628 -0.000093568 0.000015899 12 6 -0.000025792 -0.000126064 -0.000037921 13 6 -0.000084887 0.000145905 -0.000063256 14 6 -0.000022165 -0.000057433 -0.000022143 15 6 0.000059601 0.000020321 0.000021195 16 6 0.000019510 -0.000015305 -0.000016598 17 6 -0.000005856 -0.000025086 -0.000038505 18 6 0.000023400 0.000002177 0.000019172 19 6 0.000057161 0.000010860 0.000005297 20 6 0.000020633 -0.000007823 0.000012423 21 6 0.000000673 0.000002443 -0.000068618 22 6 0.000073436 -0.000036835 -0.000003055 23 6 -0.000068034 0.000015870 0.000001467 24 6 0.000025255 -0.000021348 0.000049118 25 6 -0.000062274 0.000033436 0.000015165 26 6 -0.000015959 -0.000025892 0.000030305 27 6 0.000022639 0.000008287 -0.000027235 28 6 -0.000092467 0.000023278 0.000101698 29 6 0.000019863 -0.000010138 -0.000021838 30 6 0.000005695 -0.000000556 -0.000016333 31 6 -0.000029105 0.000002132 0.000069122 32 1 -0.000000261 0.000011081 -0.000004183 33 1 -0.000009514 0.000015229 0.000013506 34 1 0.000018579 0.000000251 0.000007340 35 1 -0.000010211 -0.000003072 0.000000738 36 1 0.000006167 0.000000151 -0.000007547 37 1 -0.000002037 -0.000004808 -0.000006892 38 1 0.000007726 -0.000002787 -0.000011284 39 1 -0.000013230 0.000006570 0.000011650 40 1 -0.000011704 0.000007619 -0.000001654 41 1 0.000010081 -0.000000118 -0.000010215 42 1 -0.000006623 0.000004195 0.000004406 43 1 0.000005350 -0.000000643 -0.000004012 44 1 -0.000001833 0.000018320 -0.000012222 45 1 0.000022351 0.000002278 0.000007091 46 1 -0.000016309 -0.000007140 -0.000010346 47 1 -0.000020426 -0.000005718 0.000001960 48 1 0.000002130 0.000007512 0.000012213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145905 RMS 0.000035117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075653 RMS 0.000017321 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= -3.85D-07 DEPred=-5.44D-07 R= 7.07D-01 Trust test= 7.07D-01 RLast= 9.12D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00288 0.00305 0.00743 0.00974 Eigenvalues --- 0.01071 0.01108 0.01256 0.01570 0.01641 Eigenvalues --- 0.01741 0.01794 0.01872 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02197 Eigenvalues --- 0.02207 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02253 0.02262 0.02268 0.02272 Eigenvalues --- 0.02375 0.02457 0.02502 0.02539 0.02999 Eigenvalues --- 0.03660 0.04449 0.04720 0.05030 0.05464 Eigenvalues --- 0.05577 0.05657 0.05688 0.05857 0.06376 Eigenvalues --- 0.07034 0.08020 0.08521 0.09411 0.12692 Eigenvalues --- 0.15679 0.15726 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16024 0.16161 0.16412 0.17231 Eigenvalues --- 0.18595 0.19059 0.20804 0.22022 0.22359 Eigenvalues --- 0.22503 0.22886 0.23418 0.23559 0.23776 Eigenvalues --- 0.24300 0.24549 0.24723 0.24813 0.24969 Eigenvalues --- 0.25005 0.25010 0.25194 0.25565 0.25980 Eigenvalues --- 0.26454 0.28626 0.29022 0.29695 0.30631 Eigenvalues --- 0.31397 0.32968 0.34026 0.34492 0.34563 Eigenvalues --- 0.34599 0.34674 0.34821 0.35056 0.35348 Eigenvalues --- 0.35378 0.35493 0.35533 0.35548 0.35571 Eigenvalues --- 0.35631 0.35721 0.35786 0.36074 0.36522 Eigenvalues --- 0.37830 0.39454 0.39979 0.41914 0.42552 Eigenvalues --- 0.43169 0.43336 0.44791 0.45792 0.46685 Eigenvalues --- 0.46720 0.46917 0.46986 0.47237 0.47546 Eigenvalues --- 0.47742 0.48112 0.50094 0.51550 0.52703 Eigenvalues --- 0.53298 0.53747 0.54387 0.56781 0.60248 Eigenvalues --- 0.64482 0.66580 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.96083768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28360 -0.04449 0.00236 -0.14921 -0.24578 RFO-DIIS coefs: 0.09824 0.04929 -0.00705 0.00167 0.01137 Iteration 1 RMS(Cart)= 0.00146575 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000169 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 3.27706 -0.00002 0.00004 -0.00010 -0.00005 3.27700 R2 3.24459 -0.00000 -0.00004 0.00002 -0.00002 3.24458 R3 2.55776 -0.00003 -0.00002 -0.00004 -0.00006 2.55770 R4 2.53949 0.00008 -0.00002 0.00012 0.00009 2.53958 R5 2.65579 0.00006 0.00001 0.00010 0.00010 2.65589 R6 1.84163 0.00000 -0.00006 0.00004 -0.00002 1.84161 R7 2.54745 0.00003 -0.00007 0.00011 0.00004 2.54748 R8 2.54204 -0.00005 0.00008 -0.00013 -0.00006 2.54199 R9 2.73969 0.00004 0.00007 0.00006 0.00012 2.73982 R10 2.49368 -0.00001 -0.00002 -0.00000 -0.00002 2.49365 R11 2.56909 -0.00000 0.00008 -0.00004 0.00004 2.56913 R12 2.49566 0.00005 -0.00005 0.00013 0.00007 2.49574 R13 2.45991 0.00001 0.00002 0.00002 0.00004 2.45995 R14 2.61011 -0.00000 0.00001 0.00000 0.00001 2.61012 R15 2.18819 -0.00001 0.00004 -0.00002 0.00002 2.18821 R16 2.04230 0.00000 -0.00002 0.00002 0.00000 2.04230 R17 2.04376 0.00000 -0.00001 0.00001 0.00000 2.04376 R18 2.92956 -0.00005 0.00014 -0.00020 -0.00007 2.92949 R19 2.06203 0.00001 -0.00007 0.00007 -0.00000 2.06202 R20 2.06251 0.00000 -0.00003 0.00002 -0.00001 2.06250 R21 2.94783 -0.00001 0.00013 -0.00001 0.00012 2.94795 R22 2.88021 -0.00007 0.00009 -0.00028 -0.00019 2.88002 R23 2.90015 -0.00003 -0.00002 -0.00009 -0.00011 2.90004 R24 2.84729 -0.00003 -0.00011 0.00003 -0.00008 2.84721 R25 2.06542 0.00001 -0.00008 0.00006 -0.00003 2.06539 R26 2.06365 -0.00001 -0.00000 -0.00003 -0.00004 2.06361 R27 2.06354 0.00002 -0.00005 0.00008 0.00002 2.06356 R28 2.06415 -0.00001 0.00001 -0.00003 -0.00002 2.06413 R29 2.58328 0.00000 0.00004 -0.00003 0.00001 2.58329 R30 2.04070 -0.00001 0.00002 -0.00003 -0.00001 2.04069 R31 2.78588 0.00001 0.00002 0.00001 0.00004 2.78592 R32 2.71763 0.00003 -0.00010 0.00012 0.00001 2.71764 R33 2.64771 -0.00005 0.00011 -0.00014 -0.00003 2.64768 R34 2.64660 -0.00006 0.00011 -0.00017 -0.00006 2.64654 R35 2.61888 0.00005 -0.00003 0.00009 0.00007 2.61895 R36 2.04973 -0.00000 -0.00002 0.00001 -0.00002 2.04971 R37 2.64581 -0.00007 0.00012 -0.00018 -0.00006 2.64574 R38 2.04852 -0.00001 0.00001 -0.00003 -0.00003 2.04849 R39 2.64394 -0.00004 0.00006 -0.00010 -0.00003 2.64390 R40 2.62091 0.00005 -0.00003 0.00010 0.00007 2.62097 R41 2.04878 -0.00002 0.00002 -0.00005 -0.00004 2.04874 R42 2.04811 -0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63483 0.00001 0.00003 0.00000 0.00003 2.63486 R44 2.63598 -0.00002 -0.00001 -0.00004 -0.00006 2.63593 R45 2.62002 -0.00005 0.00003 -0.00010 -0.00007 2.61994 R46 2.04523 0.00000 0.00002 0.00000 0.00002 2.04525 R47 2.61818 -0.00001 0.00006 -0.00005 0.00001 2.61819 R48 2.62923 -0.00000 -0.00004 0.00002 -0.00002 2.62921 R49 2.04714 -0.00000 0.00002 -0.00002 0.00001 2.04715 R50 2.61675 0.00002 0.00001 0.00004 0.00005 2.61680 R51 2.04770 -0.00000 -0.00001 -0.00000 -0.00001 2.04769 A1 1.56250 -0.00001 -0.00005 0.00001 -0.00004 1.56247 A2 1.86829 0.00003 0.00016 0.00006 0.00022 1.86851 A3 1.91401 -0.00000 0.00011 -0.00014 -0.00003 1.91399 A4 2.11197 -0.00003 -0.00020 0.00003 -0.00017 2.11180 A5 2.25525 0.00003 0.00009 0.00007 0.00016 2.25541 A6 1.79086 0.00000 -0.00015 0.00019 0.00004 1.79090 A7 1.78725 -0.00002 -0.00012 0.00008 -0.00003 1.78721 A8 1.95437 0.00000 -0.00017 0.00014 -0.00002 1.95435 A9 2.00617 0.00001 0.00017 -0.00018 -0.00001 2.00616 A10 2.12418 0.00001 -0.00011 0.00017 0.00005 2.12423 A11 2.15281 -0.00001 -0.00005 0.00001 -0.00004 2.15277 A12 1.92646 0.00001 -0.00001 0.00004 0.00004 1.92650 A13 2.14316 -0.00001 -0.00009 -0.00000 -0.00009 2.14306 A14 2.21353 -0.00001 0.00010 -0.00004 0.00006 2.21359 A15 1.94479 0.00002 -0.00014 0.00010 -0.00004 1.94475 A16 1.90231 -0.00001 0.00023 -0.00020 0.00003 1.90234 A17 1.86013 -0.00002 0.00000 -0.00019 -0.00019 1.85994 A18 1.93268 -0.00000 0.00021 -0.00007 0.00014 1.93282 A19 1.91810 0.00000 -0.00013 0.00014 0.00000 1.91810 A20 1.90405 0.00001 -0.00017 0.00022 0.00004 1.90409 A21 1.91257 -0.00000 -0.00014 0.00006 -0.00008 1.91249 A22 1.93190 -0.00002 -0.00020 0.00005 -0.00015 1.93175 A23 1.86739 0.00000 0.00017 -0.00014 0.00003 1.86741 A24 1.91941 0.00001 0.00004 0.00007 0.00011 1.91952 A25 1.90661 -0.00000 0.00008 -0.00006 0.00003 1.90663 A26 1.92516 0.00001 0.00006 0.00001 0.00007 1.92523 A27 1.93810 0.00002 -0.00009 0.00010 0.00001 1.93811 A28 1.92768 -0.00003 -0.00063 0.00033 -0.00029 1.92739 A29 1.88692 0.00000 0.00030 -0.00022 0.00008 1.88701 A30 1.91058 0.00001 0.00031 -0.00009 0.00022 1.91080 A31 1.90979 -0.00001 0.00002 -0.00004 -0.00001 1.90977 A32 1.88994 0.00001 0.00009 -0.00010 -0.00000 1.88994 A33 1.91735 0.00003 0.00010 0.00015 0.00024 1.91759 A34 1.92430 -0.00001 -0.00010 -0.00003 -0.00013 1.92417 A35 1.92890 -0.00002 -0.00004 -0.00012 -0.00015 1.92875 A36 1.89981 -0.00001 -0.00001 0.00001 0.00000 1.89982 A37 1.89909 -0.00000 0.00005 0.00000 0.00005 1.89915 A38 1.89383 0.00001 -0.00000 -0.00001 -0.00002 1.89382 A39 1.98787 0.00001 0.00013 -0.00008 0.00005 1.98791 A40 2.13718 -0.00003 0.00019 -0.00021 -0.00002 2.13716 A41 2.15792 0.00002 -0.00029 0.00027 -0.00002 2.15791 A42 1.92591 0.00002 -0.00001 0.00007 0.00006 1.92597 A43 2.10949 -0.00001 0.00000 -0.00002 -0.00002 2.10948 A44 2.24752 -0.00001 0.00001 -0.00005 -0.00004 2.24749 A45 1.99404 -0.00002 0.00010 -0.00015 -0.00005 1.99399 A46 2.08482 0.00001 -0.00006 0.00008 0.00002 2.08484 A47 2.20424 0.00001 -0.00004 0.00007 0.00003 2.20427 A48 2.11051 0.00002 0.00001 0.00007 0.00008 2.11060 A49 2.09079 -0.00000 -0.00008 0.00004 -0.00004 2.09076 A50 2.08188 -0.00002 0.00006 -0.00011 -0.00005 2.08183 A51 2.10514 0.00001 -0.00004 0.00007 0.00002 2.10517 A52 2.09822 -0.00001 0.00007 -0.00009 -0.00002 2.09821 A53 2.07968 -0.00000 -0.00002 0.00002 -0.00001 2.07967 A54 2.08631 0.00001 -0.00006 0.00006 0.00000 2.08631 A55 2.10273 0.00000 -0.00004 0.00004 -0.00000 2.10273 A56 2.09410 -0.00001 0.00010 -0.00010 0.00000 2.09411 A57 2.09016 0.00002 -0.00007 0.00007 0.00001 2.09017 A58 2.09127 0.00000 -0.00007 0.00006 -0.00001 2.09126 A59 2.10175 -0.00002 0.00013 -0.00013 -0.00000 2.10175 A60 2.08656 0.00001 -0.00009 0.00007 -0.00002 2.08654 A61 2.09376 -0.00001 0.00011 -0.00010 0.00002 2.09378 A62 2.10285 0.00000 -0.00002 0.00002 0.00001 2.10286 A63 2.10467 0.00001 0.00000 0.00004 0.00005 2.10472 A64 2.08384 -0.00002 0.00001 -0.00011 -0.00010 2.08374 A65 2.09465 0.00001 -0.00001 0.00007 0.00005 2.09470 A66 2.10652 0.00001 0.00005 0.00001 0.00006 2.10658 A67 2.12968 -0.00002 0.00001 -0.00010 -0.00009 2.12959 A68 2.04658 0.00001 -0.00005 0.00008 0.00003 2.04661 A69 2.08801 -0.00001 0.00005 -0.00007 -0.00002 2.08799 A70 2.09477 0.00002 -0.00003 0.00011 0.00008 2.09485 A71 2.10039 -0.00001 -0.00002 -0.00003 -0.00005 2.10034 A72 2.06800 -0.00001 0.00002 -0.00004 -0.00003 2.06797 A73 2.07385 -0.00001 0.00006 -0.00005 0.00001 2.07386 A74 2.14133 0.00002 -0.00008 0.00010 0.00002 2.14136 A75 2.06241 -0.00001 0.00006 -0.00006 0.00000 2.06241 A76 2.09754 0.00001 -0.00005 0.00008 0.00002 2.09756 A77 2.12324 -0.00000 -0.00001 -0.00002 -0.00002 2.12321 A78 2.07883 0.00000 -0.00004 0.00003 -0.00001 2.07882 A79 2.12376 -0.00001 0.00001 -0.00004 -0.00004 2.12373 A80 2.08059 0.00001 0.00004 0.00001 0.00005 2.08064 A81 2.07849 0.00000 -0.00004 0.00001 -0.00003 2.07847 A82 2.05543 0.00001 -0.00003 0.00007 0.00004 2.05547 A83 2.14920 -0.00002 0.00006 -0.00008 -0.00002 2.14918 A84 3.14186 -0.00003 0.00033 -0.00053 -0.00019 3.14167 A85 3.14152 0.00003 -0.00053 0.00102 0.00048 3.14200 D1 0.00019 -0.00002 -0.00067 0.00020 -0.00047 -0.00028 D2 3.12053 -0.00001 0.00064 -0.00054 0.00010 3.12063 D3 0.00680 0.00002 0.00054 -0.00012 0.00042 0.00722 D4 -3.11253 0.00000 0.00034 -0.00021 0.00013 -3.11240 D5 1.23798 -0.00001 0.00020 -0.00040 -0.00020 1.23778 D6 -0.88190 -0.00000 0.00037 -0.00056 -0.00019 -0.88208 D7 -2.98007 -0.00001 0.00032 -0.00052 -0.00020 -2.98027 D8 0.00587 0.00000 0.00013 -0.00002 0.00011 0.00598 D9 3.08624 -0.00001 0.00016 -0.00067 -0.00052 3.08572 D10 -0.00710 -0.00000 -0.00005 -0.00003 -0.00008 -0.00718 D11 -3.14051 0.00000 0.00006 0.00011 0.00017 -3.14035 D12 -3.08094 0.00001 -0.00006 0.00069 0.00063 -3.08032 D13 0.06883 0.00002 0.00005 0.00083 0.00087 0.06970 D14 -1.57180 0.00001 -0.00009 0.00024 0.00015 -1.57164 D15 2.57333 0.00000 -0.00042 0.00040 -0.00002 2.57331 D16 0.52067 0.00001 -0.00033 0.00035 0.00002 0.52069 D17 1.49535 -0.00001 -0.00006 -0.00056 -0.00062 1.49474 D18 -0.64270 -0.00001 -0.00039 -0.00040 -0.00079 -0.64349 D19 -2.69536 -0.00001 -0.00030 -0.00045 -0.00075 -2.69612 D20 -0.00295 -0.00001 -0.00017 0.00007 -0.00010 -0.00306 D21 3.13181 -0.00000 0.00005 -0.00008 -0.00002 3.13179 D22 -0.00111 0.00000 0.00015 -0.00009 0.00006 -0.00105 D23 -3.13575 -0.00000 -0.00008 0.00006 -0.00002 -3.13577 D24 0.00486 -0.00000 -0.00005 0.00007 0.00001 0.00487 D25 3.13786 -0.00001 -0.00017 -0.00007 -0.00024 3.13762 D26 -0.00713 0.00002 0.00060 -0.00022 0.00038 -0.00675 D27 -3.12717 0.00001 -0.00073 0.00053 -0.00020 -3.12737 D28 0.01271 -0.00000 -0.00017 0.00013 -0.00005 0.01266 D29 3.14141 -0.00000 -0.00032 0.00011 -0.00021 3.14120 D30 0.94892 0.00000 0.00048 -0.00063 -0.00015 0.94877 D31 3.07631 -0.00002 0.00016 -0.00049 -0.00033 3.07598 D32 -1.09168 -0.00000 0.00031 -0.00046 -0.00015 -1.09184 D33 3.06942 0.00000 0.00082 -0.00087 -0.00004 3.06937 D34 -1.08638 -0.00002 0.00051 -0.00072 -0.00022 -1.08660 D35 1.02881 -0.00000 0.00065 -0.00070 -0.00004 1.02877 D36 -1.10893 0.00001 0.00065 -0.00055 0.00010 -1.10883 D37 1.01845 -0.00000 0.00033 -0.00041 -0.00007 1.01838 D38 3.13365 0.00001 0.00048 -0.00038 0.00010 3.13375 D39 -1.01073 -0.00000 0.00030 0.00007 0.00037 -1.01036 D40 1.11229 -0.00000 0.00019 0.00025 0.00045 1.11274 D41 -3.10597 -0.00001 0.00013 0.00020 0.00033 -3.10564 D42 -3.12657 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0.00112 3.09398 D61 -1.09658 0.00001 0.00062 0.00058 0.00120 -1.09538 D62 0.99711 -0.00000 0.00052 0.00047 0.00099 0.99810 D63 2.35516 -0.00002 -0.00272 -0.00006 -0.00278 2.35238 D64 -0.80977 -0.00001 -0.00128 -0.00087 -0.00215 -0.81193 D65 -1.78882 -0.00001 -0.00305 0.00023 -0.00282 -1.79164 D66 1.32943 0.00000 -0.00161 -0.00059 -0.00219 1.32724 D67 0.29208 -0.00001 -0.00279 0.00008 -0.00271 0.28937 D68 -2.87286 0.00000 -0.00135 -0.00074 -0.00209 -2.87495 D69 -0.01233 -0.00002 -0.00033 0.00003 -0.00031 -0.01264 D70 -3.14000 -0.00001 -0.00017 0.00004 -0.00013 -3.14013 D71 3.10474 0.00000 -0.00011 0.00012 0.00001 3.10475 D72 -0.02293 0.00001 0.00005 0.00014 0.00019 -0.02274 D73 2.85878 0.00001 0.00061 0.00024 0.00085 2.85962 D74 -0.28395 0.00001 0.00062 0.00021 0.00083 -0.28312 D75 -0.29739 0.00000 0.00044 0.00022 0.00066 -0.29673 D76 2.84306 0.00000 0.00045 0.00019 0.00064 2.84371 D77 3.12892 0.00000 0.00000 0.00009 0.00009 3.12901 D78 -0.03106 0.00000 0.00013 0.00001 0.00014 -0.03092 D79 -0.01154 0.00000 -0.00001 0.00011 0.00010 -0.01144 D80 3.11167 0.00000 0.00011 0.00004 0.00015 3.11182 D81 -3.13242 -0.00000 -0.00003 -0.00003 -0.00006 -3.13248 D82 0.00124 -0.00000 -0.00002 -0.00002 -0.00003 0.00121 D83 0.00805 -0.00000 -0.00001 -0.00006 -0.00007 0.00798 D84 -3.14147 -0.00000 -0.00000 -0.00004 -0.00005 -3.14152 D85 0.00706 -0.00000 0.00003 -0.00007 -0.00004 0.00702 D86 3.13940 -0.00000 0.00007 -0.00011 -0.00004 3.13935 D87 -3.11634 -0.00000 -0.00009 0.00000 -0.00009 -3.11643 D88 0.01599 -0.00000 -0.00005 -0.00004 -0.00009 0.01590 D89 3.13875 -0.00000 0.00002 -0.00009 -0.00007 3.13868 D90 0.00097 -0.00000 -0.00003 -0.00002 -0.00005 0.00092 D91 0.00637 -0.00000 -0.00002 -0.00005 -0.00007 0.00629 D92 -3.13141 -0.00000 -0.00007 0.00002 -0.00005 -3.13146 D93 3.14101 0.00000 -0.00004 0.00015 0.00010 3.14111 D94 0.00301 0.00000 -0.00003 0.00008 0.00005 0.00306 D95 -0.00440 0.00000 0.00000 0.00007 0.00008 -0.00432 D96 3.14079 0.00000 0.00002 0.00001 0.00003 3.14081 D97 -0.00018 -0.00000 0.00002 -0.00003 -0.00001 -0.00019 D98 -3.13379 -0.00000 0.00001 -0.00005 -0.00004 -3.13383 D99 3.13781 0.00000 0.00000 0.00003 0.00003 3.13784 D100 0.00420 0.00000 -0.00001 0.00002 0.00001 0.00420 D101 -3.11125 0.00000 -0.00004 0.00014 0.00011 -3.11114 D102 0.02580 0.00000 0.00003 0.00012 0.00016 0.02595 D103 0.00064 -0.00000 0.00017 -0.00023 -0.00007 0.00057 D104 3.13769 -0.00000 0.00024 -0.00026 -0.00002 3.13767 D105 -0.01927 -0.00000 0.00010 -0.00021 -0.00012 -0.01938 D106 3.10963 -0.00000 -0.00003 -0.00003 -0.00005 3.10958 D107 -3.13073 0.00000 -0.00011 0.00017 0.00006 -3.13068 D108 -0.00183 0.00000 -0.00023 0.00036 0.00012 -0.00171 D109 3.14031 -0.00000 -0.00002 0.00003 0.00001 3.14032 D110 0.00094 -0.00000 -0.00002 -0.00003 -0.00006 0.00089 D111 0.00328 0.00000 -0.00009 0.00005 -0.00004 0.00324 D112 -3.13609 -0.00000 -0.00009 -0.00001 -0.00011 -3.13619 D113 -3.14073 0.00000 -0.00007 0.00014 0.00007 -3.14067 D114 0.00036 -0.00000 -0.00003 -0.00001 -0.00004 0.00031 D115 -0.00137 0.00000 -0.00007 0.00020 0.00013 -0.00124 D116 3.13972 0.00000 -0.00003 0.00005 0.00002 3.13974 D117 0.00020 -0.00000 0.00001 -0.00008 -0.00007 0.00013 D118 3.14063 -0.00000 0.00001 -0.00014 -0.00012 3.14051 D119 -3.14088 0.00000 -0.00003 0.00006 0.00004 -3.14085 D120 -0.00045 -0.00000 -0.00003 0.00001 -0.00001 -0.00046 D121 3.13048 -0.00000 0.00003 -0.00001 0.00001 3.13049 D122 0.00142 -0.00000 0.00015 -0.00020 -0.00005 0.00137 D123 -0.00998 0.00000 0.00002 0.00004 0.00006 -0.00992 D124 -3.13904 -0.00000 0.00014 -0.00015 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008445 0.000006 NO RMS Displacement 0.001466 0.000004 NO Predicted change in Energy=-2.396463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963541 7.945974 6.664669 2 9 0 -2.010566 10.803681 2.890014 3 9 0 2.350718 9.527867 -0.057169 4 8 0 1.107168 8.410461 4.442930 5 7 0 1.134451 11.171043 5.057127 6 7 0 2.183757 10.902097 5.859573 7 7 0 2.700259 12.558060 4.412568 8 7 0 -0.483069 7.356232 6.490817 9 7 0 3.712763 4.225033 12.039204 10 6 0 3.095518 11.757896 5.438146 11 6 0 1.460902 12.154571 4.199478 12 6 0 -0.086288 10.393053 5.138295 13 6 0 -0.044658 9.172741 4.183156 14 6 0 -1.330279 8.308346 4.366356 15 6 0 -1.304165 7.080027 3.446758 16 6 0 -1.463447 7.860818 5.798861 17 6 0 -2.195111 7.254277 8.035438 18 6 0 -0.876165 7.012576 7.769543 19 6 0 2.938033 4.698310 11.320421 20 6 0 0.107386 6.424066 8.696730 21 6 0 -0.142560 6.372927 10.074399 22 6 0 0.780055 5.804816 10.938530 23 6 0 1.975713 5.285653 10.427591 24 6 0 2.241873 5.338886 9.055080 25 6 0 1.309600 5.906055 8.199019 26 6 0 0.061613 9.664353 2.744500 27 6 0 1.175621 9.352487 1.966154 28 6 0 1.266306 9.841505 0.672020 29 6 0 0.287326 10.640293 0.103595 30 6 0 -0.828981 10.957469 0.871071 31 6 0 -0.919433 10.467602 2.163117 32 1 0 4.076222 11.811049 5.889139 33 1 0 0.772298 12.538649 3.459223 34 1 0 0.973274 7.974604 5.304223 35 1 0 -2.195251 8.929063 4.119191 36 1 0 -2.751776 7.048755 8.937681 37 1 0 -1.056202 6.794424 10.479474 38 1 0 0.585278 5.768311 12.004278 39 1 0 3.170454 4.935271 8.667515 40 1 0 1.504804 5.944758 7.133639 41 1 0 1.965644 8.735322 2.374002 42 1 0 0.400737 11.001692 -0.911331 43 1 0 -1.628046 11.578513 0.483818 44 1 0 -0.934767 11.038083 4.904444 45 1 0 -0.170469 10.053031 6.171983 46 1 0 -0.416147 6.479473 3.654741 47 1 0 -2.191950 6.465848 3.611274 48 1 0 -1.284264 7.386988 2.398674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829355 0.000000 3 F 8.713601 5.416123 0.000000 4 O 4.660745 4.226028 4.800616 0.000000 5 N 5.456996 3.836987 5.507755 2.828214 0.000000 6 N 5.990118 5.140069 6.076531 3.061727 1.348070 7 N 7.643425 5.252418 5.411359 4.443134 2.188842 8 N 2.555536 5.213821 7.458047 2.798944 4.384589 9 N 9.343664 12.638939 13.277706 9.055955 10.180576 10 C 7.262734 5.785810 5.977144 4.018621 2.082151 11 C 6.585223 3.948505 5.080393 3.768655 1.345162 12 C 4.073892 2.987679 5.803482 2.416307 1.449849 13 C 4.022778 2.863036 4.883063 1.405438 2.479382 14 C 2.842728 2.978099 5.882563 2.440786 3.840195 15 C 3.722680 3.830739 5.623841 2.928641 5.027579 16 C 1.734116 4.173868 7.184706 2.957822 4.272801 17 C 1.716956 6.253616 9.556363 5.014770 5.941159 18 C 2.539511 6.282447 8.831584 4.117528 5.356549 19 C 8.188524 11.525448 12.374131 8.026955 9.185751 20 C 3.984478 7.575269 9.554940 4.800015 6.069214 21 C 4.696666 8.645022 10.900402 6.117745 7.058731 22 C 6.071652 9.876984 11.714670 7.006369 7.969497 23 C 6.755229 10.156482 11.316679 6.806979 8.011705 24 C 6.293433 9.271206 10.029581 5.656329 7.157099 25 C 4.977472 7.949577 9.075577 4.518986 6.133698 26 C 5.241385 2.369213 3.620495 2.355863 2.961307 27 C 6.417709 3.620949 2.346369 2.650758 3.586496 28 C 7.576047 4.072244 1.343888 4.036456 4.584128 29 C 7.802256 3.615403 2.349665 4.947133 5.053395 30 C 6.869588 2.344339 3.607752 4.795216 4.628579 31 C 5.549861 1.353477 4.062839 3.679197 3.617812 32 H 8.068365 6.859922 6.599157 4.740338 3.123439 33 H 6.732314 3.328430 4.890934 4.256965 2.134198 34 H 4.165351 4.768163 5.749305 0.974538 3.210024 35 H 2.834818 2.249262 6.202128 3.358530 4.122271 36 H 2.452841 7.157034 10.634321 6.078526 6.866929 37 H 4.417776 8.636252 11.406124 6.612987 7.304491 38 H 6.771097 10.731410 12.756549 8.026662 8.817823 39 H 7.120507 9.729374 9.893635 5.846470 7.487660 40 H 4.918425 7.346789 8.078488 3.671202 5.635878 41 H 6.582535 4.511610 2.585924 2.263400 3.717900 42 H 8.834680 4.505976 2.589243 5.990128 6.015772 43 H 7.292586 2.556652 4.508700 5.761294 5.358412 44 H 4.095785 2.295694 6.139444 3.359596 2.079099 45 H 3.533225 3.836763 6.740514 2.705552 2.048334 46 H 4.207078 4.671804 5.543151 2.582720 5.136328 47 H 3.479849 4.401126 6.593122 3.918845 5.940900 48 H 4.618567 3.527424 4.881354 3.308387 5.218872 6 7 8 9 10 6 N 0.000000 7 N 2.258941 0.000000 8 N 4.481472 6.442959 0.000000 9 N 9.225448 11.341520 7.628500 0.000000 10 C 1.319584 1.359523 5.769666 10.034888 0.000000 11 C 2.201619 1.320688 5.661565 11.375841 2.088928 12 C 2.435666 3.602608 3.347989 10.004989 3.475140 13 C 3.281292 4.364354 2.969378 10.015763 4.256610 14 C 4.615809 5.857256 2.477422 10.048797 5.712776 15 C 5.709246 6.853981 3.164930 10.351362 6.723489 16 C 4.749227 6.428246 1.301749 8.885604 6.008452 17 C 6.100448 8.075888 2.308103 7.753028 7.417497 18 C 5.304665 7.403545 1.381218 6.859932 6.612695 19 C 8.299203 10.466644 6.487955 1.157950 9.190414 20 C 5.693289 7.918518 2.466500 5.385780 6.927990 21 C 6.609833 8.854029 3.731608 4.830882 7.808834 22 C 7.331334 9.585493 4.876938 3.508273 8.429398 23 C 7.242549 9.465378 5.082430 2.596065 8.248543 24 C 6.415915 8.595319 4.250933 3.508445 7.417184 25 C 5.585480 7.779481 2.869604 4.831982 6.712374 26 C 3.967263 4.256577 4.433846 11.371394 4.565438 27 C 4.310028 4.311052 5.216211 11.584222 4.639690 28 C 5.373758 4.840206 6.564700 12.912892 5.452938 29 C 6.065994 5.297861 7.223238 13.976693 6.131266 30 C 5.827933 5.249727 6.683570 13.808705 6.074582 31 C 4.845860 4.746812 5.347899 12.568373 5.339523 32 H 2.099641 2.152107 6.402698 9.772565 1.080741 33 H 3.229891 2.150878 6.133837 12.303602 3.150089 34 H 3.216192 4.978513 1.977707 8.180712 4.339948 35 H 5.108571 6.100960 3.321141 10.943452 6.142815 36 H 6.977283 8.975176 3.350928 7.706044 8.283333 37 H 6.979526 9.172668 4.068598 5.637159 8.202915 38 H 8.165065 10.402302 5.836190 3.487705 9.235286 39 H 6.667917 8.742572 4.893597 3.488098 7.548685 40 H 5.163277 7.250456 2.521332 5.647752 6.260802 41 H 4.109951 4.394172 4.984601 10.807926 4.449894 42 H 7.002444 6.004497 8.298330 14.986961 6.938988 43 H 6.624660 5.926956 7.431195 14.701185 6.847598 44 H 3.264346 3.970603 4.034432 10.905136 4.128700 45 H 2.522081 4.196641 2.733514 9.136155 3.756562 46 H 5.583940 6.872810 2.969260 9.614032 6.585900 47 H 6.624346 7.854351 3.464798 10.531709 7.700685 48 H 6.030007 6.831704 4.169951 11.309645 6.893890 11 12 13 14 15 11 C 0.000000 12 C 2.525494 0.000000 13 C 3.340402 1.550221 0.000000 14 C 4.755207 2.547432 1.559989 0.000000 15 C 5.827794 3.914162 2.551097 1.534637 0.000000 16 C 5.435638 2.957216 2.518850 1.506680 2.483424 17 C 7.217611 4.763663 4.810928 3.914225 4.677621 18 C 6.681868 4.356029 4.268476 3.669730 4.344445 19 C 10.415641 8.932821 8.936304 8.922436 9.255452 20 C 7.409182 5.334119 5.286841 4.936550 5.475854 21 C 8.397214 6.366294 6.523441 6.143148 6.765719 22 C 9.284275 7.446153 7.593296 7.342659 7.880152 23 C 9.286359 7.636363 7.627865 7.536898 7.918928 24 C 8.404782 6.804861 6.607746 6.600158 6.859973 25 C 7.420456 5.608001 5.350925 5.237295 5.549231 26 C 3.205644 2.506618 1.524043 2.531114 3.006203 27 C 3.594551 3.568988 2.537023 3.623636 3.674996 28 C 4.222689 4.699078 3.807092 4.768748 4.683188 29 C 4.521790 5.054595 4.348189 5.121109 5.136640 30 C 4.213658 4.367993 3.843218 4.414315 4.679158 31 C 3.557896 3.090530 2.553910 3.112145 3.642996 32 H 3.132549 4.461051 5.181959 6.619521 7.569436 33 H 1.081512 2.856578 3.538479 4.810321 5.840241 34 H 4.350904 2.645581 1.930935 2.509450 3.071999 35 H 4.876249 2.762167 2.165300 1.092958 2.159893 36 H 8.140429 5.720532 5.869013 4.950175 5.678626 37 H 8.631647 6.512990 6.806117 6.303751 7.042879 38 H 10.122546 8.305477 8.553181 8.273994 8.861250 39 H 8.660497 7.269742 6.957195 7.080551 7.202673 40 H 6.868261 5.128382 4.639618 4.613253 4.772027 41 H 3.908759 3.820971 2.739651 3.874906 3.818698 42 H 5.345414 6.099641 5.431136 6.172886 6.105660 43 H 4.866166 5.044451 4.688279 5.084955 5.396322 44 H 2.735462 1.091177 2.189075 2.810237 4.234089 45 H 3.311891 1.091426 2.178571 2.765750 4.189376 46 H 6.002232 4.198315 2.769642 2.164904 1.092016 47 H 6.786080 4.710472 3.502168 2.169660 1.091990 48 H 5.788668 4.239941 2.812457 2.173199 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430124 0.000000 18 C 2.224410 1.367019 0.000000 19 C 7.737060 6.608574 5.701988 0.000000 20 C 3.595750 2.535360 1.474243 4.227830 0.000000 21 C 4.715802 3.024418 2.501937 3.721151 1.401092 22 C 5.972993 4.402328 3.774153 2.455009 2.421078 23 C 6.315413 5.195542 4.263883 1.438115 2.789716 24 C 5.540081 4.939152 3.765103 2.454943 2.421170 25 C 4.155916 3.758651 2.487248 3.722042 1.400489 26 C 3.861045 6.236609 5.758680 10.319001 6.777212 27 C 4.886655 7.252622 6.585159 10.595742 7.417373 28 C 6.136707 8.537862 7.935228 11.943013 8.798748 29 C 6.574705 8.974505 8.560420 12.967290 9.573449 30 C 5.854478 8.179737 7.946906 12.749760 9.092275 31 C 4.506652 6.814468 6.585673 11.490039 7.751945 32 H 6.804440 8.043655 7.147544 9.021382 7.256295 33 H 5.688107 7.594199 7.199567 11.311930 8.078473 34 H 2.489020 4.244652 3.228579 7.126641 3.829234 35 H 2.120843 4.259331 4.328738 9.803448 5.703596 36 H 3.488758 1.079888 2.209926 6.601209 2.936511 37 H 4.817798 2.735304 2.724652 4.588551 2.160850 38 H 6.861709 5.068564 4.649408 2.673578 3.405623 39 H 6.185550 5.879337 4.636451 2.673590 3.405841 40 H 3.776696 4.027090 2.685818 4.597490 2.150760 41 H 4.924741 7.180337 6.336844 9.863134 6.983690 42 H 7.639827 10.041227 9.638521 13.992364 10.646857 43 H 6.488300 8.720525 8.631042 13.624178 9.850481 44 H 3.342828 5.070383 4.941349 9.816112 6.062728 45 H 2.572316 3.924877 3.506361 8.052468 4.429553 46 H 2.757208 4.791194 4.174614 8.554865 5.069399 47 H 2.694846 4.493869 4.395612 9.427188 5.581269 48 H 3.437717 5.711425 5.399349 10.230071 6.521459 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407071 1.400067 0.000000 24 C 2.791733 2.429277 1.399093 0.000000 25 C 2.417392 2.792058 2.407310 1.386959 0.000000 26 C 8.037573 9.085940 9.048021 7.955288 6.740478 27 C 8.738364 9.656395 9.422059 8.215762 7.123513 28 C 10.120310 11.042306 10.790283 9.565615 8.493842 29 C 10.854131 11.875203 11.751925 10.585568 9.433660 30 C 10.304875 11.423334 11.461365 10.391180 9.153640 31 C 8.941940 10.081553 10.175265 9.154056 7.887231 32 H 8.055290 8.510928 8.221343 7.434844 6.917998 33 H 9.089205 10.064025 10.129774 9.236333 8.169802 34 H 5.154128 6.040755 5.872329 4.756604 3.573773 35 H 6.797931 8.069495 8.394480 7.545889 6.169891 36 H 2.925214 4.245540 5.260942 5.279580 4.283241 37 H 1.084660 2.135859 3.386974 3.876182 3.403922 38 H 2.149358 1.084015 2.156898 3.409763 3.876030 39 H 3.875853 3.409931 2.155932 1.084147 2.150509 40 H 3.397823 3.875827 3.392093 2.145294 1.083807 41 H 8.325956 9.129328 8.761314 7.499925 6.508915 42 H 11.933436 12.944907 12.795500 11.609759 10.478074 43 H 11.012903 12.183412 12.307144 11.286086 10.016529 44 H 7.008546 8.169326 8.489199 7.733024 6.498393 45 H 5.364028 6.455292 6.741231 6.029495 4.847358 46 H 6.426368 7.412128 7.281325 6.126146 4.894637 47 H 6.780901 7.934637 8.076166 7.110827 5.798416 48 H 7.826147 8.927140 8.916646 7.806158 6.524209 26 27 28 29 30 26 C 0.000000 27 C 1.394309 0.000000 28 C 2.403714 1.386415 0.000000 29 C 2.824498 2.432415 1.385486 0.000000 30 C 2.444391 2.791703 2.382273 1.391316 0.000000 31 C 1.394872 2.381498 2.718975 2.393266 1.384751 32 H 5.533005 5.463316 6.244443 7.014195 7.068991 33 H 3.045895 3.541688 3.909876 3.885768 3.429687 34 H 3.199775 3.616934 5.002849 5.884128 5.639011 35 H 2.742967 4.022144 4.969700 5.021605 4.065884 36 H 7.287798 8.326693 9.605498 10.008815 9.167627 37 H 8.325612 9.165224 10.529240 11.146956 10.473966 38 H 10.059664 10.675146 12.061292 12.862785 12.364295 39 H 8.192143 8.270392 9.572087 10.686460 10.632351 40 H 5.931503 6.198700 7.549440 8.541184 8.354256 41 H 2.150744 1.082297 2.146964 3.405938 3.873844 42 H 3.907504 3.405913 2.145284 1.083303 2.165899 43 H 3.410226 3.874669 3.380812 2.166443 1.083589 44 H 2.746864 3.991055 4.918326 4.969899 4.035565 45 H 3.457249 4.471210 5.688467 6.113901 5.417685 46 H 3.346678 3.693137 4.799014 5.515246 5.288828 47 H 4.007527 4.730712 5.656306 5.989708 5.435168 48 H 2.667840 3.178253 3.938450 4.280335 3.910139 31 32 33 34 35 31 C 0.000000 32 H 6.375317 0.000000 33 H 2.971713 4.165310 0.000000 34 H 4.434403 4.968774 4.926959 0.000000 35 H 2.796613 7.125303 4.719218 3.514946 0.000000 36 H 7.806454 8.865360 8.518894 5.285377 5.202223 37 H 9.092455 8.519358 9.253294 5.682853 6.804947 38 H 11.008903 9.278808 10.903688 7.064630 8.938472 39 H 9.467896 7.471017 9.523067 5.037546 8.088783 40 H 7.144168 6.524901 7.584016 2.783804 5.628799 41 H 3.371786 5.125508 4.131232 3.185857 4.516223 42 H 3.388264 7.772429 4.647799 6.937159 6.028358 43 H 2.134549 7.861949 3.941642 6.556777 4.534010 44 H 2.800099 5.164989 2.693406 3.631163 2.579420 45 H 4.099247 4.604891 3.798181 2.526067 3.094673 46 H 4.287588 7.321176 6.177721 2.624252 3.062910 47 H 4.441902 8.546919 6.759349 3.893722 2.515038 48 H 3.111072 7.777562 5.647461 3.726123 2.483561 36 37 38 39 40 36 H 0.000000 37 H 2.305814 0.000000 38 H 4.709509 2.464222 0.000000 39 H 6.293855 4.960269 4.302450 0.000000 40 H 4.753088 4.298289 4.959816 2.479159 0.000000 41 H 8.257145 8.865512 10.171075 7.449849 5.536585 42 H 11.071003 12.230053 13.936832 11.671636 9.566248 43 H 9.656567 11.096289 13.091151 11.581500 9.261429 44 H 5.956783 7.007449 8.971548 8.261831 6.071472 45 H 4.830932 5.473346 7.276375 6.601584 4.539739 46 H 5.804196 6.861912 8.439393 6.354224 4.009826 47 H 5.387374 6.969222 8.868036 7.527524 5.132698 48 H 6.710187 8.105706 9.918817 8.071790 5.681446 41 42 43 44 45 41 H 0.000000 42 H 4.287048 0.000000 43 H 4.956928 2.528858 0.000000 44 H 4.485335 5.967255 4.507175 0.000000 45 H 4.552362 7.169350 6.066864 1.777958 0.000000 46 H 3.521658 6.478177 6.125656 4.755170 4.378033 47 H 4.895604 6.910127 6.019826 4.915092 4.848865 48 H 3.518595 5.182802 4.621010 4.442018 4.752492 46 47 48 46 H 0.000000 47 H 1.776387 0.000000 48 H 1.776209 1.772792 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358391 0.0722475 0.0650748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8230003482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.002400 0.000804 -0.000538 Rot= 1.000000 -0.000019 -0.000026 0.000056 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2988 2523. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2792 2673. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293055 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010469 -0.000004180 -0.000008945 2 9 0.000009454 0.000001716 -0.000010132 3 9 0.000030903 -0.000003462 -0.000021742 4 8 0.000013144 -0.000025756 0.000005581 5 7 -0.000023425 0.000089633 0.000002526 6 7 0.000025705 -0.000019645 0.000022041 7 7 0.000019728 0.000010923 0.000003033 8 7 -0.000021651 0.000002581 -0.000002568 9 7 -0.000022559 0.000017981 -0.000016890 10 6 -0.000032753 -0.000004875 -0.000010369 11 6 -0.000014623 -0.000059303 0.000008719 12 6 0.000006596 -0.000082239 -0.000025240 13 6 -0.000062454 0.000083113 -0.000027421 14 6 0.000025854 -0.000013533 0.000002385 15 6 0.000023546 0.000012408 0.000020904 16 6 0.000020184 -0.000015957 0.000004342 17 6 -0.000004056 0.000001459 -0.000005600 18 6 0.000009108 -0.000007233 0.000003953 19 6 0.000047603 -0.000030546 0.000030566 20 6 0.000011836 -0.000004769 0.000007567 21 6 0.000007908 -0.000006478 -0.000041109 22 6 0.000031836 -0.000012514 -0.000019394 23 6 -0.000032512 0.000018120 -0.000001599 24 6 -0.000004995 0.000002122 0.000020963 25 6 -0.000025584 0.000014166 0.000012829 26 6 0.000008934 -0.000019462 0.000008394 27 6 0.000021218 -0.000004827 -0.000008607 28 6 -0.000063612 0.000013543 0.000057380 29 6 0.000028659 -0.000000830 -0.000024033 30 6 0.000004763 -0.000005487 0.000001494 31 6 -0.000025753 0.000006839 0.000028159 32 1 -0.000002755 0.000008332 -0.000000767 33 1 0.000000934 0.000015291 0.000002501 34 1 -0.000000190 0.000000051 -0.000004610 35 1 -0.000008532 0.000003919 -0.000001422 36 1 0.000002823 0.000002151 -0.000002141 37 1 -0.000004870 -0.000001140 -0.000000558 38 1 0.000003930 -0.000002208 -0.000002337 39 1 -0.000002394 0.000002484 0.000005637 40 1 -0.000002787 0.000003401 -0.000003903 41 1 0.000002156 0.000005775 -0.000005166 42 1 -0.000005046 0.000001372 0.000006003 43 1 -0.000001370 -0.000000644 -0.000002344 44 1 -0.000005373 0.000013922 -0.000015391 45 1 0.000011443 0.000001112 0.000011726 46 1 -0.000005083 0.000001533 -0.000004752 47 1 -0.000010292 -0.000008208 -0.000000118 48 1 0.000003935 -0.000000654 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089633 RMS 0.000021353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037862 RMS 0.000009523 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= -2.78D-07 DEPred=-2.40D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.59D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00277 0.00302 0.00724 0.00951 Eigenvalues --- 0.01059 0.01107 0.01249 0.01491 0.01639 Eigenvalues --- 0.01791 0.01812 0.01873 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02193 Eigenvalues --- 0.02207 0.02210 0.02216 0.02220 0.02233 Eigenvalues --- 0.02242 0.02254 0.02265 0.02265 0.02286 Eigenvalues --- 0.02377 0.02452 0.02478 0.02545 0.03015 Eigenvalues --- 0.03764 0.04452 0.04859 0.05014 0.05431 Eigenvalues --- 0.05575 0.05658 0.05666 0.05876 0.06517 Eigenvalues --- 0.07034 0.08018 0.08473 0.09364 0.12690 Eigenvalues --- 0.15556 0.15907 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16023 0.16066 0.16159 0.16667 0.17407 Eigenvalues --- 0.18563 0.19465 0.20637 0.22021 0.22376 Eigenvalues --- 0.22576 0.22974 0.23444 0.23520 0.23959 Eigenvalues --- 0.24206 0.24562 0.24775 0.24846 0.24990 Eigenvalues --- 0.25004 0.25086 0.25216 0.25964 0.26347 Eigenvalues --- 0.26455 0.28778 0.28906 0.29430 0.30626 Eigenvalues --- 0.31074 0.32952 0.34100 0.34503 0.34576 Eigenvalues --- 0.34593 0.34639 0.34910 0.35030 0.35356 Eigenvalues --- 0.35433 0.35494 0.35537 0.35542 0.35561 Eigenvalues --- 0.35626 0.35755 0.35815 0.36073 0.36448 Eigenvalues --- 0.37961 0.39548 0.40104 0.41939 0.42563 Eigenvalues --- 0.43094 0.43356 0.44718 0.45806 0.46708 Eigenvalues --- 0.46819 0.46891 0.47099 0.47211 0.47545 Eigenvalues --- 0.47814 0.48188 0.49652 0.50145 0.52871 Eigenvalues --- 0.53319 0.53591 0.54292 0.56182 0.60230 Eigenvalues --- 0.64894 0.67442 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.88387883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50490 -0.32891 -0.14034 -0.01999 -0.02598 RFO-DIIS coefs: -0.05662 0.04956 0.02748 -0.00809 -0.00200 Iteration 1 RMS(Cart)= 0.00083975 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00001 -0.00002 -0.00003 -0.00005 3.27696 R2 3.24458 -0.00000 -0.00001 -0.00001 -0.00003 3.24455 R3 2.55770 -0.00001 -0.00004 -0.00001 -0.00005 2.55765 R4 2.53958 0.00004 0.00005 0.00004 0.00009 2.53967 R5 2.65589 0.00002 0.00008 0.00000 0.00008 2.65598 R6 1.84161 -0.00000 -0.00002 -0.00001 -0.00003 1.84159 R7 2.54748 0.00002 -0.00002 0.00007 0.00005 2.54753 R8 2.54199 -0.00003 -0.00000 -0.00006 -0.00006 2.54193 R9 2.73982 0.00001 0.00007 0.00001 0.00008 2.73990 R10 2.49365 -0.00001 -0.00002 -0.00000 -0.00003 2.49363 R11 2.56913 -0.00001 0.00004 -0.00004 0.00001 2.56913 R12 2.49574 0.00001 0.00000 0.00004 0.00004 2.49578 R13 2.45995 -0.00002 0.00002 -0.00003 -0.00001 2.45994 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61013 R15 2.18821 -0.00003 0.00002 -0.00003 -0.00001 2.18820 R16 2.04230 -0.00000 -0.00001 0.00001 -0.00000 2.04230 R17 2.04376 0.00000 -0.00000 0.00001 0.00000 2.04377 R18 2.92949 -0.00004 -0.00003 -0.00007 -0.00010 2.92939 R19 2.06202 0.00001 -0.00001 0.00004 0.00002 2.06205 R20 2.06250 0.00001 -0.00001 0.00002 0.00001 2.06251 R21 2.94795 -0.00002 0.00008 -0.00008 0.00000 2.94796 R22 2.88002 -0.00003 -0.00011 -0.00003 -0.00013 2.87989 R23 2.90004 -0.00002 -0.00006 -0.00004 -0.00011 2.89994 R24 2.84721 -0.00001 -0.00009 0.00005 -0.00005 2.84717 R25 2.06539 0.00001 -0.00003 0.00003 0.00000 2.06540 R26 2.06361 -0.00001 -0.00002 -0.00001 -0.00003 2.06358 R27 2.06356 0.00001 0.00001 0.00003 0.00003 2.06360 R28 2.06413 -0.00000 -0.00001 0.00001 -0.00000 2.06413 R29 2.58329 0.00000 0.00002 -0.00000 0.00001 2.58330 R30 2.04069 -0.00000 -0.00001 0.00000 -0.00001 2.04069 R31 2.78592 -0.00001 0.00003 -0.00003 -0.00000 2.78591 R32 2.71764 0.00003 -0.00001 0.00006 0.00005 2.71770 R33 2.64768 -0.00003 -0.00001 -0.00005 -0.00006 2.64762 R34 2.64654 -0.00003 -0.00002 -0.00003 -0.00006 2.64648 R35 2.61895 0.00001 0.00004 -0.00001 0.00003 2.61898 R36 2.04971 0.00000 -0.00002 0.00002 0.00000 2.04971 R37 2.64574 -0.00004 -0.00003 -0.00004 -0.00007 2.64568 R38 2.04849 -0.00000 -0.00002 0.00001 -0.00001 2.04848 R39 2.64390 -0.00002 -0.00001 -0.00002 -0.00003 2.64387 R40 2.62097 0.00001 0.00004 -0.00001 0.00003 2.62100 R41 2.04874 -0.00001 -0.00002 0.00000 -0.00002 2.04872 R42 2.04810 0.00000 -0.00001 0.00001 0.00000 2.04810 R43 2.63486 0.00000 0.00002 0.00000 0.00003 2.63489 R44 2.63593 0.00001 -0.00004 0.00004 -0.00000 2.63593 R45 2.61994 -0.00002 -0.00004 -0.00002 -0.00006 2.61988 R46 2.04525 -0.00000 0.00002 -0.00002 -0.00000 2.04524 R47 2.61819 -0.00001 0.00002 -0.00003 -0.00001 2.61818 R48 2.62921 0.00000 -0.00002 0.00001 -0.00001 2.62920 R49 2.04715 -0.00001 0.00001 -0.00002 -0.00001 2.04714 R50 2.61680 0.00001 0.00004 0.00000 0.00004 2.61684 R51 2.04769 0.00000 -0.00001 0.00001 -0.00000 2.04768 A1 1.56247 -0.00000 -0.00006 0.00006 -0.00000 1.56247 A2 1.86851 -0.00000 0.00023 -0.00020 0.00004 1.86854 A3 1.91399 0.00001 0.00006 -0.00004 0.00002 1.91401 A4 2.11180 -0.00001 -0.00020 0.00005 -0.00015 2.11165 A5 2.25541 0.00001 0.00011 -0.00003 0.00008 2.25549 A6 1.79090 -0.00002 -0.00012 0.00007 -0.00005 1.79084 A7 1.78721 -0.00001 -0.00013 0.00008 -0.00005 1.78716 A8 1.95435 0.00001 -0.00005 0.00003 -0.00002 1.95433 A9 2.00616 0.00002 0.00015 -0.00009 0.00006 2.00622 A10 2.12423 -0.00000 -0.00005 0.00007 0.00002 2.12425 A11 2.15277 -0.00001 -0.00010 0.00002 -0.00008 2.15269 A12 1.92650 0.00000 0.00003 -0.00002 0.00002 1.92651 A13 2.14306 0.00001 -0.00006 0.00008 0.00002 2.14308 A14 2.21359 -0.00001 0.00003 -0.00006 -0.00004 2.21355 A15 1.94475 0.00002 -0.00006 0.00009 0.00003 1.94479 A16 1.90234 -0.00001 0.00006 -0.00011 -0.00005 1.90230 A17 1.85994 -0.00002 -0.00013 -0.00004 -0.00017 1.85978 A18 1.93282 -0.00001 0.00013 -0.00009 0.00004 1.93286 A19 1.91810 0.00000 -0.00002 0.00008 0.00006 1.91817 A20 1.90409 0.00001 0.00001 0.00007 0.00008 1.90417 A21 1.91249 0.00001 -0.00009 0.00006 -0.00003 1.91246 A22 1.93175 -0.00002 -0.00014 -0.00012 -0.00026 1.93150 A23 1.86741 -0.00001 0.00006 -0.00010 -0.00004 1.86737 A24 1.91952 -0.00001 0.00007 -0.00000 0.00006 1.91958 A25 1.90663 -0.00000 0.00003 0.00009 0.00012 1.90675 A26 1.92523 0.00002 0.00008 0.00007 0.00015 1.92538 A27 1.93811 0.00001 0.00001 -0.00002 -0.00001 1.93810 A28 1.92739 -0.00000 -0.00035 0.00018 -0.00016 1.92722 A29 1.88701 -0.00000 0.00014 -0.00006 0.00007 1.88708 A30 1.91080 -0.00001 0.00017 -0.00010 0.00007 1.91087 A31 1.90977 0.00000 0.00002 0.00000 0.00002 1.90979 A32 1.88994 0.00000 0.00002 0.00000 0.00002 1.88996 A33 1.91759 0.00001 0.00018 -0.00004 0.00013 1.91773 A34 1.92417 -0.00000 -0.00010 0.00003 -0.00007 1.92410 A35 1.92875 -0.00000 -0.00010 0.00004 -0.00007 1.92868 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89915 -0.00000 0.00004 -0.00003 0.00001 1.89916 A38 1.89382 0.00000 -0.00002 0.00000 -0.00001 1.89381 A39 1.98791 0.00000 0.00007 -0.00005 0.00003 1.98794 A40 2.13716 -0.00001 -0.00000 -0.00002 -0.00002 2.13714 A41 2.15791 0.00001 -0.00006 0.00006 0.00001 2.15792 A42 1.92597 -0.00000 0.00006 -0.00005 0.00000 1.92598 A43 2.10948 0.00000 -0.00002 0.00002 -0.00000 2.10947 A44 2.24749 0.00000 -0.00003 0.00003 -0.00000 2.24748 A45 1.99399 -0.00001 -0.00002 0.00002 -0.00001 1.99398 A46 2.08484 -0.00000 0.00001 -0.00002 -0.00001 2.08483 A47 2.20427 0.00001 0.00002 0.00000 0.00002 2.20429 A48 2.11060 0.00001 0.00006 -0.00002 0.00004 2.11064 A49 2.09076 0.00000 -0.00003 0.00002 -0.00001 2.09075 A50 2.08183 -0.00001 -0.00003 -0.00000 -0.00003 2.08180 A51 2.10517 0.00001 0.00001 0.00000 0.00002 2.10518 A52 2.09821 -0.00000 -0.00001 0.00001 -0.00000 2.09820 A53 2.07967 -0.00000 -0.00000 -0.00001 -0.00001 2.07966 A54 2.08631 0.00001 -0.00001 0.00002 0.00001 2.08633 A55 2.10273 -0.00000 -0.00000 -0.00000 -0.00001 2.10272 A56 2.09411 -0.00001 0.00001 -0.00002 -0.00001 2.09410 A57 2.09017 0.00001 -0.00000 0.00003 0.00002 2.09019 A58 2.09126 0.00000 -0.00001 0.00001 0.00000 2.09126 A59 2.10175 -0.00002 0.00001 -0.00004 -0.00003 2.10173 A60 2.08654 0.00001 -0.00002 0.00003 0.00000 2.08654 A61 2.09378 -0.00001 0.00002 -0.00002 -0.00000 2.09378 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10472 0.00000 0.00003 -0.00001 0.00002 2.10474 A64 2.08374 -0.00001 -0.00007 0.00001 -0.00006 2.08368 A65 2.09470 0.00000 0.00004 -0.00000 0.00004 2.09474 A66 2.10658 -0.00001 0.00003 -0.00002 0.00001 2.10659 A67 2.12959 -0.00000 -0.00005 0.00001 -0.00004 2.12955 A68 2.04661 0.00001 0.00001 0.00001 0.00002 2.04664 A69 2.08799 -0.00001 -0.00001 -0.00003 -0.00004 2.08795 A70 2.09485 0.00001 0.00004 0.00003 0.00007 2.09492 A71 2.10034 -0.00000 -0.00004 0.00000 -0.00004 2.10031 A72 2.06797 -0.00001 -0.00002 -0.00001 -0.00003 2.06794 A73 2.07386 -0.00001 0.00001 -0.00005 -0.00004 2.07382 A74 2.14136 0.00002 0.00000 0.00007 0.00007 2.14142 A75 2.06241 -0.00001 0.00001 -0.00005 -0.00004 2.06237 A76 2.09756 0.00001 0.00001 0.00005 0.00005 2.09762 A77 2.12321 0.00000 -0.00002 -0.00000 -0.00002 2.12320 A78 2.07882 0.00001 -0.00001 0.00003 0.00002 2.07884 A79 2.12373 -0.00000 -0.00002 -0.00002 -0.00004 2.12369 A80 2.08064 -0.00000 0.00004 -0.00002 0.00002 2.08066 A81 2.07847 0.00001 -0.00002 0.00005 0.00003 2.07850 A82 2.05547 -0.00000 0.00002 -0.00002 0.00000 2.05548 A83 2.14918 -0.00001 -0.00000 -0.00003 -0.00003 2.14915 A84 3.14167 -0.00001 -0.00008 -0.00000 -0.00009 3.14158 A85 3.14200 -0.00000 -0.00029 0.00012 -0.00018 3.14182 D1 -0.00028 0.00000 -0.00044 0.00056 0.00011 -0.00017 D2 3.12063 0.00000 0.00013 0.00036 0.00048 3.12111 D3 0.00722 -0.00000 0.00037 -0.00052 -0.00015 0.00707 D4 -3.11240 -0.00000 0.00015 -0.00033 -0.00017 -3.11257 D5 1.23778 -0.00000 -0.00029 0.00030 0.00001 1.23779 D6 -0.88208 0.00001 -0.00022 0.00034 0.00012 -0.88197 D7 -2.98027 -0.00000 -0.00027 0.00039 0.00011 -2.98016 D8 0.00598 0.00000 0.00011 0.00009 0.00020 0.00618 D9 3.08572 -0.00001 -0.00032 -0.00023 -0.00054 3.08517 D10 -0.00718 -0.00000 -0.00007 -0.00017 -0.00024 -0.00742 D11 -3.14035 0.00000 0.00011 -0.00003 0.00008 -3.14027 D12 -3.08032 0.00001 0.00042 0.00018 0.00059 -3.07972 D13 0.06970 0.00001 0.00060 0.00032 0.00092 0.07062 D14 -1.57164 0.00000 0.00012 0.00004 0.00017 -1.57148 D15 2.57331 0.00000 -0.00005 0.00017 0.00013 2.57344 D16 0.52069 0.00001 -0.00002 0.00017 0.00016 0.52084 D17 1.49474 -0.00001 -0.00041 -0.00034 -0.00075 1.49399 D18 -0.64349 -0.00001 -0.00057 -0.00021 -0.00079 -0.64428 D19 -2.69612 -0.00000 -0.00054 -0.00022 -0.00076 -2.69688 D20 -0.00306 -0.00000 -0.00012 0.00001 -0.00011 -0.00316 D21 3.13179 -0.00000 0.00001 -0.00013 -0.00012 3.13167 D22 -0.00105 -0.00000 0.00008 -0.00011 -0.00003 -0.00108 D23 -3.13577 0.00000 -0.00005 0.00004 -0.00002 -3.13579 D24 0.00487 0.00000 0.00000 0.00016 0.00017 0.00504 D25 3.13762 -0.00000 -0.00019 0.00002 -0.00018 3.13744 D26 -0.00675 -0.00000 0.00039 -0.00043 -0.00004 -0.00679 D27 -3.12737 -0.00000 -0.00019 -0.00022 -0.00041 -3.12778 D28 0.01266 -0.00000 -0.00009 0.00001 -0.00008 0.01258 D29 3.14120 0.00000 -0.00021 0.00020 -0.00001 3.14120 D30 0.94877 0.00000 -0.00007 -0.00022 -0.00030 0.94847 D31 3.07598 -0.00001 -0.00026 -0.00033 -0.00059 3.07539 D32 -1.09184 0.00001 -0.00011 -0.00019 -0.00030 -1.09213 D33 3.06937 -0.00000 0.00005 -0.00036 -0.00031 3.06907 D34 -1.08660 -0.00002 -0.00014 -0.00047 -0.00060 -1.08720 D35 1.02877 0.00000 0.00002 -0.00033 -0.00031 1.02846 D36 -1.10883 0.00001 0.00013 -0.00028 -0.00015 -1.10898 D37 1.01838 -0.00001 -0.00005 -0.00039 -0.00045 1.01794 D38 3.13375 0.00001 0.00010 -0.00025 -0.00015 3.13360 D39 -1.01036 0.00001 0.00027 0.00012 0.00039 -1.00997 D40 1.11274 0.00000 0.00025 0.00010 0.00036 1.11309 D41 -3.10564 0.00000 0.00016 0.00017 0.00033 -3.10531 D42 -3.12607 0.00001 0.00043 0.00012 0.00055 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-1.09538 0.00000 0.00087 -0.00003 0.00084 -1.09454 D62 0.99810 0.00000 0.00072 0.00002 0.00074 0.99884 D63 2.35238 -0.00000 -0.00181 0.00019 -0.00162 2.35076 D64 -0.81193 -0.00000 -0.00118 -0.00004 -0.00122 -0.81315 D65 -1.79164 -0.00000 -0.00191 0.00021 -0.00170 -1.79334 D66 1.32724 0.00000 -0.00129 -0.00001 -0.00129 1.32594 D67 0.28937 -0.00000 -0.00179 0.00016 -0.00163 0.28774 D68 -2.87495 0.00000 -0.00116 -0.00006 -0.00122 -2.87617 D69 -0.01264 0.00000 -0.00024 0.00040 0.00016 -0.01247 D70 -3.14013 0.00000 -0.00012 0.00020 0.00008 -3.14005 D71 3.10475 0.00000 -0.00000 0.00019 0.00019 3.10494 D72 -0.02274 0.00000 0.00012 -0.00001 0.00011 -0.02263 D73 2.85962 0.00000 0.00054 0.00019 0.00073 2.86035 D74 -0.28312 0.00000 0.00054 0.00019 0.00074 -0.28239 D75 -0.29673 0.00001 0.00042 0.00040 0.00081 -0.29592 D76 2.84371 0.00001 0.00041 0.00041 0.00082 2.84453 D77 3.12901 0.00000 0.00006 0.00002 0.00008 3.12909 D78 -0.03092 0.00000 0.00010 0.00001 0.00011 -0.03081 D79 -0.01144 0.00000 0.00006 0.00002 0.00008 -0.01136 D80 3.11182 0.00000 0.00010 0.00000 0.00010 3.11192 D81 -3.13248 -0.00000 -0.00004 -0.00002 -0.00006 -3.13254 D82 0.00121 -0.00000 -0.00002 -0.00002 -0.00004 0.00117 D83 0.00798 -0.00000 -0.00004 -0.00002 -0.00006 0.00792 D84 -3.14152 -0.00000 -0.00002 -0.00001 -0.00003 -3.14155 D85 0.00702 -0.00000 -0.00003 -0.00001 -0.00004 0.00698 D86 3.13935 -0.00000 -0.00002 -0.00001 -0.00003 3.13933 D87 -3.11643 -0.00000 -0.00007 0.00000 -0.00007 -3.11650 D88 0.01590 -0.00000 -0.00006 0.00001 -0.00005 0.01585 D89 3.13868 -0.00000 -0.00003 0.00001 -0.00002 3.13865 D90 0.00092 0.00000 -0.00002 0.00001 -0.00001 0.00091 D91 0.00629 -0.00000 -0.00004 0.00000 -0.00003 0.00626 D92 -3.13146 0.00000 -0.00003 0.00000 -0.00003 -3.13149 D93 3.14111 0.00000 0.00004 -0.00000 0.00004 3.14115 D94 0.00306 0.00000 0.00002 0.00002 0.00003 0.00309 D95 -0.00432 0.00000 0.00004 -0.00001 0.00003 -0.00429 D96 3.14081 0.00000 0.00001 0.00001 0.00002 3.14084 D97 -0.00019 0.00000 -0.00001 0.00001 0.00001 -0.00019 D98 -3.13383 -0.00000 -0.00003 0.00001 -0.00002 -3.13385 D99 3.13784 0.00000 0.00002 -0.00001 0.00001 3.13785 D100 0.00420 -0.00000 -0.00000 -0.00001 -0.00002 0.00419 D101 -3.11114 0.00000 0.00007 0.00005 0.00013 -3.11102 D102 0.02595 0.00000 0.00011 -0.00001 0.00010 0.02605 D103 0.00057 -0.00000 -0.00002 0.00000 -0.00002 0.00055 D104 3.13767 -0.00000 0.00002 -0.00006 -0.00005 3.13762 D105 -0.01938 0.00000 -0.00010 0.00005 -0.00004 -0.01943 D106 3.10958 -0.00000 -0.00004 -0.00004 -0.00008 3.10950 D107 -3.13068 0.00000 0.00000 0.00010 0.00010 -3.13057 D108 -0.00171 0.00000 0.00005 0.00001 0.00006 -0.00165 D109 3.14032 -0.00000 0.00002 -0.00006 -0.00005 3.14027 D110 0.00089 0.00000 -0.00005 0.00003 -0.00002 0.00087 D111 0.00324 0.00000 -0.00003 0.00001 -0.00002 0.00322 D112 -3.13619 0.00000 -0.00009 0.00009 0.00001 -3.13619 D113 -3.14067 0.00000 0.00002 0.00002 0.00005 -3.14062 D114 0.00031 0.00000 -0.00005 0.00009 0.00004 0.00035 D115 -0.00124 0.00000 0.00009 -0.00007 0.00002 -0.00122 D116 3.13974 0.00000 0.00002 -0.00000 0.00001 3.13975 D117 0.00013 0.00000 -0.00006 0.00007 0.00002 0.00014 D118 3.14051 -0.00000 -0.00008 0.00005 -0.00003 3.14048 D119 -3.14085 0.00000 0.00002 0.00001 0.00003 -3.14082 D120 -0.00046 -0.00000 -0.00001 -0.00002 -0.00003 -0.00049 D121 3.13049 -0.00000 0.00004 -0.00014 -0.00010 3.13039 D122 0.00137 -0.00000 -0.00001 -0.00005 -0.00006 0.00131 D123 -0.00992 -0.00000 0.00006 -0.00011 -0.00005 -0.00997 D124 -3.13904 -0.00000 0.00001 -0.00002 -0.00001 -3.13905 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006027 0.000006 NO RMS Displacement 0.000840 0.000004 NO Predicted change in Energy=-9.233186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962950 7.947704 6.665039 2 9 0 -2.011215 10.803071 2.889494 3 9 0 2.351160 9.529062 -0.056855 4 8 0 1.106977 8.410693 4.442730 5 7 0 1.133809 11.170995 5.057517 6 7 0 2.182805 10.901683 5.860289 7 7 0 2.700381 12.557243 4.413151 8 7 0 -0.483062 7.355737 6.490497 9 7 0 3.712753 4.224521 12.038885 10 6 0 3.094979 11.757087 5.438996 11 6 0 1.460946 12.154113 4.199710 12 6 0 -0.086975 10.392938 5.138119 13 6 0 -0.045005 9.172790 4.182871 14 6 0 -1.330258 8.307838 4.366049 15 6 0 -1.303336 7.079297 3.446863 16 6 0 -1.463302 7.860780 5.798686 17 6 0 -2.194520 7.256284 8.035930 18 6 0 -0.875917 7.013170 7.769591 19 6 0 2.938040 4.697807 11.320096 20 6 0 0.107518 6.424325 8.696688 21 6 0 -0.142192 6.373388 10.074377 22 6 0 0.780383 5.805037 10.938421 23 6 0 1.975735 5.285383 10.427360 24 6 0 2.241641 5.338346 9.054805 25 6 0 1.309412 5.905781 8.198846 26 6 0 0.061347 9.664403 2.744296 27 6 0 1.175658 9.353014 1.966169 28 6 0 1.266407 9.842193 0.672136 29 6 0 0.287277 10.640649 0.103520 30 6 0 -0.829313 10.957339 0.870778 31 6 0 -0.919869 10.467361 2.162796 32 1 0 4.075561 11.810008 5.890281 33 1 0 0.772690 12.538420 3.459248 34 1 0 0.973084 7.974700 5.303939 35 1 0 -2.195524 8.928024 4.118571 36 1 0 -2.750943 7.051944 8.938586 37 1 0 -1.055631 6.795209 10.479575 38 1 0 0.585773 5.768726 12.004199 39 1 0 3.169982 4.934331 8.667115 40 1 0 1.504401 5.944313 7.133419 41 1 0 1.965866 8.736130 2.374080 42 1 0 0.400755 11.002182 -0.911345 43 1 0 -1.628496 11.578135 0.483376 44 1 0 -0.935364 11.038034 4.904068 45 1 0 -0.171372 10.052842 6.171772 46 1 0 -0.415500 6.478776 3.655621 47 1 0 -2.191274 6.465174 3.610877 48 1 0 -1.282681 7.386025 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828422 0.000000 3 F 8.713457 5.416123 0.000000 4 O 4.660185 4.226007 4.800522 0.000000 5 N 5.455013 3.837559 5.507694 2.828064 0.000000 6 N 5.987689 5.140540 6.076597 3.061358 1.348097 7 N 7.641477 5.253359 5.410434 4.442262 2.188845 8 N 2.555531 5.214076 7.458148 2.799019 4.384506 9 N 9.343732 12.639323 13.277764 9.056251 10.180567 10 C 7.260378 5.786477 5.976767 4.017842 2.082119 11 C 6.583509 3.949415 5.079540 3.767963 1.345130 12 C 4.072086 2.987845 5.803322 2.416274 1.449890 13 C 4.021990 2.862974 4.883013 1.405482 2.479401 14 C 2.842664 2.978273 5.882713 2.440609 3.840237 15 C 3.723588 3.831220 5.624298 2.928134 5.027511 16 C 1.734090 4.173809 7.184751 2.957593 4.272217 17 C 1.716941 6.252927 9.556249 5.014342 5.939164 18 C 2.539507 6.282324 8.831590 4.117395 5.355544 19 C 8.188594 11.525816 12.374186 8.027234 9.185713 20 C 3.984477 7.575351 9.554990 4.800077 6.068584 21 C 4.696672 8.645107 10.900318 6.117719 7.057909 22 C 6.071684 9.877174 11.714597 7.006433 7.968904 23 C 6.755267 10.156775 11.316736 6.807210 8.011522 24 C 6.293449 9.271519 10.029778 5.656679 7.157192 25 C 4.977459 7.949794 9.075792 4.519289 6.133617 26 C 5.240769 2.369211 3.620498 2.355803 2.961585 27 C 6.417348 3.620961 2.346364 2.650668 3.586536 28 C 7.575714 4.072195 1.343938 4.036334 4.584197 29 C 7.801888 3.615397 2.349673 4.947055 5.053708 30 C 6.869044 2.344335 3.607754 4.795150 4.629068 31 C 5.549148 1.353450 4.062867 3.679142 3.618301 32 H 8.065872 6.860575 6.598841 4.739540 3.123418 33 H 6.731031 3.329591 4.889866 4.256421 2.134180 34 H 4.164815 4.768151 5.749196 0.974525 3.209806 35 H 2.834514 2.249533 6.202239 3.358455 4.122740 36 H 2.452825 7.156093 10.634168 6.078032 6.864443 37 H 4.417781 8.636285 11.405987 6.612878 7.303414 38 H 6.771116 10.731580 12.756400 8.026672 8.817099 39 H 7.120504 9.729738 9.893921 5.846923 7.488068 40 H 4.918351 7.346971 8.078828 3.671619 5.636036 41 H 6.582339 4.511660 2.585853 2.263385 3.717757 42 H 8.834362 4.505954 2.589270 5.990049 6.016077 43 H 7.292034 2.556678 4.508683 5.761248 5.358997 44 H 4.094174 2.295903 6.139137 3.359599 2.079111 45 H 3.530981 3.836823 6.740423 2.705626 2.048249 46 H 4.207594 4.672557 5.544469 2.582592 5.136398 47 H 3.481564 4.401155 6.593434 3.918608 5.940849 48 H 4.619547 3.528146 4.881320 3.307319 5.218676 6 7 8 9 10 6 N 0.000000 7 N 2.258976 0.000000 8 N 4.480819 6.442464 0.000000 9 N 9.224981 11.340678 7.628498 0.000000 10 C 1.319570 1.359527 5.768875 10.033929 0.000000 11 C 2.201633 1.320708 5.661386 11.375488 2.088905 12 C 2.435622 3.602659 3.348193 10.005392 3.475092 13 C 3.281149 4.364023 2.969632 10.016140 4.256282 14 C 4.615452 5.857108 2.477401 10.048773 5.712378 15 C 5.708628 6.853565 3.164329 10.350542 6.722759 16 C 4.748156 6.427498 1.301746 8.885606 6.007372 17 C 6.097813 8.073707 2.308103 7.753136 7.414857 18 C 5.302994 7.402185 1.381219 6.859980 6.610933 19 C 8.298672 10.465807 6.487955 1.157945 9.189419 20 C 5.691987 7.917343 2.466493 5.385828 6.926459 21 C 6.608298 8.852670 3.731675 4.830892 7.807064 22 C 7.330076 9.584249 4.876985 3.508254 8.427807 23 C 7.241812 9.464448 5.082415 2.596087 8.247390 24 C 6.415537 8.594642 4.250829 3.508491 7.416368 25 C 5.584863 7.778703 2.869458 4.832037 6.711393 26 C 3.967476 4.256537 4.433999 11.371652 4.565486 27 C 4.310092 4.310405 5.216322 11.584382 4.639384 28 C 5.373941 4.839729 6.564788 12.913010 5.452839 29 C 6.066428 5.298049 7.223402 13.976892 6.131633 30 C 5.828479 5.250413 6.683761 13.808975 6.075218 31 C 4.846305 4.747411 5.348084 12.568666 5.340026 32 H 2.099638 2.152067 6.401706 9.771212 1.080741 33 H 3.229912 2.150879 6.133970 12.303458 3.150065 34 H 3.215615 4.977626 1.977725 8.181022 4.339024 35 H 5.108686 6.101466 3.321242 10.943585 6.143007 36 H 6.974115 8.972448 3.350928 7.706201 8.280116 37 H 6.977707 9.171159 4.068755 5.637142 8.200929 38 H 8.163663 10.400940 5.836259 3.487660 9.233552 39 H 6.667989 8.742169 4.893424 3.488161 7.548270 40 H 5.163004 7.249902 2.521007 5.647840 6.260140 41 H 4.109785 4.392975 4.984739 10.808084 4.449133 42 H 7.002916 6.004727 8.298492 14.987144 6.939420 43 H 6.625315 5.927981 7.431431 14.701509 6.848460 44 H 3.264342 3.970849 4.034928 10.905712 4.128783 45 H 2.521845 4.196634 2.733699 9.136672 3.756389 46 H 5.583356 6.872433 2.968189 9.612661 6.585170 47 H 6.623824 7.853995 3.464579 10.531353 7.700055 48 H 6.029250 6.831119 4.169280 11.308498 6.892991 11 12 13 14 15 11 C 0.000000 12 C 2.525552 0.000000 13 C 3.340129 1.550168 0.000000 14 C 4.755242 2.547447 1.559991 0.000000 15 C 5.827674 3.914089 2.551042 1.534581 0.000000 16 C 5.435132 2.956763 2.518689 1.506655 2.483420 17 C 7.215798 4.762105 4.810350 3.914171 4.678147 18 C 6.680889 4.355445 4.268364 3.669698 4.344310 19 C 10.415288 8.933201 8.936667 8.922413 9.254651 20 C 7.408445 5.333960 5.286952 4.936522 5.475413 21 C 8.396341 6.366040 6.523491 6.143175 6.765390 22 C 9.283542 7.446116 7.593449 7.342675 7.879661 23 C 9.285908 7.636620 7.628170 7.536864 7.918192 24 C 8.404530 6.805276 6.608136 6.600059 6.859066 25 C 7.420088 5.608255 5.351247 5.237181 5.548417 26 C 3.205583 2.506622 1.523973 2.531189 3.006448 27 C 3.593919 3.568887 2.536980 3.623732 3.675276 28 C 4.222156 4.698933 3.806989 4.768848 4.683619 29 C 4.521818 5.054563 4.348117 5.121287 5.137238 30 C 4.214183 4.368044 3.843138 4.414490 4.679756 31 C 3.558431 3.090598 2.553821 3.112279 3.643467 32 H 3.132515 4.461003 5.181625 6.619015 7.568517 33 H 1.081514 2.856699 3.538322 4.810666 5.840553 34 H 4.350267 2.645580 1.930989 2.509183 3.071248 35 H 4.876885 2.762504 2.165358 1.092960 2.159857 36 H 8.138126 5.718612 5.868298 4.950122 5.679378 37 H 8.630627 6.512534 6.806081 6.303861 7.042805 38 H 10.121717 8.305358 8.553286 8.274031 8.860831 39 H 8.660471 7.270349 6.957666 7.080386 7.201561 40 H 6.868053 5.128739 4.639985 4.613011 4.770982 41 H 3.907746 3.820874 2.739708 3.875024 3.818854 42 H 5.345449 6.099597 5.431060 6.173070 6.106303 43 H 4.866984 5.044562 4.688218 5.085169 5.396992 44 H 2.735700 1.091188 2.189063 2.810583 4.234436 45 H 3.311922 1.091433 2.178574 2.765626 4.189085 46 H 6.002211 4.198380 2.770013 2.164938 1.091997 47 H 6.785976 4.710401 3.502119 2.169572 1.092009 48 H 5.788410 4.239753 2.812035 2.173099 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.430093 0.000000 18 C 2.224394 1.367024 0.000000 19 C 7.737066 6.608686 5.702041 0.000000 20 C 3.595732 2.535377 1.474243 4.227883 0.000000 21 C 4.715845 3.024372 2.501942 3.721185 1.401063 22 C 5.973029 4.402343 3.774175 2.455020 2.421081 23 C 6.315399 5.195616 4.263907 1.438143 2.789741 24 C 5.539999 4.939243 3.765100 2.454955 2.421173 25 C 4.155807 3.758716 2.487214 3.722074 1.400459 26 C 3.860947 6.236134 5.758567 10.319244 6.777257 27 C 4.886621 7.252336 6.585100 10.595891 7.417414 28 C 6.136679 8.537588 7.935162 11.943121 8.798766 29 C 6.574733 8.974205 8.560389 12.967478 9.573517 30 C 5.854477 8.179302 7.946839 12.750017 9.092344 31 C 4.506582 6.813916 6.585553 11.490316 7.751993 32 H 6.803220 8.040779 7.145530 9.019992 7.254438 33 H 5.687966 7.592846 7.198983 11.311804 8.078081 34 H 2.488720 4.244244 3.228433 7.126937 3.829309 35 H 2.120836 4.259156 4.328738 9.803580 5.703653 36 H 3.488726 1.079885 2.209927 6.601370 2.936532 37 H 4.817920 2.735153 2.724669 4.588571 2.160823 38 H 6.861763 5.068532 4.649418 2.673579 3.405608 39 H 6.185411 5.879434 4.636423 2.673584 3.405825 40 H 3.776456 4.027134 2.685718 4.597539 2.150698 41 H 4.924770 7.180202 6.336865 9.863285 6.983786 42 H 7.639872 10.040963 9.638504 13.992538 10.646927 43 H 6.488339 8.720083 8.631002 13.624488 9.850583 44 H 3.342754 5.069089 4.941081 9.816678 6.062827 45 H 2.571656 3.922875 3.505569 8.052956 4.429347 46 H 2.756910 4.791297 4.174003 8.553494 5.068418 47 H 2.695212 4.495215 4.396063 9.426851 5.581361 48 H 3.437694 5.711947 5.399135 10.228971 6.520877 21 22 23 24 25 21 C 0.000000 22 C 1.385907 0.000000 23 C 2.407066 1.400032 0.000000 24 C 2.791684 2.429214 1.399077 0.000000 25 C 2.417319 2.792005 2.407313 1.386975 0.000000 26 C 8.037555 9.086000 9.048214 7.955563 6.740699 27 C 8.738303 9.656381 9.422182 8.216000 7.123733 28 C 10.120222 11.042258 10.790370 9.565818 8.494030 29 C 10.854121 11.875241 11.752082 10.585814 9.433876 30 C 10.304900 11.423430 11.461572 10.391445 9.153849 31 C 8.941952 10.081652 10.175482 9.154328 7.887433 32 H 8.053132 8.508913 8.219799 7.433700 6.916715 33 H 9.088705 10.063624 10.129584 9.236296 8.169686 34 H 5.154136 6.040857 5.872579 4.756952 3.574077 35 H 6.798085 8.069660 8.394585 7.545901 6.169860 36 H 2.925071 4.245513 5.261053 5.279756 4.283386 37 H 1.084661 2.135867 3.386958 3.876135 3.403857 38 H 2.149363 1.084009 2.156858 3.409699 3.875971 39 H 3.875793 3.409860 2.155905 1.084135 2.150514 40 H 3.397735 3.875775 3.392107 2.145331 1.083807 41 H 8.325925 9.129327 8.761454 7.500205 6.509201 42 H 11.933424 12.944937 12.795648 11.609998 10.478289 43 H 11.012982 12.183567 12.307397 11.286378 10.016755 44 H 7.008575 8.169544 8.489655 7.733590 6.498815 45 H 5.363726 6.455279 6.741570 6.030007 4.847666 46 H 6.425436 7.411021 7.280017 6.124718 4.893315 47 H 6.781150 7.934698 8.075910 7.110333 5.798033 48 H 7.825711 8.926485 8.915657 7.804949 6.523147 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403669 1.386381 0.000000 29 C 2.824499 2.432423 1.385479 0.000000 30 C 2.444386 2.791710 2.382237 1.391312 0.000000 31 C 1.394872 2.381526 2.718953 2.393292 1.384770 32 H 5.533061 5.463050 6.244412 7.014635 7.069671 33 H 3.045840 3.540972 3.909142 3.885623 3.430219 34 H 3.199709 3.616835 5.002717 5.884044 5.638944 35 H 2.743055 4.022228 4.969767 5.021754 4.066056 36 H 7.287191 8.326327 9.605145 10.008395 9.167022 37 H 8.325531 9.165103 10.529095 11.146897 10.473945 38 H 10.059678 10.675071 12.061180 12.862771 12.364353 39 H 8.192495 8.270717 9.572377 10.686777 10.632678 40 H 5.931769 6.199015 7.549722 8.541454 8.354479 41 H 2.150801 1.082297 2.146913 3.405921 3.873850 42 H 3.907501 3.405924 2.145306 1.083299 2.165881 43 H 3.410234 3.874677 3.380768 2.166416 1.083588 44 H 2.746800 3.990860 4.918037 4.969711 4.035491 45 H 3.457258 4.471168 5.688372 6.113881 5.417705 46 H 3.347554 3.694223 4.800268 5.516566 5.290002 47 H 4.007534 4.730848 5.656502 5.989938 5.435313 48 H 2.667739 3.177984 3.938493 4.280807 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375827 0.000000 33 H 2.972344 4.165269 0.000000 34 H 4.434344 4.967771 4.926519 0.000000 35 H 2.796767 7.125398 4.720165 3.514826 0.000000 36 H 7.805718 8.861857 8.517075 5.284933 5.201991 37 H 9.092411 8.516981 9.252688 5.682789 6.805191 38 H 11.008966 9.276622 10.903206 7.064687 8.938674 39 H 9.468234 7.470329 9.523185 5.037971 8.088726 40 H 7.144378 6.524005 7.584009 2.784199 5.628613 41 H 3.371835 5.124764 4.130214 3.185823 4.516330 42 H 3.388278 7.772959 4.647628 6.937072 6.028503 43 H 2.134578 7.862865 3.942544 6.556736 4.534231 44 H 2.800086 5.165069 2.693718 3.631265 2.580145 45 H 4.099263 4.604705 3.798307 2.526180 3.094840 46 H 4.288557 7.320203 6.178159 2.623530 3.062944 47 H 4.441949 8.546120 6.759615 3.893365 2.514638 48 H 3.111579 7.776460 5.647692 3.724953 2.483728 36 37 38 39 40 36 H 0.000000 37 H 2.305351 0.000000 38 H 4.709385 2.464215 0.000000 39 H 6.294072 4.960210 4.302381 0.000000 40 H 4.753254 4.298202 4.959758 2.479203 0.000000 41 H 8.256968 8.865420 10.171005 7.450225 5.537012 42 H 11.070625 12.229994 13.936806 11.671946 9.566520 43 H 9.655924 11.096330 13.091279 11.581844 9.261645 44 H 5.955046 7.007303 8.971695 8.262540 6.071939 45 H 4.828545 5.472774 7.276271 6.602313 4.540153 46 H 5.804527 6.861213 8.438333 6.352642 4.008335 47 H 5.389065 6.969765 8.868195 7.526759 5.132019 48 H 6.710974 8.105598 9.918260 8.070298 5.680112 41 42 43 44 45 41 H 0.000000 42 H 4.287025 0.000000 43 H 4.956934 2.528800 0.000000 44 H 4.485169 5.967037 4.507179 0.000000 45 H 4.552359 7.169318 6.066924 1.778021 0.000000 46 H 3.522628 6.479557 6.126823 4.755598 4.377734 47 H 4.895787 6.910394 6.019996 4.915354 4.848665 48 H 3.518018 5.183351 4.621898 4.442357 4.752135 46 47 48 46 H 0.000000 47 H 1.776390 0.000000 48 H 1.776201 1.772799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358779 0.0722482 0.0650792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8888924607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000827 0.000416 -0.000293 Rot= 1.000000 -0.000010 -0.000011 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1639 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2792 2673. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293063 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007651 0.000005951 -0.000001848 2 9 0.000000073 -0.000002640 0.000002499 3 9 0.000003790 0.000002831 -0.000003800 4 8 0.000017364 -0.000000435 -0.000003836 5 7 -0.000028073 0.000011368 -0.000003565 6 7 0.000009193 0.000004862 0.000012202 7 7 0.000000005 -0.000011716 0.000005161 8 7 -0.000021619 0.000003880 0.000001865 9 7 -0.000016229 0.000007188 -0.000013970 10 6 -0.000001692 0.000009056 -0.000008166 11 6 -0.000014385 -0.000012568 0.000010909 12 6 0.000017734 -0.000022604 -0.000014244 13 6 -0.000021347 0.000013708 -0.000000533 14 6 0.000026242 0.000009981 0.000005030 15 6 -0.000007293 -0.000000860 0.000004075 16 6 -0.000003302 -0.000021469 0.000004911 17 6 -0.000002812 -0.000010586 -0.000002485 18 6 0.000006821 0.000000738 0.000004577 19 6 0.000028096 -0.000006740 0.000020265 20 6 0.000003415 0.000000237 0.000000504 21 6 0.000006278 -0.000007902 -0.000008624 22 6 -0.000000372 0.000001997 -0.000015181 23 6 -0.000004433 -0.000001124 0.000000875 24 6 -0.000014443 0.000008083 0.000000331 25 6 0.000003817 0.000001595 0.000004384 26 6 0.000005540 -0.000001028 -0.000005806 27 6 0.000010229 -0.000006270 0.000003804 28 6 -0.000018113 0.000007227 0.000010499 29 6 0.000015563 0.000000669 -0.000014162 30 6 0.000002525 -0.000004564 0.000009017 31 6 -0.000008218 0.000010390 -0.000000101 32 1 -0.000001582 0.000004212 0.000002021 33 1 0.000002756 0.000008118 -0.000000984 34 1 0.000002766 -0.000004811 0.000003881 35 1 -0.000005436 0.000005977 -0.000001019 36 1 -0.000000265 -0.000002904 -0.000002949 37 1 -0.000002085 -0.000001492 0.000001952 38 1 0.000000899 -0.000002035 0.000001860 39 1 0.000004094 0.000000298 0.000001017 40 1 0.000003151 0.000000408 -0.000001565 41 1 -0.000002051 0.000006152 -0.000000143 42 1 -0.000001224 0.000000405 0.000003736 43 1 -0.000004092 -0.000000599 0.000000487 44 1 -0.000007902 0.000003583 -0.000009304 45 1 0.000000742 0.000000891 0.000004861 46 1 0.000003134 0.000003178 -0.000001535 47 1 0.000001158 -0.000005279 -0.000002471 48 1 0.000003934 -0.000005356 -0.000004431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028096 RMS 0.000008658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022910 RMS 0.000005097 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= -8.24D-08 DEPred=-9.23D-08 R= 8.93D-01 Trust test= 8.93D-01 RLast= 5.33D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00294 0.00308 0.00703 0.00915 Eigenvalues --- 0.01038 0.01103 0.01249 0.01445 0.01636 Eigenvalues --- 0.01784 0.01796 0.01872 0.02092 0.02101 Eigenvalues --- 0.02150 0.02156 0.02185 0.02186 0.02187 Eigenvalues --- 0.02204 0.02209 0.02216 0.02219 0.02233 Eigenvalues --- 0.02241 0.02259 0.02265 0.02266 0.02301 Eigenvalues --- 0.02380 0.02462 0.02505 0.02565 0.03054 Eigenvalues --- 0.04070 0.04517 0.04858 0.05022 0.05456 Eigenvalues --- 0.05617 0.05659 0.05871 0.05915 0.06660 Eigenvalues --- 0.07036 0.08233 0.08493 0.09375 0.12672 Eigenvalues --- 0.15543 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16022 0.16091 0.16337 0.16642 0.17563 Eigenvalues --- 0.18547 0.19587 0.20716 0.22030 0.22278 Eigenvalues --- 0.22573 0.22988 0.23294 0.23525 0.24019 Eigenvalues --- 0.24172 0.24598 0.24762 0.24789 0.24991 Eigenvalues --- 0.25000 0.25129 0.25207 0.25936 0.26021 Eigenvalues --- 0.26488 0.28254 0.29093 0.29573 0.30663 Eigenvalues --- 0.31018 0.33021 0.34016 0.34527 0.34578 Eigenvalues --- 0.34607 0.34640 0.34858 0.35073 0.35358 Eigenvalues --- 0.35434 0.35493 0.35541 0.35542 0.35574 Eigenvalues --- 0.35619 0.35771 0.35824 0.36073 0.36616 Eigenvalues --- 0.38428 0.39533 0.39945 0.41937 0.42544 Eigenvalues --- 0.42957 0.43426 0.44517 0.45805 0.46716 Eigenvalues --- 0.46802 0.46968 0.47049 0.47195 0.47359 Eigenvalues --- 0.47829 0.48176 0.49664 0.50103 0.52915 Eigenvalues --- 0.53277 0.53646 0.54221 0.56128 0.60184 Eigenvalues --- 0.64953 0.67657 1.30204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.90657070D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80638 0.41135 -0.18462 -0.03979 -0.03639 RFO-DIIS coefs: 0.00993 0.02688 0.00625 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037458 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27696 -0.00000 0.00000 -0.00002 -0.00001 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00001 -0.00000 -0.00001 2.55764 R4 2.53967 0.00000 0.00002 0.00001 0.00003 2.53970 R5 2.65598 0.00002 0.00003 0.00003 0.00005 2.65603 R6 1.84159 0.00001 0.00000 0.00000 0.00000 1.84159 R7 2.54753 0.00002 -0.00000 0.00003 0.00003 2.54756 R8 2.54193 -0.00001 -0.00001 -0.00002 -0.00002 2.54190 R9 2.73990 -0.00001 0.00001 -0.00002 -0.00001 2.73989 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56913 -0.00001 0.00001 -0.00002 -0.00002 2.56912 R12 2.49578 0.00000 0.00001 -0.00001 0.00001 2.49578 R13 2.45994 -0.00001 0.00001 -0.00003 -0.00002 2.45992 R14 2.61013 -0.00000 0.00000 -0.00001 -0.00001 2.61012 R15 2.18820 -0.00002 0.00001 -0.00002 -0.00001 2.18818 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92939 -0.00002 -0.00001 -0.00005 -0.00006 2.92933 R19 2.06205 0.00001 -0.00000 0.00002 0.00002 2.06207 R20 2.06251 0.00000 -0.00001 0.00001 0.00001 2.06252 R21 2.94796 -0.00000 0.00002 -0.00003 -0.00002 2.94794 R22 2.87989 -0.00000 -0.00003 0.00001 -0.00002 2.87987 R23 2.89994 0.00000 -0.00001 0.00000 -0.00000 2.89993 R24 2.84717 0.00001 -0.00001 0.00002 0.00001 2.84718 R25 2.06540 0.00001 -0.00000 0.00002 0.00002 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00001 2.06357 R27 2.06360 0.00000 0.00000 0.00001 0.00001 2.06361 R28 2.06413 0.00000 -0.00001 0.00001 0.00000 2.06413 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00001 -0.00002 -0.00001 2.78591 R32 2.71770 0.00001 -0.00000 0.00003 0.00003 2.71772 R33 2.64762 -0.00001 -0.00000 -0.00002 -0.00002 2.64760 R34 2.64648 -0.00000 -0.00001 -0.00000 -0.00001 2.64647 R35 2.61898 -0.00001 0.00002 -0.00002 -0.00000 2.61898 R36 2.04971 0.00000 -0.00000 0.00001 0.00001 2.04972 R37 2.64568 -0.00001 -0.00001 -0.00001 -0.00002 2.64566 R38 2.04848 0.00000 -0.00001 0.00001 0.00000 2.04848 R39 2.64387 -0.00000 -0.00001 -0.00000 -0.00001 2.64386 R40 2.62100 -0.00001 0.00002 -0.00002 -0.00000 2.62100 R41 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00001 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63593 0.00000 -0.00002 0.00002 0.00001 2.63593 R45 2.61988 0.00000 -0.00001 0.00000 -0.00001 2.61987 R46 2.04524 -0.00000 0.00000 -0.00001 -0.00001 2.04523 R47 2.61818 -0.00001 0.00000 -0.00002 -0.00001 2.61816 R48 2.62920 0.00001 -0.00000 0.00001 0.00001 2.62921 R49 2.04714 -0.00000 0.00000 -0.00001 -0.00001 2.04713 R50 2.61684 -0.00000 0.00001 -0.00001 0.00000 2.61684 R51 2.04768 0.00000 -0.00000 0.00001 0.00000 2.04769 A1 1.56247 0.00000 -0.00002 0.00002 0.00000 1.56247 A2 1.86854 0.00001 0.00006 -0.00004 0.00002 1.86857 A3 1.91401 -0.00000 0.00000 0.00001 0.00001 1.91401 A4 2.11165 0.00001 -0.00003 0.00002 -0.00001 2.11163 A5 2.25549 -0.00000 0.00003 -0.00003 -0.00001 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00002 -0.00002 1.79082 A7 1.78716 0.00001 -0.00002 0.00001 -0.00001 1.78716 A8 1.95433 0.00001 0.00000 0.00002 0.00002 1.95435 A9 2.00622 -0.00000 0.00001 0.00001 0.00002 2.00624 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 -0.00001 -0.00001 -0.00002 2.15267 A12 1.92651 0.00000 0.00001 -0.00001 0.00000 1.92652 A13 2.14308 0.00001 -0.00002 0.00007 0.00005 2.14313 A14 2.21355 -0.00001 0.00001 -0.00006 -0.00005 2.21350 A15 1.94479 0.00001 -0.00002 0.00004 0.00002 1.94480 A16 1.90230 -0.00000 0.00000 -0.00006 -0.00005 1.90224 A17 1.85978 -0.00000 -0.00002 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-0.00004 -0.00000 -0.00122 D116 3.13975 0.00000 0.00001 0.00001 0.00002 3.13977 D117 0.00014 0.00000 -0.00003 0.00004 0.00001 0.00016 D118 3.14048 0.00000 -0.00002 0.00005 0.00003 3.14050 D119 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D120 -0.00049 0.00000 0.00001 -0.00000 0.00001 -0.00048 D121 3.13039 -0.00000 0.00005 -0.00005 0.00001 3.13040 D122 0.00131 -0.00000 -0.00001 -0.00002 -0.00003 0.00128 D123 -0.00997 -0.00000 0.00005 -0.00006 -0.00001 -0.00998 D124 -3.13905 -0.00000 -0.00001 -0.00003 -0.00004 -3.13910 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001927 0.000006 NO RMS Displacement 0.000375 0.000004 NO Predicted change in Energy=-2.290635D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962930 7.947670 6.665061 2 9 0 -2.011140 10.803065 2.889737 3 9 0 2.351089 9.529257 -0.056907 4 8 0 1.107127 8.410644 4.442715 5 7 0 1.133896 11.171129 5.057291 6 7 0 2.183049 10.901981 5.859938 7 7 0 2.700409 12.557108 4.412220 8 7 0 -0.483036 7.355769 6.490661 9 7 0 3.712552 4.224407 12.039164 10 6 0 3.095170 11.757222 5.438202 11 6 0 1.460891 12.154013 4.199180 12 6 0 -0.086780 10.392936 5.138132 13 6 0 -0.044870 9.172793 4.182927 14 6 0 -1.330149 8.307912 4.366178 15 6 0 -1.303396 7.079383 3.446976 16 6 0 -1.463235 7.860791 5.798798 17 6 0 -2.194629 7.256020 8.035906 18 6 0 -0.875971 7.013063 7.769689 19 6 0 2.937910 4.697730 11.320334 20 6 0 0.107435 6.424215 8.696811 21 6 0 -0.142529 6.372828 10.074426 22 6 0 0.780025 5.804495 10.938502 23 6 0 1.975612 5.285295 10.427559 24 6 0 2.241762 5.338704 9.055074 25 6 0 1.309561 5.906124 8.199076 26 6 0 0.061421 9.664423 2.744364 27 6 0 1.175705 9.353085 1.966176 28 6 0 1.266360 9.842335 0.672168 29 6 0 0.287209 10.640803 0.103621 30 6 0 -0.829346 10.957439 0.870960 31 6 0 -0.919830 10.467416 2.162965 32 1 0 4.075851 11.810234 5.889261 33 1 0 0.772530 12.538204 3.458755 34 1 0 0.973312 7.974678 5.303952 35 1 0 -2.195387 8.928181 4.118758 36 1 0 -2.751128 7.051573 8.938490 37 1 0 -1.056163 6.794288 10.479569 38 1 0 0.585211 5.767846 12.004232 39 1 0 3.170288 4.935037 8.667463 40 1 0 1.504762 5.945000 7.133699 41 1 0 1.965956 8.736213 2.374009 42 1 0 0.400618 11.002373 -0.911235 43 1 0 -1.628571 11.578226 0.483622 44 1 0 -0.935248 11.037956 4.904110 45 1 0 -0.170989 10.052933 6.171834 46 1 0 -0.415631 6.478758 3.655716 47 1 0 -2.191409 6.465355 3.610988 48 1 0 -1.282706 7.386096 2.398833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713500 5.416119 0.000000 4 O 4.660315 4.225991 4.800555 0.000000 5 N 5.455236 3.837318 5.507479 2.828197 0.000000 6 N 5.988095 5.140340 6.076320 3.061517 1.348112 7 N 7.641703 5.252934 5.409529 4.442144 2.188839 8 N 2.555512 5.213982 7.458349 2.799190 4.384745 9 N 9.343753 12.639280 13.278175 9.056426 10.181010 10 C 7.260747 5.786145 5.976094 4.017821 2.082112 11 C 6.583622 3.949012 5.078984 3.767926 1.345117 12 C 4.072233 2.987749 5.803239 2.416299 1.449886 13 C 4.022063 2.862926 4.883020 1.405509 2.479385 14 C 2.842642 2.978156 5.882761 2.440640 3.840204 15 C 3.723446 3.831087 5.624441 2.928203 5.027514 16 C 1.734083 4.173705 7.184854 2.957712 4.272384 17 C 1.716940 6.252860 9.556401 5.014557 5.939639 18 C 2.539507 6.282250 8.831804 4.117605 5.355949 19 C 8.188626 11.525762 12.374556 8.027400 9.186135 20 C 3.984478 7.575275 9.555252 4.800273 6.069014 21 C 4.696654 8.645141 10.900692 6.118048 7.058655 22 C 6.071673 9.877192 11.714995 7.006730 7.969606 23 C 6.755283 10.156709 11.317077 6.807382 8.011948 24 C 6.293463 9.271342 10.029999 5.656684 7.157291 25 C 4.977479 7.949602 9.075964 4.519276 6.133673 26 C 5.240783 2.369208 3.620493 2.355814 2.961418 27 C 6.417400 3.620965 2.346365 2.650687 3.586367 28 C 7.575712 4.072176 1.343952 4.036349 4.583944 29 C 7.801850 3.615409 2.349661 4.947081 5.053412 30 C 6.868952 2.344340 3.607743 4.795156 4.628753 31 C 5.549076 1.353445 4.062867 3.679147 3.618028 32 H 8.066332 6.860247 6.598074 4.739518 3.123416 33 H 6.731052 3.329159 4.889324 4.256393 2.134197 34 H 4.165015 4.768141 5.749243 0.974527 3.209973 35 H 2.834463 2.249362 6.202251 3.358480 4.122594 36 H 2.452821 7.156025 10.634318 6.078257 6.864974 37 H 4.417751 8.636424 11.406434 6.613323 7.304396 38 H 6.771092 10.731658 12.756865 8.027037 8.817965 39 H 7.120529 9.729494 9.894068 5.846792 7.487929 40 H 4.918393 7.346672 8.078861 3.671365 5.635729 41 H 6.582465 4.511667 2.585846 2.263432 3.717679 42 H 8.834304 4.505961 2.589264 5.990074 6.015769 43 H 7.291889 2.556682 4.508674 5.761253 5.358675 44 H 4.094180 2.295739 6.139045 3.359605 2.079076 45 H 3.531337 3.836798 6.740351 2.705651 2.048242 46 H 4.207445 4.672473 5.544714 2.582701 5.136516 47 H 3.481360 4.400958 6.593575 3.918706 5.940854 48 H 4.619440 3.528071 4.881420 3.307333 5.218605 6 7 8 9 10 6 N 0.000000 7 N 2.258981 0.000000 8 N 4.481232 6.442683 0.000000 9 N 9.225627 11.341455 7.628516 0.000000 10 C 1.319569 1.359519 5.769229 10.034797 0.000000 11 C 2.201639 1.320711 5.661526 11.376026 2.088895 12 C 2.435622 3.602639 3.348244 10.005494 3.475071 13 C 3.281170 4.363797 2.969714 10.016246 4.256153 14 C 4.615524 5.856892 2.477419 10.048808 5.712303 15 C 5.708760 6.853293 3.164396 10.350667 6.722688 16 C 4.748469 6.427591 1.301735 8.885619 6.007600 17 C 6.098519 8.074283 2.308091 7.753162 7.415582 18 C 5.303625 7.402671 1.381216 6.859996 6.611568 19 C 8.299305 10.466531 6.487972 1.157938 9.190247 20 C 5.692663 7.917930 2.466484 5.385847 6.927197 21 C 6.609346 8.853711 3.731687 4.830896 7.808263 22 C 7.331074 9.585302 4.876993 3.508254 8.429006 23 C 7.242469 9.465141 5.082419 2.596095 8.248208 24 C 6.415792 8.594871 4.250798 3.508514 7.416700 25 C 5.585081 7.778838 2.869417 4.832060 6.711644 26 C 3.967323 4.256011 4.434080 11.371800 4.565106 27 C 4.309896 4.309712 5.216480 11.584645 4.638877 28 C 5.373650 4.838851 6.564926 12.913309 5.452193 29 C 6.066103 5.297149 7.223504 13.977134 6.130969 30 C 5.828165 5.249632 6.683787 13.809103 6.074634 31 C 4.846062 4.746798 5.348092 12.568747 5.339569 32 H 2.099639 2.152048 6.402139 9.772310 1.080741 33 H 3.229934 2.150854 6.134047 12.303916 3.150048 34 H 3.215849 4.977621 1.977947 8.181139 4.339117 35 H 5.108649 6.101152 3.321227 10.943585 6.142832 36 H 6.974900 8.973143 3.350917 7.706244 8.280963 37 H 6.979013 9.172494 4.068798 5.637133 8.202417 38 H 8.164850 10.402249 5.836275 3.487648 9.235002 39 H 6.667927 8.742073 4.893381 3.488181 7.548243 40 H 5.162771 7.249552 2.520934 5.647863 6.259875 41 H 4.109668 4.392375 4.984979 10.808432 4.448695 42 H 7.002565 6.003783 8.298592 14.987413 6.938714 43 H 6.624993 5.927239 7.431415 14.701591 6.847892 44 H 3.264333 3.970866 4.034866 10.905754 4.128784 45 H 2.521836 4.196673 2.733810 9.136693 3.756409 46 H 5.583604 6.872289 2.968267 9.612814 6.585223 47 H 6.623994 7.853745 3.464664 10.531512 7.700030 48 H 6.029274 6.830688 4.169347 11.308618 6.892771 11 12 13 14 15 11 C 0.000000 12 C 2.525531 0.000000 13 C 3.339948 1.550136 0.000000 14 C 4.755027 2.547391 1.559981 0.000000 15 C 5.827432 3.914052 2.551054 1.534579 0.000000 16 C 5.435167 2.956834 2.518759 1.506662 2.483388 17 C 7.216206 4.762391 4.810502 3.914168 4.678011 18 C 6.681230 4.355624 4.268492 3.669714 4.344300 19 C 10.415785 8.933294 8.936764 8.922445 9.254768 20 C 7.408854 5.334104 5.287062 4.936531 5.475442 21 C 8.397117 6.366426 6.523734 6.143215 6.765348 22 C 9.284310 7.446437 7.593660 7.342708 7.879654 23 C 9.286384 7.636721 7.628265 7.536884 7.918283 24 C 8.404635 6.805130 6.608081 6.600036 6.859218 25 C 7.420120 5.608086 5.351174 5.237152 5.548562 26 C 3.205162 2.506555 1.523963 2.531179 3.006464 27 C 3.593444 3.568819 2.536986 3.623769 3.675382 28 C 4.221553 4.698828 3.806972 4.768859 4.683706 29 C 4.521166 5.054464 4.348111 5.121291 5.137291 30 C 4.213553 4.367932 3.843110 4.414448 4.679734 31 C 3.557895 3.090491 2.553791 3.112228 3.643429 32 H 3.132503 4.460989 5.181507 6.618978 7.568488 33 H 1.081515 2.856728 3.538157 4.810409 5.840234 34 H 4.350298 2.645612 1.931029 2.509263 3.071371 35 H 4.876559 2.762400 2.165335 1.092972 2.159860 36 H 8.138615 5.718932 5.868457 4.950112 5.679211 37 H 8.631656 6.513134 6.806445 6.303941 7.042711 38 H 10.122686 8.305803 8.553565 8.274080 8.860790 39 H 8.660323 7.270029 6.957505 7.080344 7.201775 40 H 6.867691 5.128297 4.639727 4.612944 4.771217 41 H 3.907390 3.820841 2.739746 3.875111 3.819032 42 H 5.344791 6.099493 5.431050 6.173067 6.106350 43 H 4.866382 5.044452 4.688185 5.085101 5.396925 44 H 2.735688 1.091199 2.188998 2.810419 4.234274 45 H 3.311938 1.091437 2.178602 2.765708 4.189177 46 H 6.002101 4.198392 2.770062 2.164926 1.091993 47 H 6.785727 4.710363 3.502137 2.169585 1.092014 48 H 5.788057 4.239703 2.812030 2.173118 1.092293 16 17 18 19 20 16 C 0.000000 17 C 2.430091 0.000000 18 C 2.224396 1.367026 0.000000 19 C 7.737080 6.608727 5.702064 0.000000 20 C 3.595725 2.535388 1.474240 4.227909 0.000000 21 C 4.715856 3.024352 2.501929 3.721202 1.401052 22 C 5.973033 4.402335 3.774166 2.455034 2.421076 23 C 6.315401 5.195640 4.263916 1.438157 2.789752 24 C 5.539969 4.939267 3.765095 2.454970 2.421164 25 C 4.155774 3.758749 2.487214 3.722095 1.400452 26 C 3.860989 6.236232 5.758673 10.319375 6.777366 27 C 4.886711 7.252480 6.585275 10.596130 7.417610 28 C 6.136737 8.537688 7.935311 11.943386 8.798951 29 C 6.574767 8.974265 8.560496 12.967690 9.573654 30 C 5.854454 8.179301 7.946871 12.750122 9.092394 31 C 4.506557 6.813928 6.585577 11.490380 7.752024 32 H 6.803511 8.041634 7.146286 9.021040 7.255334 33 H 5.687938 7.593143 7.199229 11.312221 8.078394 34 H 2.488897 4.244514 3.228686 7.127053 3.829513 35 H 2.120825 4.259128 4.328722 9.803579 5.703630 36 H 3.488721 1.079883 2.209931 6.601433 2.936557 37 H 4.817961 2.735102 2.724661 4.588580 2.160819 38 H 6.861775 5.068508 4.649405 2.673586 3.405602 39 H 6.185371 5.879469 4.636421 2.673582 3.405816 40 H 3.776404 4.027189 2.685727 4.597554 2.150695 41 H 4.924926 7.180426 6.337125 9.863609 6.984072 42 H 7.639897 10.041006 9.638606 13.992772 10.647067 43 H 6.488278 8.720029 8.630985 13.624548 9.850585 44 H 3.342696 5.069244 4.941136 9.816708 6.062869 45 H 2.571875 3.923341 3.505845 8.052981 4.429517 46 H 2.756863 4.791142 4.173988 8.553636 5.068453 47 H 2.695179 4.495005 4.396039 9.427006 5.581395 48 H 3.437687 5.711841 5.399138 10.229081 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385906 0.000000 23 C 2.407064 1.400021 0.000000 24 C 2.791654 2.429184 1.399073 0.000000 25 C 2.417295 2.791986 2.407320 1.386973 0.000000 26 C 8.037786 9.086217 9.048336 7.955551 6.740664 27 C 8.738616 9.656691 9.422409 8.216094 7.123798 28 C 10.120519 11.042566 10.790612 9.565940 8.494113 29 C 10.854365 11.875495 11.752271 10.585889 9.433917 30 C 10.305056 11.423586 11.461659 10.391420 9.153797 31 C 8.942095 10.081784 10.175533 9.154261 7.887344 32 H 8.054546 8.510358 8.220826 7.434174 6.917088 33 H 9.089351 10.064269 10.129972 9.236353 8.169671 34 H 5.154459 6.041126 5.872711 4.756914 3.574034 35 H 6.798090 8.069659 8.394571 7.545849 6.169804 36 H 2.925035 4.245503 5.261097 5.279816 4.283455 37 H 1.084664 2.135860 3.386950 3.876109 3.403841 38 H 2.149362 1.084010 2.156843 3.409671 3.875954 39 H 3.875764 3.409828 2.155892 1.084136 2.150512 40 H 3.397717 3.875759 3.392112 2.145330 1.083809 41 H 8.326327 9.129728 8.761769 7.500384 6.509352 42 H 11.933669 12.945198 12.795853 11.610093 10.478344 43 H 11.013084 12.183670 12.307438 11.286315 10.016666 44 H 7.008851 8.169771 8.489683 7.733392 6.498589 45 H 5.364159 6.455600 6.741622 6.029792 4.847449 46 H 6.425391 7.411019 7.280128 6.124911 4.893498 47 H 6.781040 7.934647 8.076030 7.110585 5.798283 48 H 7.825692 8.926492 8.915742 7.805077 6.523265 26 27 28 29 30 26 C 0.000000 27 C 1.394324 0.000000 28 C 2.403648 1.386376 0.000000 29 C 2.824504 2.432438 1.385472 0.000000 30 C 2.444381 2.791717 2.382217 1.391317 0.000000 31 C 1.394875 2.381539 2.718939 2.393305 1.384771 32 H 5.532679 5.462511 6.243711 7.013916 7.069057 33 H 3.045430 3.540526 3.908534 3.884918 3.429505 34 H 3.199731 3.616866 5.002744 5.884081 5.638960 35 H 2.743027 4.022241 4.969744 5.021722 4.065975 36 H 7.287292 8.326473 9.605240 10.008446 9.167011 37 H 8.325867 9.165508 10.529473 11.147225 10.474189 38 H 10.059962 10.675448 12.061554 12.863089 12.364570 39 H 8.192390 8.270717 9.572421 10.686781 10.632585 40 H 5.931578 6.198921 7.549665 8.541370 8.354312 41 H 2.150812 1.082291 2.146905 3.405924 3.873850 42 H 3.907501 3.405937 2.145312 1.083294 2.165882 43 H 3.410230 3.874685 3.380753 2.166420 1.083590 44 H 2.746715 3.990786 4.917918 4.969590 4.035344 45 H 3.457240 4.471123 5.688291 6.113817 5.417642 46 H 3.347627 3.694409 4.800448 5.516700 5.290049 47 H 4.007532 4.730945 5.656573 5.989953 5.435236 48 H 2.667741 3.178053 3.938555 4.280858 3.910809 31 32 33 34 35 31 C 0.000000 32 H 6.375365 0.000000 33 H 2.971753 4.165241 0.000000 34 H 4.434358 4.967879 4.926544 0.000000 35 H 2.796679 7.125260 4.719788 3.514898 0.000000 36 H 7.805727 8.862860 8.517440 5.285210 5.201954 37 H 9.092653 8.518697 9.253567 5.683229 6.805236 38 H 11.009161 9.278356 10.904036 7.065018 8.938687 39 H 9.468092 7.470393 9.523026 5.037789 8.088657 40 H 7.144165 6.523810 7.583648 2.783883 5.628530 41 H 3.371849 5.124281 4.129900 3.185882 4.516390 42 H 3.388284 7.772177 4.646924 6.937108 6.028461 43 H 2.134574 7.862264 3.941860 6.556748 4.534119 44 H 2.799934 5.165080 2.693752 3.631274 2.579899 45 H 4.099218 4.604737 3.798368 2.526220 3.094895 46 H 4.288579 7.320299 6.177978 2.623667 3.062942 47 H 4.441865 8.546157 6.759260 3.893539 2.514629 48 H 3.111566 7.776260 5.647268 3.725019 2.483779 36 37 38 39 40 36 H 0.000000 37 H 2.305217 0.000000 38 H 4.709340 2.464202 0.000000 39 H 6.294152 4.960185 4.302351 0.000000 40 H 4.753354 4.298194 4.959743 2.479200 0.000000 41 H 8.257197 8.865911 10.171472 7.450296 5.536987 42 H 11.070655 12.230315 13.937131 11.671979 9.566459 43 H 9.655855 11.096516 13.091440 11.581721 9.261455 44 H 5.955241 7.007787 8.972045 8.262195 6.071484 45 H 4.829044 5.473470 7.276721 6.601905 4.539652 46 H 5.804341 6.861109 8.438294 6.352913 4.008638 47 H 5.388805 6.969533 8.868071 7.527125 5.132441 48 H 6.710834 8.105545 9.918243 8.070475 5.680290 41 42 43 44 45 41 H 0.000000 42 H 4.287026 0.000000 43 H 4.956937 2.528801 0.000000 44 H 4.485132 5.966912 4.507029 0.000000 45 H 4.552336 7.169243 6.066863 1.778057 0.000000 46 H 3.522902 6.479691 6.126825 4.755500 4.377834 47 H 4.895977 6.910400 6.019855 4.915159 4.848788 48 H 3.518130 5.183395 4.621862 4.442209 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776186 1.772801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358925 0.0722459 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901170757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000232 -0.000054 0.000103 Rot= 1.000000 0.000003 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3037 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3289 3010. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293065 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001665 -0.000006741 -0.000002827 2 9 -0.000003498 0.000001875 0.000000429 3 9 -0.000002865 0.000004000 0.000002461 4 8 0.000005111 0.000004367 0.000000249 5 7 -0.000022719 -0.000000347 0.000008828 6 7 0.000005030 0.000004278 -0.000002135 7 7 -0.000006566 -0.000003331 0.000010335 8 7 -0.000006992 -0.000000916 -0.000003480 9 7 -0.000002906 0.000002550 -0.000004247 10 6 0.000008381 0.000008391 -0.000001337 11 6 -0.000002730 -0.000006341 -0.000002836 12 6 0.000009367 0.000001932 -0.000005551 13 6 -0.000008458 -0.000006856 0.000007794 14 6 0.000012667 0.000009372 0.000002634 15 6 -0.000007701 -0.000003053 -0.000000336 16 6 0.000002560 -0.000001970 0.000004279 17 6 0.000001346 0.000002264 0.000002396 18 6 0.000001536 -0.000005220 -0.000001215 19 6 0.000005360 0.000000236 0.000005006 20 6 -0.000000476 0.000000684 -0.000002735 21 6 0.000001859 -0.000005357 0.000001168 22 6 -0.000005884 0.000003250 -0.000005069 23 6 0.000006068 -0.000003480 0.000001795 24 6 -0.000007142 0.000005228 -0.000003564 25 6 0.000008664 -0.000000661 0.000000009 26 6 0.000003825 -0.000002433 -0.000008433 27 6 0.000000856 -0.000002138 0.000006067 28 6 0.000000881 0.000003717 -0.000004404 29 6 0.000004798 0.000001306 -0.000003383 30 6 -0.000000164 -0.000001328 0.000006255 31 6 -0.000001909 0.000001973 -0.000007660 32 1 -0.000001841 0.000002935 0.000002999 33 1 -0.000000023 0.000004212 -0.000000103 34 1 -0.000001826 -0.000000046 -0.000001706 35 1 0.000000159 -0.000000082 -0.000000433 36 1 -0.000000964 -0.000002446 -0.000001987 37 1 -0.000000044 -0.000002568 0.000000756 38 1 -0.000000122 -0.000001563 0.000001175 39 1 0.000004063 0.000000657 -0.000000188 40 1 0.000003127 -0.000000332 0.000000422 41 1 -0.000000529 0.000003359 0.000001701 42 1 0.000000419 0.000000846 0.000001621 43 1 -0.000002688 -0.000000460 0.000000909 44 1 -0.000006262 -0.000002153 -0.000000934 45 1 -0.000002807 -0.000002289 0.000000470 46 1 0.000005387 0.000000695 -0.000000317 47 1 0.000004391 -0.000002529 -0.000002018 48 1 0.000002926 -0.000003488 -0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022719 RMS 0.000004491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010694 RMS 0.000002447 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= -2.10D-08 DEPred=-2.29D-08 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.19D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00292 0.00322 0.00692 0.00800 Eigenvalues --- 0.00987 0.01119 0.01262 0.01422 0.01630 Eigenvalues --- 0.01768 0.01795 0.01874 0.02094 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02198 Eigenvalues --- 0.02209 0.02212 0.02215 0.02218 0.02233 Eigenvalues --- 0.02244 0.02260 0.02266 0.02272 0.02350 Eigenvalues --- 0.02384 0.02473 0.02505 0.02626 0.03164 Eigenvalues --- 0.04440 0.04740 0.04893 0.05018 0.05495 Eigenvalues --- 0.05603 0.05663 0.05872 0.06215 0.06687 Eigenvalues --- 0.07048 0.08328 0.08510 0.09458 0.12647 Eigenvalues --- 0.15397 0.15813 0.15955 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16029 0.16234 0.16790 0.17314 Eigenvalues --- 0.18709 0.19443 0.20725 0.22011 0.22152 Eigenvalues --- 0.22529 0.22930 0.23293 0.23535 0.23936 Eigenvalues --- 0.24199 0.24616 0.24693 0.24821 0.24992 Eigenvalues --- 0.25021 0.25133 0.25302 0.25930 0.25981 Eigenvalues --- 0.27299 0.28702 0.29110 0.29577 0.30662 Eigenvalues --- 0.31355 0.33042 0.34476 0.34541 0.34573 Eigenvalues --- 0.34638 0.34721 0.34861 0.35098 0.35362 Eigenvalues --- 0.35416 0.35493 0.35541 0.35550 0.35596 Eigenvalues --- 0.35608 0.35763 0.35791 0.36076 0.36750 Eigenvalues --- 0.38496 0.39793 0.39911 0.41936 0.42531 Eigenvalues --- 0.42965 0.43412 0.44973 0.45796 0.46523 Eigenvalues --- 0.46727 0.46903 0.47032 0.47261 0.47622 Eigenvalues --- 0.47764 0.48118 0.50004 0.50905 0.52647 Eigenvalues --- 0.53485 0.53710 0.54502 0.56179 0.60142 Eigenvalues --- 0.64833 0.67529 1.29693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.61186508D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21584 0.04428 -0.36285 0.03447 0.06826 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027575 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00001 -0.00000 -0.00001 3.27693 R2 3.24455 0.00000 -0.00000 0.00001 0.00000 3.24455 R3 2.55764 0.00000 -0.00001 0.00001 0.00000 2.55764 R4 2.53970 -0.00000 0.00002 -0.00001 0.00001 2.53971 R5 2.65603 0.00000 0.00002 0.00000 0.00002 2.65605 R6 1.84159 -0.00000 -0.00000 0.00001 0.00000 1.84159 R7 2.54756 0.00001 0.00002 0.00001 0.00003 2.54759 R8 2.54190 0.00000 -0.00002 0.00001 -0.00001 2.54190 R9 2.73989 -0.00000 0.00000 -0.00001 -0.00001 2.73988 R10 2.49362 0.00000 -0.00000 0.00001 0.00000 2.49363 R11 2.56912 -0.00001 -0.00001 -0.00001 -0.00002 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00001 2.49579 R13 2.45992 -0.00001 -0.00001 0.00000 -0.00001 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00001 2.61011 R15 2.18818 -0.00001 -0.00001 0.00000 -0.00001 2.18818 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00004 0.00001 -0.00003 2.92930 R19 2.06207 0.00000 0.00001 -0.00000 0.00001 2.06208 R20 2.06252 0.00000 0.00001 -0.00000 0.00000 2.06252 R21 2.94794 -0.00001 -0.00003 0.00000 -0.00003 2.94791 R22 2.87987 0.00001 -0.00002 0.00003 0.00002 2.87989 R23 2.89993 0.00001 -0.00001 0.00003 0.00002 2.89995 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06542 0.00000 0.00001 -0.00000 0.00001 2.06543 R26 2.06357 0.00000 -0.00001 0.00001 0.00000 2.06357 R27 2.06361 -0.00000 0.00001 -0.00001 -0.00000 2.06361 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00001 0.00001 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 -0.00001 0.00001 0.00000 2.78591 R32 2.71772 0.00000 0.00002 -0.00001 0.00001 2.71773 R33 2.64760 0.00000 -0.00002 0.00002 -0.00000 2.64760 R34 2.64647 0.00000 -0.00001 0.00002 0.00001 2.64648 R35 2.61898 -0.00000 0.00000 -0.00001 -0.00001 2.61898 R36 2.04972 0.00000 0.00001 -0.00000 0.00000 2.04972 R37 2.64566 0.00000 -0.00002 0.00002 -0.00000 2.64565 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00001 0.00001 -0.00000 2.64386 R40 2.62100 -0.00000 0.00000 -0.00001 -0.00001 2.62099 R41 2.04872 0.00000 -0.00000 0.00001 0.00001 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00001 -0.00001 2.63489 R44 2.63593 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61987 0.00000 -0.00001 0.00001 0.00000 2.61988 R46 2.04523 -0.00000 -0.00001 -0.00000 -0.00001 2.04523 R47 2.61816 -0.00000 -0.00001 0.00000 -0.00001 2.61816 R48 2.62921 0.00000 0.00000 0.00000 0.00001 2.62922 R49 2.04713 -0.00000 -0.00001 0.00000 -0.00001 2.04712 R50 2.61684 -0.00000 0.00000 -0.00001 -0.00001 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00001 -0.00000 1.56246 A2 1.86857 -0.00000 -0.00002 0.00002 0.00000 1.86857 A3 1.91401 -0.00001 0.00001 -0.00003 -0.00002 1.91399 A4 2.11163 0.00001 -0.00002 0.00003 0.00001 2.11165 A5 2.25548 0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79082 0.00001 -0.00002 0.00004 0.00002 1.79084 A7 1.78716 0.00001 -0.00001 0.00002 0.00002 1.78717 A8 1.95435 0.00000 0.00001 0.00001 0.00001 1.95436 A9 2.00624 -0.00001 0.00002 -0.00004 -0.00002 2.00622 A10 2.12425 0.00000 0.00000 0.00001 0.00001 2.12426 A11 2.15267 0.00000 -0.00002 0.00003 0.00001 2.15268 A12 1.92652 0.00000 0.00000 0.00000 0.00001 1.92652 A13 2.14313 0.00000 0.00003 0.00001 0.00004 2.14317 A14 2.21350 -0.00000 -0.00003 -0.00001 -0.00004 2.21346 A15 1.94480 0.00001 0.00003 0.00001 0.00003 1.94484 A16 1.90224 0.00000 -0.00003 0.00005 0.00002 1.90226 A17 1.85977 -0.00000 -0.00003 0.00002 -0.00001 1.85976 A18 1.93279 -0.00000 -0.00003 -0.00000 -0.00004 1.93276 A19 1.91824 -0.00000 0.00003 -0.00004 -0.00000 1.91823 A20 1.90421 0.00000 0.00003 -0.00003 0.00000 1.90421 A21 1.91249 0.00000 0.00002 -0.00002 -0.00001 1.91249 A22 1.93152 0.00000 -0.00005 0.00007 0.00002 1.93154 A23 1.86737 -0.00000 -0.00002 0.00002 -0.00000 1.86737 A24 1.91956 -0.00000 -0.00001 -0.00002 -0.00003 1.91952 A25 1.90672 0.00000 0.00002 -0.00001 0.00001 1.90673 A26 1.92539 0.00000 0.00004 -0.00003 0.00001 1.92539 A27 1.93812 0.00000 0.00000 0.00002 0.00002 1.93814 A28 1.92731 0.00000 0.00002 0.00000 0.00002 1.92733 A29 1.88705 -0.00000 -0.00000 -0.00000 -0.00001 1.88704 A30 1.91083 -0.00000 -0.00003 -0.00001 -0.00004 1.91079 A31 1.90978 0.00000 0.00001 0.00000 0.00001 1.90979 A32 1.88992 0.00000 -0.00000 -0.00001 -0.00001 1.88991 A33 1.91772 -0.00000 -0.00000 -0.00002 -0.00003 1.91769 A34 1.92411 0.00000 0.00001 0.00002 0.00002 1.92413 A35 1.92870 0.00000 0.00001 0.00003 0.00004 1.92874 A36 1.89982 0.00000 0.00000 -0.00001 -0.00000 1.89981 A37 1.89914 -0.00000 -0.00001 -0.00001 -0.00002 1.89912 A38 1.89380 -0.00000 -0.00000 0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 0.00000 1.98793 A40 2.13711 0.00000 -0.00002 0.00003 0.00001 2.13712 A41 2.15795 -0.00000 0.00002 -0.00004 -0.00001 2.15794 A42 1.92598 -0.00000 -0.00001 0.00001 0.00001 1.92598 A43 2.10947 -0.00000 0.00000 -0.00002 -0.00001 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00001 2.24750 A45 1.99397 -0.00000 -0.00000 -0.00001 -0.00001 1.99396 A46 2.08483 -0.00000 -0.00001 0.00000 -0.00000 2.08483 A47 2.20431 0.00000 0.00001 0.00001 0.00002 2.20432 A48 2.11064 -0.00000 0.00000 -0.00001 -0.00001 2.11063 A49 2.09076 0.00000 0.00001 0.00001 0.00002 2.09078 A50 2.08179 -0.00000 -0.00001 -0.00000 -0.00001 2.08178 A51 2.10519 0.00000 0.00000 0.00000 0.00001 2.10520 A52 2.09821 0.00000 0.00000 0.00001 0.00001 2.09822 A53 2.07964 -0.00000 -0.00000 -0.00001 -0.00002 2.07962 A54 2.08634 0.00000 0.00001 -0.00000 0.00001 2.08634 A55 2.10272 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0.00001 -0.00001 2.07378 A74 2.14146 0.00000 0.00003 -0.00001 0.00002 2.14148 A75 2.06235 -0.00000 -0.00002 0.00000 -0.00001 2.06233 A76 2.09764 0.00000 0.00002 -0.00001 0.00001 2.09765 A77 2.12320 0.00000 -0.00000 0.00001 0.00000 2.12320 A78 2.07885 0.00000 0.00001 -0.00000 0.00001 2.07886 A79 2.12369 0.00000 -0.00001 0.00001 0.00001 2.12369 A80 2.08065 -0.00000 -0.00000 -0.00001 -0.00001 2.08063 A81 2.07849 0.00000 0.00001 -0.00001 0.00001 2.07850 A82 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05549 A83 2.14914 -0.00000 -0.00001 0.00001 -0.00000 2.14913 A84 3.14155 0.00000 -0.00005 0.00006 0.00001 3.14155 A85 3.14190 0.00000 0.00010 -0.00006 0.00004 3.14193 D1 -0.00032 0.00000 0.00002 0.00002 0.00004 -0.00028 D2 3.12099 0.00000 0.00004 -0.00012 -0.00007 3.12091 D3 0.00723 -0.00000 -0.00002 -0.00002 -0.00004 0.00719 D4 -3.11256 -0.00000 -0.00005 0.00002 -0.00003 -3.11259 D5 1.23775 -0.00000 -0.00003 0.00011 0.00008 1.23783 D6 -0.88201 0.00000 0.00000 0.00011 0.00011 -0.88191 D7 -2.98023 0.00000 -0.00000 0.00009 0.00009 -2.98014 D8 0.00614 0.00000 0.00004 0.00001 0.00005 0.00619 D9 3.08489 -0.00000 -0.00014 0.00002 -0.00012 3.08478 D10 -0.00735 -0.00000 -0.00005 -0.00002 -0.00007 -0.00742 D11 -3.14024 -0.00000 -0.00000 -0.00000 -0.00001 -3.14025 D12 -3.07939 -0.00000 0.00016 -0.00004 0.00011 -3.07927 D13 0.07091 0.00000 0.00021 -0.00003 0.00018 0.07109 D14 -1.57154 0.00000 0.00003 0.00001 0.00003 -1.57150 D15 2.57349 0.00000 0.00007 -0.00003 0.00005 2.57353 D16 0.52088 0.00000 0.00007 -0.00003 0.00004 0.52092 D17 1.49364 -0.00000 -0.00020 0.00003 -0.00017 1.49347 D18 -0.64452 -0.00000 -0.00015 -0.00000 -0.00016 -0.64468 D19 -2.69713 -0.00000 -0.00016 -0.00000 -0.00016 -2.69729 D20 -0.00316 -0.00000 -0.00003 0.00001 -0.00001 -0.00317 D21 3.13166 -0.00000 -0.00004 0.00000 -0.00003 3.13163 D22 -0.00105 -0.00000 -0.00000 -0.00002 -0.00003 -0.00108 D23 -3.13575 -0.00000 0.00001 -0.00002 -0.00001 -3.13576 D24 0.00498 0.00000 0.00003 0.00003 0.00006 0.00503 D25 3.13743 -0.00000 -0.00002 0.00001 -0.00001 3.13742 D26 -0.00669 -0.00000 -0.00001 -0.00001 -0.00002 -0.00671 D27 -3.12772 0.00000 -0.00004 0.00012 0.00009 -3.12763 D28 0.01261 -0.00000 -0.00000 -0.00000 -0.00001 0.01260 D29 3.14119 0.00000 0.00002 -0.00001 0.00001 3.14121 D30 0.94865 -0.00000 -0.00008 -0.00008 -0.00017 0.94849 D31 3.07560 -0.00000 -0.00013 -0.00003 -0.00016 3.07544 D32 -1.09195 -0.00000 -0.00008 -0.00009 -0.00017 -1.09211 D33 3.06915 0.00000 -0.00013 -0.00002 -0.00015 3.06900 D34 -1.08709 0.00000 -0.00018 0.00004 -0.00014 -1.08723 D35 1.02855 0.00000 -0.00012 -0.00002 -0.00015 1.02840 D36 -1.10884 -0.00000 -0.00009 -0.00009 -0.00017 -1.10902 D37 1.01811 -0.00000 -0.00014 -0.00003 -0.00017 1.01794 D38 3.13374 -0.00000 -0.00009 -0.00009 -0.00017 3.13357 D39 -1.01000 0.00000 0.00004 -0.00007 -0.00003 -1.01003 D40 1.11309 -0.00000 0.00002 -0.00007 -0.00005 1.11304 D41 -3.10533 -0.00000 0.00003 -0.00008 -0.00005 -3.10538 D42 -3.12559 0.00000 0.00005 -0.00007 -0.00002 -3.12561 D43 -1.00250 -0.00000 0.00003 -0.00008 -0.00004 -1.00254 D44 1.06227 0.00000 0.00004 -0.00008 -0.00004 1.06223 D45 1.05318 0.00000 0.00001 -0.00002 -0.00002 1.05317 D46 -3.10691 -0.00000 -0.00001 -0.00003 -0.00004 -3.10695 D47 -1.04214 -0.00000 -0.00000 -0.00004 -0.00004 -1.04218 D48 -0.02079 0.00000 -0.00005 0.00009 0.00004 -0.02075 D49 -3.13086 0.00000 -0.00001 0.00008 0.00007 -3.13078 D50 2.04818 0.00000 -0.00003 0.00007 0.00004 2.04821 D51 -1.06189 0.00000 0.00001 0.00006 0.00007 -1.06182 D52 -2.12292 -0.00000 -0.00000 0.00001 0.00001 -2.12291 D53 1.05020 -0.00000 0.00004 0.00000 0.00004 1.05024 D54 1.01308 -0.00000 0.00005 -0.00014 -0.00009 1.01299 D55 3.10694 -0.00000 0.00006 -0.00016 -0.00010 3.10684 D56 -1.08285 0.00000 0.00006 -0.00013 -0.00006 -1.08291 D57 -1.11961 -0.00000 0.00004 -0.00015 -0.00011 -1.11972 D58 0.97425 -0.00000 0.00004 -0.00016 -0.00012 0.97413 D59 3.06764 -0.00000 0.00005 -0.00013 -0.00008 3.06756 D60 3.09484 -0.00000 0.00006 -0.00014 -0.00008 3.09476 D61 -1.09448 -0.00000 0.00006 -0.00015 -0.00009 -1.09457 D62 0.99891 0.00000 0.00007 -0.00012 -0.00005 0.99886 D63 2.35085 0.00000 0.00010 0.00002 0.00012 2.35097 D64 -0.81302 -0.00000 0.00013 -0.00012 0.00000 -0.81302 D65 -1.79319 0.00000 0.00010 0.00004 0.00014 -1.79305 D66 1.32613 0.00000 0.00013 -0.00011 0.00002 1.32615 D67 0.28784 0.00000 0.00009 0.00003 0.00012 0.28796 D68 -2.87604 -0.00000 0.00012 -0.00012 0.00000 -2.87603 D69 -0.01262 0.00000 0.00002 0.00002 0.00003 -0.01258 D70 -3.14015 0.00000 -0.00001 0.00002 0.00001 -3.14014 D71 3.10496 0.00000 0.00005 -0.00003 0.00002 3.10499 D72 -0.02257 -0.00000 0.00002 -0.00002 -0.00000 -0.02257 D73 2.86064 0.00000 0.00012 0.00021 0.00034 2.86098 D74 -0.28210 0.00000 0.00012 0.00021 0.00034 -0.28176 D75 -0.29567 0.00000 0.00015 0.00021 0.00036 -0.29531 D76 2.84478 0.00000 0.00015 0.00021 0.00036 2.84514 D77 3.12911 -0.00000 0.00001 -0.00001 0.00001 3.12911 D78 -0.03080 -0.00000 0.00001 0.00000 0.00001 -0.03079 D79 -0.01135 -0.00000 0.00001 -0.00000 0.00001 -0.01134 D80 3.11193 -0.00000 0.00000 0.00000 0.00001 3.11194 D81 -3.13255 0.00000 -0.00001 0.00001 -0.00000 -3.13255 D82 0.00117 -0.00000 -0.00000 0.00000 -0.00000 0.00117 D83 0.00792 0.00000 -0.00001 0.00000 -0.00000 0.00791 D84 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D85 0.00697 -0.00000 -0.00001 -0.00000 -0.00001 0.00696 D86 3.13932 0.00000 -0.00001 0.00001 0.00000 3.13932 D87 -3.11651 -0.00000 -0.00000 -0.00001 -0.00001 -3.11652 D88 0.01585 0.00000 -0.00000 0.00000 0.00000 0.01585 D89 3.13865 0.00000 -0.00000 0.00001 0.00001 3.13867 D90 0.00091 0.00000 0.00000 0.00000 0.00001 0.00092 D91 0.00626 0.00000 -0.00000 0.00000 0.00000 0.00626 D92 -3.13149 -0.00000 0.00000 -0.00001 -0.00000 -3.13149 D93 3.14116 -0.00000 0.00001 -0.00001 -0.00001 3.14115 D94 0.00310 -0.00000 0.00001 -0.00001 -0.00001 0.00309 D95 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 -0.00001 0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00418 0.00000 -0.00001 0.00001 -0.00000 0.00418 D101 -3.11099 0.00000 0.00003 -0.00001 0.00003 -3.11096 D102 0.02606 0.00000 0.00001 -0.00000 0.00001 0.02607 D103 0.00053 -0.00000 -0.00001 0.00000 -0.00001 0.00052 D104 3.13758 -0.00000 -0.00003 0.00001 -0.00002 3.13756 D105 -0.01948 0.00000 -0.00001 -0.00001 -0.00002 -0.01950 D106 3.10948 -0.00000 -0.00002 -0.00000 -0.00003 3.10945 D107 -3.13057 0.00000 0.00003 -0.00002 0.00002 -3.13056 D108 -0.00161 -0.00000 0.00002 -0.00001 0.00001 -0.00161 D109 3.14028 0.00000 -0.00001 0.00002 0.00001 3.14028 D110 0.00087 0.00000 0.00001 0.00000 0.00001 0.00088 D111 0.00324 0.00000 0.00001 0.00002 0.00003 0.00326 D112 -3.13617 0.00000 0.00003 -0.00000 0.00002 -3.13614 D113 -3.14062 -0.00000 0.00001 -0.00001 -0.00001 -3.14062 D114 0.00038 -0.00000 0.00002 -0.00002 0.00000 0.00038 D115 -0.00122 -0.00000 -0.00001 0.00001 -0.00000 -0.00122 D116 3.13977 -0.00000 0.00000 0.00000 0.00001 3.13978 D117 0.00016 -0.00000 0.00002 -0.00002 0.00000 0.00016 D118 3.14050 0.00000 0.00001 0.00000 0.00001 3.14051 D119 -3.14083 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D120 -0.00048 -0.00000 -0.00000 0.00001 0.00000 -0.00048 D121 3.13040 -0.00000 -0.00004 0.00002 -0.00001 3.13038 D122 0.00128 0.00000 -0.00002 0.00002 -0.00000 0.00127 D123 -0.00998 -0.00000 -0.00003 0.00001 -0.00003 -0.01001 D124 -3.13910 0.00000 -0.00002 -0.00000 -0.00002 -3.13911 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001584 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-6.974295D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962979 7.947682 6.665101 2 9 0 -2.011143 10.803173 2.889654 3 9 0 2.350999 9.529046 -0.056975 4 8 0 1.107099 8.410736 4.442738 5 7 0 1.133901 11.171142 5.057361 6 7 0 2.182951 10.901930 5.860144 7 7 0 2.700697 12.556824 4.412326 8 7 0 -0.483065 7.355898 6.490702 9 7 0 3.712650 4.224435 12.039073 10 6 0 3.095242 11.757002 5.438428 11 6 0 1.461156 12.153856 4.199160 12 6 0 -0.086838 10.393039 5.138046 13 6 0 -0.044919 9.172862 4.182908 14 6 0 -1.330195 8.308021 4.366230 15 6 0 -1.303518 7.079432 3.447091 16 6 0 -1.463268 7.860926 5.798861 17 6 0 -2.194650 7.256023 8.035931 18 6 0 -0.875982 7.013109 7.769709 19 6 0 2.938004 4.697787 11.320275 20 6 0 0.107454 6.424258 8.696798 21 6 0 -0.142688 6.372432 10.074364 22 6 0 0.779887 5.804112 10.938420 23 6 0 1.975682 5.285352 10.427521 24 6 0 2.242004 5.339202 9.055086 25 6 0 1.309789 5.906609 8.199101 26 6 0 0.061364 9.664411 2.744308 27 6 0 1.175632 9.352997 1.966130 28 6 0 1.266290 9.842202 0.672104 29 6 0 0.287182 10.640692 0.103525 30 6 0 -0.829356 10.957403 0.870867 31 6 0 -0.919858 10.467433 2.162887 32 1 0 4.075877 11.809940 5.889603 33 1 0 0.772969 12.538096 3.458598 34 1 0 0.973262 7.974752 5.303965 35 1 0 -2.195430 8.928308 4.118823 36 1 0 -2.751154 7.051537 8.938501 37 1 0 -1.056488 6.793538 10.479502 38 1 0 0.584923 5.767126 12.004114 39 1 0 3.170693 4.935875 8.667504 40 1 0 1.505149 5.945812 7.133766 41 1 0 1.965864 8.736123 2.373988 42 1 0 0.400596 11.002214 -0.911344 43 1 0 -1.628568 11.578202 0.483517 44 1 0 -0.935241 11.038098 4.903868 45 1 0 -0.171219 10.053083 6.171752 46 1 0 -0.415709 6.478855 3.655790 47 1 0 -2.191488 6.465377 3.611226 48 1 0 -1.282922 7.386047 2.398916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828439 0.000000 3 F 8.713517 5.416115 0.000000 4 O 4.660349 4.226022 4.800554 0.000000 5 N 5.455268 3.837402 5.507653 2.828131 0.000000 6 N 5.987999 5.140427 6.076623 3.061461 1.348125 7 N 7.641755 5.253119 5.409657 4.441906 2.188843 8 N 2.555503 5.214046 7.458321 2.799189 4.384647 9 N 9.343777 12.639363 13.278079 9.056397 10.180914 10 C 7.260695 5.786295 5.976383 4.017662 2.082140 11 C 6.583748 3.949179 5.078990 3.767709 1.345114 12 C 4.072328 2.987713 5.803255 2.416291 1.449882 13 C 4.022117 2.862946 4.883021 1.405522 2.479397 14 C 2.842646 2.978213 5.882757 2.440657 3.840169 15 C 3.723340 3.831151 5.624462 2.928269 5.027532 16 C 1.734079 4.173784 7.184850 2.957727 4.272312 17 C 1.716943 6.253008 9.556395 5.014573 5.939637 18 C 2.539516 6.282366 8.831779 4.117609 5.355904 19 C 8.188654 11.525848 12.374468 8.027373 9.186034 20 C 3.984491 7.575373 9.555195 4.800252 6.068938 21 C 4.696650 8.645383 10.900767 6.118158 7.058868 22 C 6.071671 9.877403 11.715043 7.006814 7.969768 23 C 6.755306 10.156798 11.316998 6.807355 8.011850 24 C 6.293492 9.271288 10.029772 5.656508 7.156900 25 C 4.977518 7.949539 9.075735 4.519071 6.133252 26 C 5.240843 2.369218 3.620488 2.355828 2.961552 27 C 6.417425 3.620973 2.346366 2.650686 3.586517 28 C 7.575747 4.072169 1.343955 4.036350 4.584113 29 C 7.801932 3.615413 2.349650 4.947094 5.053593 30 C 6.869055 2.344335 3.607735 4.795168 4.628908 31 C 5.549182 1.353445 4.062864 3.679168 3.618164 32 H 8.066222 6.860400 6.598445 4.739372 3.123446 33 H 6.731335 3.329405 4.889153 4.256205 2.134216 34 H 4.165023 4.768180 5.749232 0.974529 3.209911 35 H 2.834483 2.249430 6.202273 3.358497 4.122572 36 H 2.452813 7.156182 10.634313 6.078275 6.864987 37 H 4.417738 8.636801 11.406635 6.613544 7.304850 38 H 6.771077 10.731948 12.756996 8.027188 8.818285 39 H 7.120571 9.729345 9.893718 5.846514 7.487337 40 H 4.918465 7.346480 8.078477 3.670957 5.635012 41 H 6.582460 4.511673 2.585854 2.263422 3.717791 42 H 8.834383 4.505962 2.589255 5.990083 6.015955 43 H 7.292003 2.556663 4.508672 5.761262 5.358822 44 H 4.094427 2.295608 6.138940 3.359587 2.079088 45 H 3.531293 3.836681 6.740418 2.705714 2.048234 46 H 4.207374 4.672484 5.544634 2.582711 5.136463 47 H 3.481175 4.401099 6.593630 3.918739 5.940854 48 H 4.619347 3.528155 4.881518 3.307476 5.218746 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481025 6.442485 0.000000 9 N 9.225405 11.341077 7.628533 0.000000 10 C 1.319571 1.359510 5.768993 10.034405 0.000000 11 C 2.201630 1.320714 5.661409 11.375816 2.088903 12 C 2.435639 3.602636 3.348268 10.005597 3.475091 13 C 3.281189 4.363742 2.969721 10.016266 4.256140 14 C 4.615446 5.856838 2.477407 10.048806 5.712231 15 C 5.708746 6.853265 3.164355 10.350610 6.722662 16 C 4.748303 6.427484 1.301728 8.885632 6.007441 17 C 6.098367 8.074245 2.308080 7.753185 7.415443 18 C 5.303437 7.402529 1.381212 6.860009 6.611355 19 C 8.299068 10.466162 6.487992 1.157934 9.189851 20 C 5.692437 7.917700 2.466481 5.385858 6.926905 21 C 6.609432 8.853825 3.731715 4.830902 7.808308 22 C 7.331114 9.585329 4.877016 3.508265 8.428978 23 C 7.242226 9.464804 5.082434 2.596095 8.247830 24 C 6.415223 8.594166 4.250780 3.508516 7.415955 25 C 5.584476 7.778153 2.869389 4.832063 6.710906 26 C 3.967495 4.256104 4.434084 11.371803 4.565265 27 C 4.310131 4.309781 5.216457 11.584593 4.639073 28 C 5.373923 4.839004 6.564909 12.913248 5.452465 29 C 6.066370 5.297395 7.223516 13.977107 6.131276 30 C 5.828375 5.249891 6.683808 13.809110 6.074903 31 C 4.846227 4.746994 5.348122 12.568779 5.339774 32 H 2.099648 2.152046 6.401856 9.771787 1.080743 33 H 3.229940 2.150833 6.134040 12.303790 3.150046 34 H 3.215751 4.977393 1.977931 8.181125 4.338928 35 H 5.108581 6.101175 3.321216 10.943592 6.142807 36 H 6.974755 8.973134 3.350909 7.706285 8.280837 37 H 6.979350 9.172924 4.068857 5.637130 8.202760 38 H 8.165065 10.402487 5.836310 3.487663 9.235180 39 H 6.667137 8.741069 4.893355 3.488172 7.547211 40 H 5.161844 7.248521 2.520887 5.647853 6.258794 41 H 4.109881 4.392329 4.984937 10.808351 4.448820 42 H 7.002849 6.004061 8.298600 14.987372 6.939052 43 H 6.625189 5.927544 7.431440 14.701612 6.848175 44 H 3.264372 3.970918 4.034985 10.905964 4.128847 45 H 2.521856 4.196689 2.733822 9.136906 3.756444 46 H 5.583530 6.872121 2.968243 9.612762 6.585090 47 H 6.623923 7.853723 3.464552 10.531348 7.699967 48 H 6.029412 6.830811 4.169340 11.308589 6.892910 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339888 1.550121 0.000000 14 C 4.754998 2.547339 1.559966 0.000000 15 C 5.827419 3.914030 2.551068 1.534588 0.000000 16 C 5.435122 2.956829 2.518769 1.506663 2.483360 17 C 7.216266 4.762507 4.810551 3.914165 4.677901 18 C 6.681191 4.355723 4.268529 3.669711 4.344216 19 C 10.415581 8.933394 8.936785 8.922447 9.254716 20 C 7.408748 5.334200 5.287083 4.936519 5.475356 21 C 8.397333 6.366760 6.523896 6.143246 6.765214 22 C 9.284449 7.446731 7.593795 7.342730 7.879532 23 C 9.286202 7.636818 7.628286 7.536882 7.918224 24 C 8.404121 6.804996 6.607956 6.599989 6.859208 25 C 7.419605 5.607912 5.351023 5.237098 5.548558 26 C 3.205206 2.506560 1.523971 2.531178 3.006480 27 C 3.593432 3.568832 2.536986 3.623758 3.675395 28 C 4.221593 4.698831 3.806971 4.768859 4.683734 29 C 4.521295 5.054466 4.348124 5.121320 5.137347 30 C 4.213725 4.367912 3.843116 4.414479 4.679788 31 C 3.558041 3.090473 2.553804 3.112259 3.643477 32 H 3.132514 4.461014 5.181500 6.618891 7.568452 33 H 1.081515 2.856761 3.538131 4.810471 5.840287 34 H 4.350120 2.645648 1.931043 2.509249 3.071369 35 H 4.876601 2.762320 2.165320 1.092977 2.159879 36 H 8.138708 5.719063 5.868509 4.950105 5.679086 37 H 8.632163 6.513661 6.806729 6.304020 7.042554 38 H 10.123014 8.306216 8.553771 8.274122 8.860644 39 H 8.659553 7.269746 6.957285 7.080277 7.201813 40 H 6.866852 5.127880 4.639410 4.612859 4.771298 41 H 3.907285 3.820859 2.739740 3.875088 3.819036 42 H 5.344934 6.099492 5.431060 6.173095 6.106405 43 H 4.866598 5.044421 4.688187 5.085132 5.396977 44 H 2.735735 1.091205 2.188964 2.810403 4.234249 45 H 3.311950 1.091439 2.178587 2.765570 4.189091 46 H 6.001959 4.198342 2.770020 2.164916 1.091995 47 H 6.785740 4.710335 3.502150 2.169607 1.092014 48 H 5.788164 4.239746 2.812114 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430084 0.000000 18 C 2.224397 1.367029 0.000000 19 C 7.737096 6.608754 5.702080 0.000000 20 C 3.595723 2.535402 1.474240 4.227925 0.000000 21 C 4.715874 3.024317 2.501923 3.721209 1.401051 22 C 5.973047 4.402313 3.774162 2.455044 2.421077 23 C 6.315413 5.195663 4.263929 1.438161 2.789764 24 C 5.539958 4.939310 3.765102 2.454977 2.421161 25 C 4.155762 3.758808 2.487230 3.722104 1.400455 26 C 3.861005 6.236282 5.758705 10.319381 6.777378 27 C 4.886706 7.252488 6.585265 10.596082 7.417574 28 C 6.136741 8.537703 7.935307 11.943332 8.798918 29 C 6.574803 8.974327 8.560531 12.967670 9.573660 30 C 5.854498 8.179387 7.946927 12.750134 9.092426 31 C 4.506604 6.814021 6.585646 11.490416 7.752072 32 H 6.803314 8.041418 7.145999 9.020515 7.254950 33 H 5.688015 7.593355 7.199320 11.312109 8.078408 34 H 2.488887 4.244512 3.228677 7.127040 3.829487 35 H 2.120824 4.259140 4.328730 9.803590 5.703631 36 H 3.488711 1.079882 2.209938 6.601478 2.936586 37 H 4.818007 2.735023 2.724660 4.588577 2.160824 38 H 6.861796 5.068464 4.649398 2.673595 3.405604 39 H 6.185356 5.879531 4.636433 2.673579 3.405815 40 H 3.776392 4.027291 2.685765 4.597553 2.150706 41 H 4.924903 7.180402 6.337086 9.863532 6.984006 42 H 7.639931 10.041065 9.638635 13.992739 10.647066 43 H 6.488324 8.720128 8.631052 13.624574 9.850629 44 H 3.342791 5.069518 4.941366 9.816916 6.063089 45 H 2.571769 3.923389 3.505938 8.053183 4.429660 46 H 2.756856 4.791060 4.173920 8.553591 5.068377 47 H 2.695108 4.494791 4.395856 9.426850 5.581207 48 H 3.437683 5.711751 5.399084 10.229057 6.520852 21 22 23 24 25 21 C 0.000000 22 C 1.385902 0.000000 23 C 2.407063 1.400020 0.000000 24 C 2.791638 2.429171 1.399072 0.000000 25 C 2.417290 2.791983 2.407327 1.386969 0.000000 26 C 8.037940 9.086344 9.048344 7.955409 6.740505 27 C 8.738718 9.656769 9.422364 8.215899 7.123589 28 C 10.120623 11.042645 10.790564 9.565742 8.493908 29 C 10.854513 11.875614 11.752259 10.585725 9.433749 30 C 10.305233 11.423734 11.461676 10.391288 9.153659 31 C 8.942286 10.081947 10.175572 9.154153 7.887225 32 H 8.054502 8.510234 8.220326 7.433292 6.916238 33 H 9.089675 10.064508 10.129891 9.235953 8.169283 34 H 5.154559 6.041205 5.872694 4.756757 3.573833 35 H 6.798141 8.069697 8.394580 7.545806 6.169757 36 H 2.924972 4.245467 5.261137 5.279897 4.283554 37 H 1.084665 2.135847 3.386943 3.876094 3.403842 38 H 2.149360 1.084012 2.156840 3.409662 3.875952 39 H 3.875751 3.409817 2.155886 1.084139 2.150509 40 H 3.397718 3.875755 3.392112 2.145321 1.083809 41 H 8.326392 9.129771 8.761695 7.500159 6.509111 42 H 11.933810 12.945309 12.795830 11.609919 10.478170 43 H 11.013274 12.183832 12.307468 11.286197 10.016544 44 H 7.009322 8.170195 8.489893 7.733363 6.498531 45 H 5.364549 6.455965 6.741810 6.029754 4.847348 46 H 6.425259 7.410899 7.280077 6.124919 4.893514 47 H 6.780735 7.934363 8.075867 7.110537 5.798255 48 H 7.825602 8.926412 8.915712 7.805080 6.523269 26 27 28 29 30 26 C 0.000000 27 C 1.394321 0.000000 28 C 2.403640 1.386378 0.000000 29 C 2.824509 2.432448 1.385468 0.000000 30 C 2.444379 2.791719 2.382208 1.391322 0.000000 31 C 1.394880 2.381546 2.718932 2.393311 1.384766 32 H 5.532856 5.462749 6.244043 7.014275 7.069359 33 H 3.045432 3.540403 3.908422 3.884926 3.429634 34 H 3.199742 3.616857 5.002737 5.884091 5.638971 35 H 2.743038 4.022251 4.969767 5.021776 4.066030 36 H 7.287346 8.326484 9.605259 10.008513 9.167105 37 H 8.326148 9.165735 10.529706 11.147509 10.474504 38 H 10.060167 10.675604 12.061715 12.863293 12.364803 39 H 8.192144 8.270407 9.572106 10.686501 10.632344 40 H 5.931259 6.198544 7.549304 8.541056 8.354033 41 H 2.150808 1.082288 2.146910 3.405930 3.873850 42 H 3.907504 3.405944 2.145312 1.083291 2.165887 43 H 3.410226 3.874689 3.380749 2.166429 1.083592 44 H 2.746624 3.990696 4.917798 4.969462 4.035198 45 H 3.457244 4.471172 5.688324 6.113820 5.417593 46 H 3.347562 3.694321 4.800376 5.516660 5.290018 47 H 4.007582 4.730982 5.656644 5.990078 5.435372 48 H 2.667835 3.178157 3.938661 4.280976 3.910912 31 32 33 34 35 31 C 0.000000 32 H 6.375587 0.000000 33 H 2.971898 4.165237 0.000000 34 H 4.434381 4.967681 4.926419 0.000000 35 H 2.796725 7.125220 4.719943 3.514889 0.000000 36 H 7.805827 8.862649 8.517695 5.285211 5.201961 37 H 9.092978 8.518958 9.254186 5.683427 6.805342 38 H 11.009405 9.278449 10.904460 7.065155 8.938750 39 H 9.467881 7.469194 9.522371 5.037546 8.088591 40 H 7.143903 6.522621 7.582952 2.783464 5.628451 41 H 3.371852 5.124456 4.129694 3.185861 4.516387 42 H 3.388287 7.772580 4.646933 6.937113 6.028517 43 H 2.134564 7.862580 3.942066 6.556759 4.534172 44 H 2.799799 5.165144 2.693842 3.631329 2.579842 45 H 4.099163 4.604778 3.798419 2.526331 3.094684 46 H 4.288552 7.320160 6.177884 2.623629 3.062945 47 H 4.441979 8.546065 6.759380 3.893485 2.514697 48 H 3.111665 7.776403 5.647408 3.725084 2.483812 36 37 38 39 40 36 H 0.000000 37 H 2.305025 0.000000 38 H 4.709258 2.464182 0.000000 39 H 6.294262 4.960172 4.302342 0.000000 40 H 4.753506 4.298206 4.959741 2.479185 0.000000 41 H 8.257174 8.866093 10.171591 7.449955 5.536567 42 H 11.070720 12.230594 13.937331 11.671685 9.566140 43 H 9.655965 11.096846 13.091688 11.581496 9.261199 44 H 5.955541 7.008472 8.972599 8.262007 6.071188 45 H 4.829104 5.474034 7.277199 6.601740 4.539313 46 H 5.804249 6.860953 8.438147 6.352978 4.008759 47 H 5.388569 6.969156 8.867727 7.527171 5.132579 48 H 6.710722 8.105444 9.918144 8.070516 5.680354 41 42 43 44 45 41 H 0.000000 42 H 4.287032 0.000000 43 H 4.956938 2.528815 0.000000 44 H 4.485063 5.966778 4.506875 0.000000 45 H 4.552418 7.169245 6.066784 1.778064 0.000000 46 H 3.522807 6.479649 6.126801 4.755451 4.377779 47 H 4.895980 6.910531 6.020002 4.915167 4.848651 48 H 3.518229 5.183504 4.621946 4.442200 4.752184 46 47 48 46 H 0.000000 47 H 1.776390 0.000000 48 H 1.776173 1.772801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358889 0.0722468 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8880828322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000289 -0.000037 0.000073 Rot= 1.000000 0.000002 -0.000005 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3120 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3297 1978. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000004189 0.000000981 2 9 -0.000003612 -0.000000504 -0.000000081 3 9 -0.000002928 0.000003946 0.000003977 4 8 -0.000002939 0.000004111 -0.000002631 5 7 -0.000003809 -0.000004775 0.000002682 6 7 -0.000002904 0.000000692 0.000002453 7 7 -0.000006200 -0.000000441 -0.000000107 8 7 0.000001132 -0.000001308 -0.000002152 9 7 0.000003725 -0.000000020 0.000001873 10 6 -0.000002864 0.000004024 0.000001630 11 6 -0.000000212 0.000006077 -0.000001455 12 6 0.000002818 0.000009153 0.000002521 13 6 0.000003571 -0.000011023 0.000004880 14 6 0.000002766 0.000003743 -0.000000396 15 6 -0.000001920 -0.000001793 -0.000002231 16 6 0.000000993 -0.000004610 -0.000001895 17 6 0.000001690 -0.000001312 0.000001046 18 6 -0.000001072 -0.000002746 0.000000086 19 6 -0.000004145 0.000003382 -0.000003541 20 6 -0.000000938 0.000001071 -0.000003121 21 6 -0.000000151 -0.000003218 0.000002536 22 6 -0.000004356 0.000001654 0.000000490 23 6 0.000006816 -0.000002656 0.000001152 24 6 0.000000060 0.000001492 -0.000002077 25 6 0.000004470 0.000000599 -0.000000972 26 6 0.000002680 0.000000153 -0.000001909 27 6 -0.000002560 0.000001295 0.000003082 28 6 0.000007075 0.000000840 -0.000007790 29 6 -0.000001311 0.000000966 0.000003022 30 6 -0.000001259 0.000000334 0.000001516 31 6 0.000001638 -0.000000582 -0.000005087 32 1 -0.000003229 0.000002028 0.000002778 33 1 -0.000002568 0.000000999 0.000001083 34 1 -0.000002418 0.000002018 -0.000002114 35 1 0.000002137 -0.000001505 -0.000001377 36 1 -0.000001222 -0.000002528 -0.000001400 37 1 0.000000479 -0.000003054 -0.000000526 38 1 -0.000000261 -0.000001236 -0.000000343 39 1 0.000002502 0.000001437 -0.000000245 40 1 0.000002287 -0.000000082 0.000000440 41 1 0.000000783 0.000001697 0.000001695 42 1 0.000000919 0.000001448 0.000000161 43 1 -0.000001039 -0.000000446 0.000000627 44 1 -0.000001001 -0.000002293 0.000003210 45 1 -0.000002471 -0.000001263 -0.000000509 46 1 0.000004218 -0.000000103 0.000000228 47 1 0.000003872 -0.000001079 -0.000001176 48 1 0.000001969 -0.000000390 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011023 RMS 0.000002825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008649 RMS 0.000001448 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= -7.64D-09 DEPred=-6.97D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.05D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00295 0.00339 0.00479 0.00728 Eigenvalues --- 0.00977 0.01127 0.01259 0.01519 0.01645 Eigenvalues --- 0.01771 0.01795 0.01875 0.02093 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02200 Eigenvalues --- 0.02209 0.02212 0.02215 0.02219 0.02233 Eigenvalues --- 0.02243 0.02262 0.02268 0.02272 0.02348 Eigenvalues --- 0.02387 0.02482 0.02509 0.02665 0.03266 Eigenvalues --- 0.04440 0.04771 0.04928 0.05068 0.05489 Eigenvalues --- 0.05569 0.05661 0.05889 0.06277 0.06752 Eigenvalues --- 0.07109 0.08371 0.08501 0.09432 0.12771 Eigenvalues --- 0.15349 0.15614 0.15965 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16015 Eigenvalues --- 0.16024 0.16157 0.16159 0.16767 0.17569 Eigenvalues --- 0.18611 0.19523 0.20750 0.21999 0.22380 Eigenvalues --- 0.22681 0.22955 0.23484 0.23723 0.23931 Eigenvalues --- 0.24344 0.24606 0.24743 0.24842 0.24991 Eigenvalues --- 0.25032 0.25180 0.25394 0.25877 0.25976 Eigenvalues --- 0.27319 0.28961 0.29438 0.29667 0.30648 Eigenvalues --- 0.31483 0.33095 0.34421 0.34524 0.34590 Eigenvalues --- 0.34603 0.34664 0.35056 0.35074 0.35376 Eigenvalues --- 0.35434 0.35495 0.35543 0.35555 0.35581 Eigenvalues --- 0.35637 0.35782 0.35834 0.36096 0.36470 Eigenvalues --- 0.38674 0.39839 0.40643 0.41953 0.42566 Eigenvalues --- 0.43150 0.43466 0.45779 0.45900 0.46687 Eigenvalues --- 0.46773 0.46985 0.47168 0.47325 0.47686 Eigenvalues --- 0.48059 0.48198 0.50352 0.50702 0.52793 Eigenvalues --- 0.53636 0.53803 0.54775 0.56328 0.60257 Eigenvalues --- 0.64868 0.68924 1.30824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.69884466D-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: 1.56257 -0.56257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022993 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 3.27693 0.00000 -0.00000 0.00000 -0.00000 3.27693 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55764 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53971 -0.00001 0.00000 -0.00001 -0.00000 2.53970 R5 2.65605 -0.00001 0.00001 -0.00002 -0.00001 2.65604 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00001 -0.00001 0.00001 2.54760 R8 2.54190 0.00000 -0.00000 0.00001 0.00000 2.54190 R9 2.73988 -0.00001 -0.00000 -0.00001 -0.00002 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00001 0.00000 -0.00001 2.56910 R12 2.49579 -0.00000 0.00000 -0.00001 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00001 0.00000 -0.00000 2.45990 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18818 0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92930 0.00001 -0.00002 0.00002 0.00000 2.92931 R19 2.06208 -0.00000 0.00001 -0.00001 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94791 -0.00000 -0.00002 -0.00001 -0.00002 2.94789 R22 2.87989 0.00000 0.00001 0.00000 0.00001 2.87990 R23 2.89995 0.00000 0.00001 -0.00001 0.00000 2.89995 R24 2.84718 0.00000 0.00000 0.00001 0.00001 2.84719 R25 2.06543 -0.00000 0.00001 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00001 2.06358 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71773 -0.00000 0.00000 -0.00001 -0.00000 2.71773 R33 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64648 0.00000 0.00000 -0.00000 0.00000 2.64648 R35 2.61898 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64566 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00001 2.63488 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61988 0.00000 0.00000 0.00000 0.00001 2.61988 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00001 0.00000 0.00001 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00001 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56246 0.00000 -0.00000 0.00001 0.00000 1.56247 A2 1.86857 -0.00001 0.00000 -0.00003 -0.00002 1.86855 A3 1.91399 0.00000 -0.00001 0.00001 -0.00000 1.91399 A4 2.11165 -0.00000 0.00001 -0.00001 0.00000 2.11165 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25547 A6 1.79084 -0.00000 0.00001 -0.00001 -0.00000 1.79084 A7 1.78717 0.00000 0.00001 -0.00000 0.00001 1.78718 A8 1.95436 0.00000 0.00001 0.00000 0.00001 1.95437 A9 2.00622 0.00000 -0.00001 0.00001 -0.00000 2.00622 A10 2.12426 -0.00000 0.00001 -0.00001 -0.00001 2.12426 A11 2.15268 0.00000 0.00000 0.00000 0.00001 2.15269 A12 1.92652 -0.00000 0.00000 -0.00001 -0.00000 1.92652 A13 2.14317 0.00000 0.00002 -0.00000 0.00002 2.14319 A14 2.21346 0.00000 -0.00003 0.00001 -0.00002 2.21344 A15 1.94484 -0.00000 0.00002 -0.00001 0.00001 1.94485 A16 1.90226 0.00000 0.00001 -0.00001 0.00000 1.90226 A17 1.85976 0.00000 -0.00000 0.00001 0.00000 1.85976 A18 1.93276 0.00000 -0.00002 0.00002 -0.00000 1.93276 A19 1.91823 -0.00000 -0.00000 -0.00000 -0.00000 1.91823 A20 1.90421 -0.00000 0.00000 -0.00001 -0.00001 1.90420 A21 1.91249 0.00000 -0.00000 0.00001 0.00000 1.91249 A22 1.93154 -0.00000 0.00001 -0.00001 0.00000 1.93154 A23 1.86737 -0.00000 -0.00000 -0.00003 -0.00003 1.86734 A24 1.91952 -0.00000 -0.00002 0.00002 -0.00000 1.91952 A25 1.90673 0.00000 0.00001 0.00001 0.00002 1.90675 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93814 -0.00000 0.00001 -0.00002 -0.00000 1.93814 A28 1.92733 0.00000 0.00001 0.00001 0.00002 1.92735 A29 1.88704 -0.00000 -0.00000 -0.00001 -0.00001 1.88703 A30 1.91079 -0.00000 -0.00002 -0.00000 -0.00002 1.91076 A31 1.90979 0.00000 0.00001 0.00000 0.00001 1.90980 A32 1.88991 0.00000 -0.00000 0.00001 0.00001 1.88992 A33 1.91769 -0.00000 -0.00002 -0.00001 -0.00002 1.91767 A34 1.92413 0.00000 0.00001 -0.00000 0.00001 1.92414 A35 1.92874 0.00000 0.00002 -0.00001 0.00001 1.92875 A36 1.89981 0.00000 -0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 -0.00001 0.00001 -0.00001 1.89911 A38 1.89380 0.00000 -0.00000 0.00001 0.00001 1.89380 A39 1.98793 -0.00000 0.00000 -0.00001 -0.00001 1.98793 A40 2.13712 0.00000 0.00000 0.00001 0.00001 2.13713 A41 2.15794 -0.00000 -0.00001 0.00000 -0.00001 2.15793 A42 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A43 2.10946 -0.00000 -0.00001 -0.00001 -0.00001 2.10944 A44 2.24750 0.00000 0.00001 0.00001 0.00001 2.24752 A45 1.99396 0.00000 -0.00001 0.00000 -0.00001 1.99395 A46 2.08483 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20432 -0.00000 0.00001 0.00000 0.00001 2.20433 A48 2.11063 -0.00000 -0.00000 0.00000 -0.00000 2.11063 A49 2.09078 0.00000 0.00001 0.00000 0.00001 2.09079 A50 2.08178 -0.00000 -0.00001 -0.00000 -0.00001 2.08177 A51 2.10520 0.00000 0.00000 0.00000 0.00001 2.10521 A52 2.09822 0.00000 0.00001 -0.00000 0.00000 2.09822 A53 2.07962 -0.00000 -0.00001 -0.00000 -0.00001 2.07961 A54 2.08634 -0.00000 0.00000 -0.00000 0.00000 2.08635 A55 2.10272 -0.00000 -0.00000 0.00000 0.00000 2.10272 A56 2.09408 0.00000 -0.00000 -0.00000 -0.00000 2.09408 A57 2.09022 -0.00000 0.00001 0.00000 0.00001 2.09023 A58 2.09127 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10169 0.00000 -0.00001 -0.00000 -0.00001 2.10168 A60 2.08658 0.00000 0.00001 0.00000 0.00001 2.08659 A61 2.09375 0.00000 -0.00001 -0.00000 -0.00001 2.09374 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A63 2.10473 -0.00000 -0.00000 0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00001 0.00000 0.00001 2.08371 A65 2.09473 -0.00000 -0.00001 -0.00000 -0.00001 2.09472 A66 2.10660 -0.00000 -0.00000 -0.00001 -0.00002 2.10659 A67 2.12952 0.00000 0.00000 0.00002 0.00002 2.12953 A68 2.04666 -0.00000 0.00000 -0.00000 0.00000 2.04666 A69 2.08791 0.00000 -0.00001 0.00001 0.00000 2.08791 A70 2.09494 -0.00000 0.00000 -0.00001 -0.00001 2.09494 A71 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A72 2.06793 0.00000 -0.00000 0.00000 0.00000 2.06793 A73 2.07378 0.00000 -0.00001 0.00001 -0.00000 2.07378 A74 2.14148 -0.00000 0.00001 -0.00001 0.00000 2.14148 A75 2.06233 0.00000 -0.00001 0.00001 -0.00000 2.06233 A76 2.09765 -0.00000 0.00001 -0.00001 -0.00000 2.09765 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 0.00000 2.07886 A79 2.12369 0.00000 0.00000 0.00000 0.00001 2.12370 A80 2.08063 -0.00000 -0.00001 -0.00000 -0.00001 2.08062 A81 2.07850 0.00000 0.00000 0.00000 0.00001 2.07851 A82 2.05549 -0.00000 -0.00000 -0.00000 -0.00001 2.05548 A83 2.14913 0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14155 0.00000 0.00000 0.00000 0.00001 3.14156 A85 3.14193 -0.00000 0.00002 -0.00001 0.00001 3.14194 D1 -0.00028 0.00000 0.00002 -0.00003 -0.00001 -0.00029 D2 3.12091 0.00000 -0.00004 0.00005 0.00001 3.12093 D3 0.00719 -0.00000 -0.00002 0.00002 0.00000 0.00719 D4 -3.11259 -0.00000 -0.00002 -0.00001 -0.00002 -3.11261 D5 1.23783 0.00000 0.00004 0.00006 0.00011 1.23794 D6 -0.88191 0.00000 0.00006 0.00005 0.00011 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0.00000 0.00001 0.00001 -0.01133 D80 3.11194 0.00000 0.00000 0.00001 0.00002 3.11196 D81 -3.13255 0.00000 -0.00000 0.00000 0.00000 -3.13255 D82 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D83 0.00791 -0.00000 -0.00000 -0.00000 -0.00000 0.00791 D84 -3.14155 -0.00000 -0.00000 -0.00001 -0.00001 -3.14156 D85 0.00696 -0.00000 -0.00000 -0.00000 -0.00001 0.00695 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 -0.00001 -0.00001 -0.00002 -3.11653 D88 0.01585 -0.00000 0.00000 -0.00001 -0.00001 0.01584 D89 3.13867 0.00000 0.00001 0.00000 0.00001 3.13868 D90 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D92 -3.13149 -0.00000 -0.00000 -0.00000 -0.00001 -3.13150 D93 3.14115 -0.00000 -0.00000 -0.00000 -0.00001 3.14115 D94 0.00309 -0.00000 -0.00000 -0.00000 -0.00001 0.00308 D95 -0.00429 -0.00000 -0.00000 0.00000 0.00000 -0.00429 D96 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 0.00000 -0.00000 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-0.00000 -0.00001 -0.00001 -0.00123 D116 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14051 0.00000 0.00001 0.00000 0.00001 3.14052 D119 -3.14083 0.00000 -0.00000 0.00001 0.00000 -3.14083 D120 -0.00048 0.00000 0.00000 0.00000 0.00001 -0.00047 D121 3.13038 0.00000 -0.00001 0.00002 0.00001 3.13039 D122 0.00127 0.00000 -0.00000 0.00001 0.00001 0.00128 D123 -0.01001 0.00000 -0.00001 0.00002 0.00000 -0.01000 D124 -3.13911 0.00000 -0.00001 0.00001 0.00000 -3.13911 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001390 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-2.647931D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963003 7.947775 6.665208 2 9 0 -2.011108 10.803267 2.889584 3 9 0 2.351036 9.528808 -0.056902 4 8 0 1.107049 8.410752 4.442779 5 7 0 1.133898 11.171216 5.057320 6 7 0 2.182979 10.902062 5.860090 7 7 0 2.700708 12.556775 4.412063 8 7 0 -0.483115 7.355929 6.490750 9 7 0 3.712691 4.224338 12.038992 10 6 0 3.095271 11.757073 5.438248 11 6 0 1.461143 12.153832 4.199002 12 6 0 -0.086817 10.393101 5.138079 13 6 0 -0.044946 9.172907 4.182958 14 6 0 -1.330239 8.308117 4.366306 15 6 0 -1.303618 7.079525 3.447166 16 6 0 -1.463315 7.860990 5.798932 17 6 0 -2.194667 7.256069 8.036011 18 6 0 -0.876009 7.013120 7.769758 19 6 0 2.938036 4.697718 11.320222 20 6 0 0.107443 6.424247 8.696815 21 6 0 -0.142856 6.372019 10.074338 22 6 0 0.779731 5.803687 10.938370 23 6 0 1.975703 5.285306 10.427496 24 6 0 2.242176 5.339556 9.055107 25 6 0 1.309952 5.906975 8.199143 26 6 0 0.061363 9.664402 2.744335 27 6 0 1.175625 9.352898 1.966191 28 6 0 1.266331 9.842047 0.672143 29 6 0 0.287279 10.640567 0.103517 30 6 0 -0.829260 10.957363 0.870828 31 6 0 -0.919815 10.467447 2.162862 32 1 0 4.075923 11.810034 5.889382 33 1 0 0.772948 12.538030 3.458424 34 1 0 0.973150 7.974715 5.303968 35 1 0 -2.195451 8.928443 4.118913 36 1 0 -2.751167 7.051609 8.938589 37 1 0 -1.056799 6.792813 10.479475 38 1 0 0.584638 5.766390 12.004030 39 1 0 3.171002 4.936522 8.667543 40 1 0 1.505446 5.946475 7.133845 41 1 0 1.965819 8.736009 2.374098 42 1 0 0.400734 11.002046 -0.911363 43 1 0 -1.628439 11.578183 0.483444 44 1 0 -0.935245 11.038144 4.903943 45 1 0 -0.171142 10.053158 6.171795 46 1 0 -0.415770 6.478980 3.655805 47 1 0 -2.191554 6.465443 3.611376 48 1 0 -1.283104 7.386127 2.398985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828590 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660350 4.226043 4.800487 0.000000 5 N 5.455316 3.837386 5.507648 2.828170 0.000000 6 N 5.988085 5.140431 6.076583 3.061540 1.348130 7 N 7.641804 5.252994 5.409483 4.441870 2.188841 8 N 2.555496 5.214143 7.458254 2.799188 4.384731 9 N 9.343790 12.639456 13.277882 9.056372 10.181013 10 C 7.260775 5.786237 5.976264 4.017692 2.082142 11 C 6.583780 3.949066 5.078915 3.767686 1.345115 12 C 4.072369 2.987785 5.803271 2.416292 1.449872 13 C 4.022135 2.862984 4.883012 1.405518 2.479399 14 C 2.842660 2.978265 5.882741 2.440646 3.840157 15 C 3.723334 3.831147 5.624408 2.928263 5.027526 16 C 1.734079 4.173892 7.184823 2.957728 4.272365 17 C 1.716944 6.253160 9.556359 5.014572 5.939724 18 C 2.539518 6.282497 8.831711 4.117607 5.356008 19 C 8.188668 11.525945 12.374286 8.027351 9.186133 20 C 3.984495 7.575487 9.555081 4.800233 6.069040 21 C 4.696637 8.645635 10.900772 6.118264 7.059240 22 C 6.071662 9.877628 11.715012 7.006898 7.970103 23 C 6.755321 10.156903 11.316836 6.807335 8.011952 24 C 6.293513 9.271259 10.029476 5.656353 7.156734 25 C 4.977546 7.949499 9.075451 4.518888 6.133049 26 C 5.240882 2.369229 3.620486 2.355803 2.961540 27 C 6.417427 3.620979 2.346367 2.650628 3.586516 28 C 7.575775 4.072173 1.343953 4.036294 4.584103 29 C 7.802004 3.615415 2.349646 4.947049 5.053565 30 C 6.869157 2.344331 3.607732 4.795138 4.628870 31 C 5.549278 1.353448 4.062863 3.679157 3.618137 32 H 8.066315 6.860344 6.598297 4.739409 3.123448 33 H 6.731362 3.329256 4.889099 4.256172 2.134229 34 H 4.164973 4.768202 5.749148 0.974528 3.210031 35 H 2.834514 2.249488 6.202290 3.358481 4.122524 36 H 2.452805 7.156332 10.634277 6.078274 6.865067 37 H 4.417712 8.637181 11.406763 6.613748 7.305432 38 H 6.771057 10.732248 12.757038 8.027333 8.818765 39 H 7.120604 9.729222 9.893299 5.846264 7.486982 40 H 4.918522 7.346314 8.078054 3.670588 5.634529 41 H 6.582418 4.511677 2.585862 2.263342 3.717796 42 H 8.834462 4.505962 2.589249 5.990035 6.015922 43 H 7.292128 2.556646 4.508673 5.761237 5.358775 44 H 4.094416 2.295712 6.139032 3.359587 2.079083 45 H 3.531371 3.836801 6.740400 2.705691 2.048228 46 H 4.207406 4.672436 5.544444 2.582643 5.136419 47 H 3.481140 4.401166 6.593602 3.918704 5.940849 48 H 4.619326 3.528105 4.881539 3.307534 5.218768 6 7 8 9 10 6 N 0.000000 7 N 2.258960 0.000000 8 N 4.481166 6.442551 0.000000 9 N 9.225554 11.341237 7.628541 0.000000 10 C 1.319571 1.359507 5.769113 10.034596 0.000000 11 C 2.201633 1.320712 5.661459 11.375930 2.088905 12 C 2.435634 3.602621 3.348310 10.005623 3.475083 13 C 3.281219 4.363676 2.969731 10.016259 4.256128 14 C 4.615479 5.856768 2.477406 10.048806 5.712223 15 C 5.708796 6.853169 3.164337 10.350600 6.722655 16 C 4.748402 6.427511 1.301726 8.885641 6.007517 17 C 6.098499 8.074354 2.308076 7.753201 7.415581 18 C 5.303595 7.402644 1.381213 6.860017 6.611512 19 C 8.299220 10.466316 6.488002 1.157933 9.190040 20 C 5.692600 7.917830 2.466479 5.385867 6.927078 21 C 6.609893 8.854289 3.731750 4.830904 7.808815 22 C 7.331539 9.585772 4.877044 3.508271 8.429464 23 C 7.242384 9.464953 5.082444 2.596093 8.248018 24 C 6.415070 8.593973 4.250754 3.508517 7.415792 25 C 5.584286 7.777919 2.869350 4.832065 6.710705 26 C 3.967492 4.255971 4.434087 11.371769 4.565199 27 C 4.310118 4.309640 5.216410 11.584479 4.638995 28 C 5.373887 4.838821 6.564870 12.913116 5.452348 29 C 6.066316 5.297175 7.223510 13.977017 6.131131 30 C 5.828325 5.249680 6.683835 13.809085 6.074768 31 C 4.846206 4.746829 5.348165 12.568789 5.339682 32 H 2.099645 2.152048 6.401994 9.772022 1.080743 33 H 3.229950 2.150823 6.134073 12.303890 3.150045 34 H 3.215948 4.977473 1.977891 8.181134 4.339085 35 H 5.108573 6.101074 3.321220 10.943601 6.142762 36 H 6.974880 8.973252 3.350909 7.706323 8.280979 37 H 6.980030 9.173637 4.068924 5.637126 8.203507 38 H 8.165649 10.403126 5.836351 3.487673 9.235856 39 H 6.666757 8.740626 4.893315 3.488166 7.546787 40 H 5.161332 7.247952 2.520815 5.647845 6.258245 41 H 4.109877 4.392223 4.984848 10.808187 4.448765 42 H 7.002782 6.003826 8.298591 14.987263 6.938887 43 H 6.625132 5.927328 7.431481 14.701612 6.848031 44 H 3.264361 3.970937 4.034982 10.905970 4.128849 45 H 2.521842 4.196699 2.733880 9.136919 3.756444 46 H 5.583550 6.871969 2.968246 9.612774 6.585042 47 H 6.623960 7.853640 3.464466 10.531257 7.699956 48 H 6.029492 6.830728 4.169345 11.308608 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.525514 0.000000 13 C 3.339832 1.550123 0.000000 14 C 4.754927 2.547330 1.559954 0.000000 15 C 5.827328 3.914023 2.551057 1.534590 0.000000 16 C 5.435138 2.956867 2.518783 1.506668 2.483343 17 C 7.216347 4.762564 4.810570 3.914176 4.677888 18 C 6.681281 4.355782 4.268546 3.669718 4.344199 19 C 10.415692 8.933421 8.936780 8.922449 9.254710 20 C 7.408845 5.334243 5.287084 4.936517 5.475336 21 C 8.397723 6.367016 6.524026 6.143287 6.765157 22 C 9.284813 7.446946 7.593900 7.342763 7.879482 23 C 9.286311 7.636851 7.628285 7.536887 7.918219 24 C 8.403936 6.804825 6.607825 6.599952 6.859239 25 C 7.419382 5.607710 5.350870 5.237054 5.548596 26 C 3.205106 2.506586 1.523977 2.531176 3.006448 27 C 3.593354 3.568845 2.536976 3.623738 3.675344 28 C 4.221497 4.698857 3.806970 4.768853 4.683686 29 C 4.521164 5.054504 4.348131 5.121334 5.137311 30 C 4.213576 4.367956 3.843128 4.414504 4.679760 31 C 3.557909 3.090523 2.553824 3.112286 3.643454 32 H 3.132516 4.461004 5.181495 6.618895 7.568461 33 H 1.081515 2.856773 3.538071 4.810385 5.840164 34 H 4.350185 2.645684 1.931023 2.509177 3.071279 35 H 4.876498 2.762293 2.165303 1.092977 2.159886 36 H 8.138792 5.719110 5.868523 4.950114 5.679077 37 H 8.632781 6.514096 6.806968 6.304106 7.042478 38 H 10.123544 8.306539 8.553940 8.274174 8.860573 39 H 8.659159 7.269440 6.957067 7.080216 7.201876 40 H 6.866335 5.127462 4.639107 4.612780 4.771399 41 H 3.907236 3.820845 2.739714 3.875046 3.818983 42 H 5.344801 6.099530 5.431066 6.173112 6.106370 43 H 4.866442 5.044467 4.688199 5.085162 5.396950 44 H 2.735759 1.091206 2.188963 2.810360 4.234213 45 H 3.311963 1.091440 2.178586 2.765585 4.189104 46 H 6.001818 4.198296 2.769954 2.164904 1.091998 47 H 6.785667 4.710334 3.502142 2.169616 1.092013 48 H 5.788088 4.239768 2.812148 2.173164 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224403 1.367031 0.000000 19 C 7.737107 6.608770 5.702089 0.000000 20 C 3.595725 2.535409 1.474240 4.227934 0.000000 21 C 4.715903 3.024277 2.501921 3.721210 1.401051 22 C 5.973070 4.402288 3.774162 2.455048 2.421081 23 C 6.315425 5.195680 4.263939 1.438160 2.789774 24 C 5.539943 4.939348 3.765106 2.454979 2.421160 25 C 4.155743 3.758859 2.487239 3.722108 1.400456 26 C 3.861023 6.236311 5.758719 10.319353 6.777370 27 C 4.886686 7.252467 6.585223 10.595976 7.417501 28 C 6.136735 8.537701 7.935275 11.943211 8.798849 29 C 6.574830 8.974372 8.560542 12.967592 9.573635 30 C 5.854550 8.179472 7.946979 12.750118 9.092449 31 C 4.506664 6.814109 6.585711 11.490432 7.752114 32 H 6.803403 8.041574 7.146177 9.020746 7.255152 33 H 5.688018 7.593428 7.199395 11.312204 8.078489 34 H 2.488832 4.244476 3.228649 7.127046 3.829466 35 H 2.120836 4.259166 4.328749 9.803600 5.703640 36 H 3.488712 1.079882 2.209946 6.601515 2.936611 37 H 4.818064 2.734935 2.724662 4.588571 2.160827 38 H 6.861829 5.068417 4.649396 2.673599 3.405607 39 H 6.185332 5.879586 4.636440 2.673576 3.405816 40 H 3.776361 4.027379 2.685787 4.597550 2.150711 41 H 4.924845 7.180329 6.336993 9.863373 6.983878 42 H 7.639958 10.041113 9.638644 13.992645 10.647035 43 H 6.488390 8.720238 8.631126 13.624583 9.850676 44 H 3.342779 5.069525 4.941379 9.816921 6.063095 45 H 2.571835 3.923475 3.506017 8.053200 4.429710 46 H 2.756863 4.791090 4.173936 8.553607 5.068386 47 H 2.695049 4.494719 4.395766 9.426763 5.581109 48 H 3.437675 5.711736 5.399081 10.229078 6.520852 21 22 23 24 25 21 C 0.000000 22 C 1.385900 0.000000 23 C 2.407064 1.400021 0.000000 24 C 2.791628 2.429165 1.399072 0.000000 25 C 2.417285 2.791982 2.407333 1.386968 0.000000 26 C 8.038062 9.086439 9.048323 7.955256 6.740339 27 C 8.738769 9.656792 9.422267 8.215667 7.123351 28 C 10.120680 11.042669 10.790459 9.565500 8.493670 29 C 10.854621 11.875688 11.752198 10.585524 9.433554 30 C 10.305393 11.423862 11.461673 10.391145 9.153516 31 C 8.942464 10.082096 10.175598 9.154043 7.887108 32 H 8.055058 8.510779 8.220553 7.433138 6.916047 33 H 9.090033 10.064840 10.129985 9.235774 8.169069 34 H 5.154661 6.041295 5.872697 4.756630 3.573657 35 H 6.798201 8.069746 8.394594 7.545771 6.169717 36 H 2.924902 4.245429 5.261175 5.279979 4.283649 37 H 1.084664 2.135836 3.386937 3.876082 3.403840 38 H 2.149359 1.084013 2.156840 3.409657 3.875952 39 H 3.875742 3.409810 2.155882 1.084140 2.150508 40 H 3.397718 3.875753 3.392112 2.145314 1.083808 41 H 8.326383 9.129735 8.761545 7.499877 6.508821 42 H 11.933912 12.945375 12.795756 11.609704 10.477965 43 H 11.013462 12.183988 12.307490 11.286078 10.016425 44 H 7.009535 8.170372 8.489900 7.733180 6.498319 45 H 5.364832 6.456190 6.741836 6.029564 4.847125 46 H 6.425223 7.410870 7.280096 6.124984 4.893591 47 H 6.780544 7.934185 8.075782 7.110541 5.798279 48 H 7.825575 8.926393 8.915732 7.805128 6.523318 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403640 1.386381 0.000000 29 C 2.824510 2.432449 1.385466 0.000000 30 C 2.444378 2.791718 2.382206 1.391325 0.000000 31 C 1.394884 2.381547 2.718934 2.393313 1.384763 32 H 5.532789 5.462662 6.243906 7.014108 7.069212 33 H 3.045326 3.540334 3.908338 3.884796 3.429465 34 H 3.199707 3.616787 5.002668 5.884037 5.638936 35 H 2.743047 4.022254 4.969792 5.021825 4.066085 36 H 7.287373 8.326462 9.605257 10.008561 9.167192 37 H 8.326386 9.165902 10.529887 11.147747 10.474796 38 H 10.060331 10.675697 12.061813 12.863446 12.365010 39 H 8.191892 8.270068 9.571748 10.686184 10.632092 40 H 5.930949 6.198157 7.548923 8.540723 8.353755 41 H 2.150800 1.082288 2.146917 3.405933 3.873848 42 H 3.907504 3.405944 2.145308 1.083291 2.165891 43 H 3.410222 3.874688 3.380751 2.166436 1.083592 44 H 2.746689 3.990766 4.917898 4.969580 4.035316 45 H 3.457264 4.471157 5.688327 6.113853 5.417652 46 H 3.347439 3.694149 4.800200 5.516506 5.289894 47 H 4.007584 4.730954 5.656635 5.990105 5.435420 48 H 2.667844 3.178183 3.938672 4.280964 3.910877 31 32 33 34 35 31 C 0.000000 32 H 6.375492 0.000000 33 H 2.971740 4.165235 0.000000 34 H 4.434364 4.967856 4.926455 0.000000 35 H 2.796769 7.125185 4.719825 3.514824 0.000000 36 H 7.805914 8.862812 8.517771 5.285180 5.201982 37 H 9.093281 8.519759 9.254763 5.683613 6.805454 38 H 11.009628 9.279204 10.904950 7.065300 8.938822 39 H 9.467671 7.468750 9.522001 5.037340 8.088528 40 H 7.143651 6.522068 7.582471 2.783081 5.628374 41 H 3.371851 5.124392 4.129657 3.185765 4.516367 42 H 3.388289 7.772386 4.646808 6.937055 6.028572 43 H 2.134555 7.862422 3.941887 6.556730 4.534232 44 H 2.799904 5.165143 2.693901 3.631335 2.579774 45 H 4.099231 4.604773 3.798457 2.526352 3.094695 46 H 4.288451 7.320131 6.177709 2.623502 3.062940 47 H 4.442021 8.546066 6.759288 3.893343 2.514753 48 H 3.111634 7.776439 5.647288 3.725057 2.483801 36 37 38 39 40 36 H 0.000000 37 H 2.304818 0.000000 38 H 4.709172 2.464168 0.000000 39 H 6.294374 4.960163 4.302337 0.000000 40 H 4.753649 4.298212 4.959740 2.479175 0.000000 41 H 8.257100 8.866192 10.171621 7.449564 5.536120 42 H 11.070772 12.230831 13.937477 11.671349 9.565801 43 H 9.656080 11.097170 13.091927 11.581268 9.260950 44 H 5.955536 7.008863 8.972885 8.261703 6.070793 45 H 4.829180 5.474518 7.277537 6.601412 4.538869 46 H 5.804291 6.860895 8.438096 6.353080 4.008914 47 H 5.388503 6.968904 8.867500 7.527246 5.132731 48 H 6.710704 8.105403 9.918110 8.070591 5.680450 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528827 0.000000 44 H 4.485099 5.966902 4.506992 0.000000 45 H 4.552360 7.169278 6.066857 1.778060 0.000000 46 H 3.522629 6.479492 6.126689 4.755385 4.377761 47 H 4.895924 6.910563 6.020064 4.915144 4.848661 48 H 3.518280 5.183491 4.621892 4.442190 4.752221 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776171 1.772804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358873 0.0722468 0.0650755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8883013111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000279 -0.000047 0.000089 Rot= 1.000000 0.000003 -0.000004 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3037 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2203 1117. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002050 -0.000004431 0.000000624 2 9 -0.000000714 -0.000002034 0.000001684 3 9 -0.000001353 0.000003250 0.000003124 4 8 -0.000002033 0.000001779 0.000003715 5 7 0.000002133 -0.000003534 0.000002559 6 7 -0.000005485 0.000002261 0.000000878 7 7 -0.000006065 0.000006266 0.000002393 8 7 0.000003816 -0.000002126 -0.000002490 9 7 0.000004751 -0.000000298 0.000003010 10 6 -0.000002027 -0.000000859 0.000000996 11 6 0.000002460 0.000004334 -0.000002996 12 6 -0.000003566 0.000006971 0.000002687 13 6 0.000006812 -0.000007867 -0.000000183 14 6 -0.000003747 -0.000000813 -0.000001395 15 6 0.000001736 -0.000002209 -0.000003294 16 6 0.000001822 0.000001269 -0.000001097 17 6 0.000001582 -0.000001108 -0.000001149 18 6 -0.000001250 -0.000001711 -0.000000396 19 6 -0.000005020 0.000003424 -0.000004671 20 6 -0.000000392 -0.000000251 -0.000002594 21 6 -0.000000558 -0.000001858 0.000002838 22 6 -0.000002667 0.000000488 0.000002081 23 6 0.000004537 -0.000001126 -0.000000526 24 6 0.000003642 -0.000000186 -0.000000944 25 6 0.000002515 0.000000547 -0.000000877 26 6 -0.000003029 0.000003140 0.000000173 27 6 -0.000001530 0.000002973 -0.000000021 28 6 0.000006693 0.000000577 -0.000004812 29 6 -0.000003346 0.000001403 0.000004275 30 6 -0.000001094 0.000000904 -0.000001502 31 6 0.000001989 -0.000002642 -0.000001698 32 1 -0.000003219 0.000002446 0.000002251 33 1 -0.000003535 -0.000000719 0.000001583 34 1 0.000000849 0.000000953 0.000000531 35 1 0.000001113 -0.000002277 -0.000000741 36 1 -0.000000987 -0.000002782 -0.000001355 37 1 0.000000295 -0.000003001 -0.000000833 38 1 -0.000000489 -0.000001014 -0.000000860 39 1 0.000001719 0.000001699 -0.000000454 40 1 0.000001972 0.000000112 0.000000227 41 1 0.000000843 0.000001645 0.000000545 42 1 0.000000541 0.000001739 -0.000000246 43 1 -0.000000273 -0.000000445 0.000000032 44 1 -0.000001539 -0.000001863 0.000001963 45 1 -0.000002533 -0.000001774 -0.000001255 46 1 0.000002224 -0.000000526 -0.000000342 47 1 0.000003033 -0.000000850 -0.000001126 48 1 0.000001429 0.000000124 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007867 RMS 0.000002564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004722 RMS 0.000001215 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= -2.65D-09 DEPred=-2.65D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.89D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00271 0.00310 0.00401 0.00732 Eigenvalues --- 0.00973 0.01129 0.01263 0.01494 0.01641 Eigenvalues --- 0.01792 0.01810 0.01874 0.02097 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02186 0.02201 Eigenvalues --- 0.02209 0.02214 0.02216 0.02219 0.02233 Eigenvalues --- 0.02242 0.02263 0.02268 0.02273 0.02350 Eigenvalues --- 0.02393 0.02490 0.02537 0.02742 0.03436 Eigenvalues --- 0.04450 0.04884 0.05006 0.05130 0.05485 Eigenvalues --- 0.05620 0.05661 0.05903 0.06506 0.06788 Eigenvalues --- 0.07265 0.08402 0.08501 0.09447 0.12759 Eigenvalues --- 0.15556 0.15663 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16027 0.16127 0.16458 0.16947 0.17662 Eigenvalues --- 0.18936 0.19846 0.20698 0.22004 0.22347 Eigenvalues --- 0.22677 0.22982 0.23491 0.23680 0.23960 Eigenvalues --- 0.24361 0.24620 0.24801 0.24840 0.24986 Eigenvalues --- 0.25029 0.25202 0.25452 0.25965 0.26058 Eigenvalues --- 0.28488 0.29111 0.29453 0.30419 0.30835 Eigenvalues --- 0.31061 0.33163 0.34386 0.34524 0.34606 Eigenvalues --- 0.34610 0.34700 0.35016 0.35157 0.35361 Eigenvalues --- 0.35447 0.35494 0.35545 0.35553 0.35584 Eigenvalues --- 0.35656 0.35787 0.35858 0.36089 0.36646 Eigenvalues --- 0.39260 0.39826 0.40432 0.41956 0.42564 Eigenvalues --- 0.43106 0.43461 0.45694 0.45803 0.46689 Eigenvalues --- 0.46905 0.47169 0.47341 0.47469 0.47527 Eigenvalues --- 0.47808 0.48330 0.49701 0.50494 0.53017 Eigenvalues --- 0.53535 0.53891 0.54292 0.56310 0.60339 Eigenvalues --- 0.64991 0.69851 1.31045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.13663943D-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: 1.45728 -0.45728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011725 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27693 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53970 -0.00000 -0.00000 -0.00000 -0.00001 2.53970 R5 2.65604 -0.00000 -0.00000 -0.00000 -0.00001 2.65604 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54760 -0.00000 0.00000 -0.00001 -0.00000 2.54759 R8 2.54190 0.00000 0.00000 0.00000 0.00001 2.54190 R9 2.73986 0.00000 -0.00001 0.00000 -0.00001 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45990 0.00000 -0.00000 0.00000 -0.00000 2.45990 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92931 0.00000 0.00000 0.00001 0.00001 2.92932 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00001 0.00001 -0.00000 2.94788 R22 2.87990 0.00000 0.00001 0.00000 0.00001 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71773 -0.00000 -0.00000 -0.00001 -0.00001 2.71772 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64566 0.00000 0.00000 0.00001 0.00001 2.64566 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63595 -0.00000 0.00000 -0.00001 -0.00000 2.63595 R45 2.61988 0.00000 0.00000 0.00000 0.00001 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000664 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-1.135123D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962989 7.947869 6.665244 2 9 0 -2.011076 10.803270 2.889613 3 9 0 2.350967 9.528707 -0.056975 4 8 0 1.107051 8.410755 4.442816 5 7 0 1.133917 11.171207 5.057332 6 7 0 2.182935 10.902072 5.860188 7 7 0 2.700788 12.556726 4.412138 8 7 0 -0.483124 7.355938 6.490744 9 7 0 3.712712 4.224324 12.038943 10 6 0 3.095276 11.757039 5.438365 11 6 0 1.461242 12.153776 4.198986 12 6 0 -0.086818 10.393125 5.138049 13 6 0 -0.044934 9.172905 4.182955 14 6 0 -1.330241 8.308140 4.366309 15 6 0 -1.303645 7.079543 3.447172 16 6 0 -1.463319 7.861024 5.798939 17 6 0 -2.194650 7.256166 8.036044 18 6 0 -0.876007 7.013161 7.769767 19 6 0 2.938048 4.697714 11.320187 20 6 0 0.107447 6.424275 8.696811 21 6 0 -0.142933 6.371850 10.074314 22 6 0 0.779656 5.803512 10.938335 23 6 0 1.975716 5.285314 10.427474 24 6 0 2.242271 5.339757 9.055107 25 6 0 1.310043 5.907183 8.199153 26 6 0 0.061366 9.664375 2.744317 27 6 0 1.175603 9.352843 1.966149 28 6 0 1.266288 9.841973 0.672090 29 6 0 0.287234 10.640507 0.103483 30 6 0 -0.829282 10.957328 0.870817 31 6 0 -0.919813 10.467424 2.162856 32 1 0 4.075894 11.810004 5.889573 33 1 0 0.773103 12.537956 3.458348 34 1 0 0.973119 7.974715 5.303999 35 1 0 -2.195438 8.928484 4.118911 36 1 0 -2.751145 7.051756 8.938636 37 1 0 -1.056948 6.792489 10.479447 38 1 0 0.584495 5.766063 12.003977 39 1 0 3.171162 4.936865 8.667551 40 1 0 1.505606 5.946827 7.133873 41 1 0 1.965794 8.735944 2.374047 42 1 0 0.400674 11.001976 -0.911402 43 1 0 -1.628460 11.578160 0.483449 44 1 0 -0.935228 11.038177 4.903874 45 1 0 -0.171199 10.053190 6.171763 46 1 0 -0.415782 6.479008 3.655787 47 1 0 -2.191567 6.465453 3.611418 48 1 0 -1.283168 7.386140 2.398989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828545 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660330 4.226026 4.800548 0.000000 5 N 5.455266 3.837364 5.507735 2.828152 0.000000 6 N 5.987985 5.140410 6.076773 3.061556 1.348129 7 N 7.641755 5.253033 5.409644 4.441848 2.188841 8 N 2.555497 5.214104 7.458258 2.799162 4.384720 9 N 9.343790 12.639404 13.277878 9.056313 10.180975 10 C 7.260687 5.786246 5.976472 4.017682 2.082142 11 C 6.583761 3.949091 5.078957 3.767640 1.345118 12 C 4.072341 2.987717 5.803299 2.416291 1.449869 13 C 4.022128 2.862960 4.883025 1.405515 2.479403 14 C 2.842669 2.978228 5.882730 2.440651 3.840148 15 C 3.723359 3.831120 5.624378 2.928291 5.027528 16 C 1.734081 4.173851 7.184822 2.957715 4.272345 17 C 1.716942 6.253111 9.556360 5.014538 5.939666 18 C 2.539517 6.282453 8.831716 4.117571 5.355973 19 C 8.188666 11.525894 12.374287 8.027294 9.186096 20 C 3.984494 7.575441 9.555085 4.800186 6.069005 21 C 4.696628 8.645656 10.900838 6.118280 7.059340 22 C 6.071653 9.877637 11.715073 7.006901 7.970185 23 C 6.755323 10.156855 11.316839 6.807282 8.011915 24 C 6.293523 9.271153 10.029415 5.656234 7.156569 25 C 4.977558 7.949385 9.075385 4.518755 6.132863 26 C 5.240876 2.369222 3.620485 2.355827 2.961577 27 C 6.417428 3.620973 2.346367 2.650681 3.586585 28 C 7.575771 4.072176 1.343949 4.036349 4.584182 29 C 7.801984 3.615417 2.349647 4.947090 5.053625 30 C 6.869128 2.344335 3.607733 4.795164 4.628909 31 C 5.549254 1.353449 4.062861 3.679169 3.618164 32 H 8.066203 6.860356 6.598570 4.739412 3.123446 33 H 6.731379 3.329301 4.889041 4.256112 2.134230 34 H 4.164932 4.768166 5.749208 0.974528 3.210025 35 H 2.834529 2.249442 6.202264 3.358481 4.122504 36 H 2.452797 7.156274 10.634277 6.078237 6.864992 37 H 4.417697 8.637264 11.406882 6.613818 7.305642 38 H 6.771041 10.732292 12.757134 8.027367 8.818919 39 H 7.120618 9.729074 9.893184 5.846097 7.486727 40 H 4.918549 7.346145 8.077920 3.670364 5.634210 41 H 6.582426 4.511668 2.585865 2.263403 3.717868 42 H 8.834441 4.505966 2.589248 5.990079 6.015984 43 H 7.292089 2.556652 4.508676 5.761256 5.358800 44 H 4.094416 2.295622 6.139022 3.359587 2.079088 45 H 3.531287 3.836701 6.740443 2.705693 2.048230 46 H 4.207452 4.672390 5.544381 2.582651 5.136402 47 H 3.481164 4.401163 6.593576 3.918713 5.940844 48 H 4.619337 3.528079 4.881525 3.307600 5.218795 6 7 8 9 10 6 N 0.000000 7 N 2.258960 0.000000 8 N 4.481132 6.442523 0.000000 9 N 9.225483 11.341123 7.628536 0.000000 10 C 1.319571 1.359508 5.769067 10.034473 0.000000 11 C 2.201635 1.320711 5.661446 11.375862 2.088906 12 C 2.435630 3.602619 3.348335 10.005642 3.475079 13 C 3.281240 4.363687 2.969726 10.016232 4.256140 14 C 4.615470 5.856772 2.477402 10.048793 5.712215 15 C 5.708819 6.853187 3.164329 10.350586 6.722672 16 C 4.748357 6.427490 1.301725 8.885636 6.007473 17 C 6.098379 8.074276 2.308078 7.753205 7.415464 18 C 5.303513 7.402584 1.381214 6.860016 6.611422 19 C 8.299147 10.466208 6.487996 1.157934 9.189920 20 C 5.692517 7.917752 2.466476 5.385866 6.926974 21 C 6.609949 8.854359 3.731773 4.830904 7.808859 22 C 7.331581 9.585818 4.877059 3.508274 8.429487 23 C 7.242307 9.464852 5.082442 2.596090 8.247900 24 C 6.414856 8.593722 4.250732 3.508512 7.415521 25 C 5.584050 7.777665 2.869321 4.832061 6.710426 26 C 3.967568 4.256039 4.434080 11.371743 4.565275 27 C 4.310263 4.309747 5.216413 11.584463 4.639136 28 C 5.374049 4.838970 6.564872 12.913106 5.452526 29 C 6.066444 5.297324 7.223499 13.976998 6.131289 30 C 5.828407 5.249802 6.683817 13.809058 6.074881 31 C 4.846259 4.746915 5.348145 12.568758 5.339757 32 H 2.099642 2.152051 6.401934 9.771857 1.080743 33 H 3.229951 2.150823 6.134072 12.303836 3.150046 34 H 3.215963 4.977457 1.977851 8.181092 4.339075 35 H 5.108546 6.101078 3.321221 10.943594 6.142746 36 H 6.974736 8.973153 3.350914 7.706343 8.280835 37 H 6.980192 9.173835 4.068968 5.637122 8.203672 38 H 8.165767 10.403261 5.836373 3.487681 9.235967 39 H 6.666452 8.740257 4.893282 3.488162 7.546402 40 H 5.160960 7.247556 2.520765 5.647835 6.257824 41 H 4.110041 4.392312 4.984858 10.808175 4.448908 42 H 7.002918 6.003986 8.298581 14.987247 6.939058 43 H 6.625190 5.927443 7.431456 14.701580 6.848129 44 H 3.264353 3.970945 4.035026 10.906014 4.128850 45 H 2.521831 4.196699 2.733901 9.136971 3.756439 46 H 5.583566 6.871953 2.968253 9.612771 6.585038 47 H 6.623958 7.853655 3.464428 10.531208 7.699956 48 H 6.029556 6.830786 4.169346 11.308608 6.892992 11 12 13 14 15 11 C 0.000000 12 C 2.525514 0.000000 13 C 3.339823 1.550128 0.000000 14 C 4.754923 2.547321 1.559952 0.000000 15 C 5.827321 3.914020 2.551057 1.534592 0.000000 16 C 5.435129 2.956867 2.518780 1.506669 2.483348 17 C 7.216311 4.762545 4.810557 3.914180 4.677909 18 C 6.681252 4.355791 4.268535 3.669717 4.344204 19 C 10.415629 8.933440 8.936756 8.922438 9.254698 20 C 7.408804 5.334257 5.287068 4.936512 5.475333 21 C 8.397828 6.367143 6.524080 6.143308 6.765138 22 C 9.284893 7.447056 7.593940 7.342776 7.879462 23 C 9.286254 7.636871 7.628264 7.536879 7.918212 24 C 8.403736 6.804744 6.607738 6.599922 6.859250 25 C 7.419173 5.607607 5.350771 5.237021 5.548614 26 C 3.205126 2.506588 1.523982 2.531166 3.006429 27 C 3.593380 3.568871 2.536989 3.623730 3.675322 28 C 4.221544 4.698877 3.806984 4.768842 4.683658 29 C 4.521219 5.054499 4.348135 5.121312 5.137277 30 C 4.213633 4.367933 3.843127 4.414478 4.679726 31 C 3.557954 3.090497 2.553819 3.112260 3.643423 32 H 3.132518 4.460998 5.181512 6.618888 7.568489 33 H 1.081515 2.856774 3.538052 4.810383 5.840144 34 H 4.350157 2.645697 1.931018 2.509164 3.071285 35 H 4.876498 2.762262 2.165296 1.092977 2.159887 36 H 8.138741 5.719078 5.868506 4.950116 5.679103 37 H 8.633011 6.514313 6.807083 6.304154 7.042454 38 H 10.123708 8.306705 8.554014 8.274198 8.860543 39 H 8.658852 7.269291 6.956933 7.080170 7.201897 40 H 6.865985 5.127250 4.638930 4.612726 4.771446 41 H 3.907243 3.820886 2.739728 3.875044 3.818965 42 H 5.344858 6.099524 5.431071 6.173090 6.106337 43 H 4.866498 5.044429 4.688192 5.085131 5.396917 44 H 2.735781 1.091205 2.188970 2.810358 4.234205 45 H 3.311975 1.091440 2.178578 2.765545 4.189082 46 H 6.001773 4.198289 2.769930 2.164902 1.091999 47 H 6.785667 4.710326 3.502140 2.169617 1.092012 48 H 5.788103 4.239771 2.812167 2.173165 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430090 0.000000 18 C 2.224403 1.367031 0.000000 19 C 7.737102 6.608771 5.702087 0.000000 20 C 3.595723 2.535411 1.474239 4.227932 0.000000 21 C 4.715919 3.024252 2.501922 3.721206 1.401054 22 C 5.973080 4.402271 3.774162 2.455047 2.421082 23 C 6.315424 5.195686 4.263940 1.438156 2.789776 24 C 5.539930 4.939370 3.765108 2.454977 2.421162 25 C 4.155727 3.758887 2.487242 3.722105 1.400458 26 C 3.861017 6.236301 5.758710 10.319330 6.777356 27 C 4.886687 7.252467 6.585225 10.595965 7.417498 28 C 6.136733 8.537698 7.935277 11.943205 8.798848 29 C 6.574813 8.974353 8.560529 12.967577 9.573621 30 C 5.854527 8.179443 7.946958 12.750093 9.092426 31 C 4.506642 6.814083 6.585689 11.490403 7.752090 32 H 6.803348 8.041424 7.146058 9.020584 7.255015 33 H 5.688026 7.593429 7.199393 11.312157 8.078471 34 H 2.488799 4.244424 3.228601 7.127005 3.829416 35 H 2.120840 4.259176 4.328754 9.803595 5.703641 36 H 3.488712 1.079882 2.209953 6.601531 2.936625 37 H 4.818098 2.734883 2.724666 4.588563 2.160831 38 H 6.861845 5.068387 4.649393 2.673602 3.405608 39 H 6.185310 5.879617 4.636442 2.673577 3.405817 40 H 3.776336 4.027427 2.685797 4.597543 2.150716 41 H 4.924854 7.180337 6.337003 9.863367 6.983882 42 H 7.639942 10.041094 9.638633 13.992632 10.647022 43 H 6.488359 8.720200 8.631096 13.624552 9.850646 44 H 3.342801 5.069540 4.941417 9.816965 6.063138 45 H 2.571802 3.923422 3.506016 8.053249 4.429734 46 H 2.756883 4.791137 4.173962 8.553608 5.068401 47 H 2.695034 4.494725 4.395742 9.426716 5.581074 48 H 3.437678 5.711749 5.399088 10.229080 6.520856 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407064 1.400024 0.000000 24 C 2.791629 2.429168 1.399073 0.000000 25 C 2.417288 2.791984 2.407333 1.386967 0.000000 26 C 8.038116 9.086481 9.048304 7.955171 6.740246 27 C 8.738832 9.656844 9.422260 8.215593 7.123271 28 C 10.120744 11.042724 10.790456 9.565431 8.493595 29 C 10.854673 11.875732 11.752184 10.585447 9.433470 30 C 10.305437 11.423897 11.461651 10.391061 9.153425 31 C 8.942507 10.082128 10.175572 9.153954 7.887011 32 H 8.055065 8.510766 8.220394 7.432825 6.915735 33 H 9.090159 10.064939 10.129946 9.235597 8.168885 34 H 5.154672 6.041299 5.872654 4.756529 3.573531 35 H 6.798233 8.069769 8.394592 7.545744 6.169687 36 H 2.924860 4.245405 5.261195 5.280029 4.283705 37 H 1.084663 2.135829 3.386935 3.876083 3.403844 38 H 2.149356 1.084013 2.156845 3.409661 3.875954 39 H 3.875743 3.409815 2.155884 1.084141 2.150506 40 H 3.397722 3.875755 3.392110 2.145309 1.083808 41 H 8.326450 9.129792 8.761542 7.499806 6.508745 42 H 11.933964 12.945420 12.795744 11.609630 10.477885 43 H 11.013498 12.184015 12.307462 11.285989 10.016330 44 H 7.009692 8.170512 8.489946 7.733125 6.498246 45 H 5.364976 6.456323 6.741882 6.029508 4.847037 46 H 6.425217 7.410862 7.280104 6.125014 4.893632 47 H 6.780464 7.934107 8.075741 7.110546 5.798298 48 H 7.825569 8.926387 8.915737 7.805147 6.523340 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403644 1.386384 0.000000 29 C 2.824509 2.432448 1.385466 0.000000 30 C 2.444378 2.791718 2.382210 1.391325 0.000000 31 C 1.394882 2.381544 2.718935 2.393310 1.384762 32 H 5.532882 5.462837 6.244130 7.014307 7.069351 33 H 3.045303 3.540284 3.908297 3.884777 3.429481 34 H 3.199721 3.616833 5.002717 5.884067 5.638948 35 H 2.743029 4.022235 4.969766 5.021786 4.066042 36 H 7.287358 8.326460 9.605252 10.008537 9.167157 37 H 8.326499 9.166021 10.530006 11.147856 10.474898 38 H 10.060408 10.675785 12.061905 12.863527 12.365082 39 H 8.191757 8.269940 9.571626 10.686058 10.631961 40 H 5.930783 6.198001 7.548780 8.540576 8.353603 41 H 2.150798 1.082288 2.146920 3.405934 3.873848 42 H 3.907504 3.405944 2.145306 1.083291 2.165892 43 H 3.410221 3.874688 3.380754 2.166438 1.083592 44 H 2.746673 3.990762 4.917883 4.969538 4.035258 45 H 3.457260 4.471191 5.688355 6.113846 5.417616 46 H 3.347389 3.694091 4.800140 5.516445 5.289838 47 H 4.007577 4.730937 5.656615 5.990086 5.435407 48 H 2.667842 3.178179 3.938657 4.280936 3.910844 31 32 33 34 35 31 C 0.000000 32 H 6.375581 0.000000 33 H 2.971761 4.165237 0.000000 34 H 4.434363 4.967852 4.926419 0.000000 35 H 2.796731 7.125167 4.719837 3.514806 0.000000 36 H 7.805881 8.862628 8.517763 5.285129 5.201988 37 H 9.093385 8.519887 9.255016 5.683669 6.805517 38 H 11.009696 9.279280 10.905132 7.065329 8.938859 39 H 9.467535 7.468317 9.521716 5.037203 8.088482 40 H 7.143491 6.521619 7.582152 2.782860 5.628321 41 H 3.371847 5.124577 4.129590 3.185827 4.516356 42 H 3.388287 7.772606 4.646789 6.937089 6.028533 43 H 2.134554 7.862543 3.941920 6.556732 4.534184 44 H 2.799853 5.165139 2.693933 3.631348 2.579748 45 H 4.099189 4.604761 3.798472 2.526368 3.094625 46 H 4.288397 7.320142 6.177644 2.623507 3.062938 47 H 4.442011 8.546068 6.759289 3.893320 2.514773 48 H 3.111607 7.776522 5.647273 3.725096 2.483786 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709120 2.464158 0.000000 39 H 6.294440 4.960163 4.302343 0.000000 40 H 4.753732 4.298220 4.959742 2.479167 0.000000 41 H 8.257109 8.866313 10.171713 7.449437 5.535963 42 H 11.070748 12.230940 13.937560 11.671226 9.565660 43 H 9.656032 11.097263 13.091990 11.581135 9.260800 44 H 5.955537 7.009116 8.973083 8.261581 6.070619 45 H 4.829112 5.474749 7.277724 6.601297 4.538673 46 H 5.804348 6.860882 8.438076 6.353121 4.008994 47 H 5.388519 6.968798 8.867397 7.527279 5.132811 48 H 6.710720 8.105394 9.918095 8.070618 5.680494 41 42 43 44 45 41 H 0.000000 42 H 4.287035 0.000000 43 H 4.956936 2.528831 0.000000 44 H 4.485112 5.966856 4.506918 0.000000 45 H 4.552419 7.169271 6.066799 1.778055 0.000000 46 H 3.522574 6.479433 6.126636 4.755372 4.377754 47 H 4.895904 6.910546 6.020054 4.915143 4.848619 48 H 3.518288 5.183462 4.621856 4.442171 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776172 1.772805 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358864 0.0722471 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901202610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000185 -0.000017 0.000043 Rot= 1.000000 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 830 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2350 1317. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003326 -0.000000874 2 9 -0.000001610 -0.000001389 -0.000001300 3 9 0.000000249 0.000002904 0.000001750 4 8 -0.000001446 0.000002575 -0.000001245 5 7 0.000002875 -0.000002621 0.000000433 6 7 -0.000004120 0.000000356 -0.000001631 7 7 -0.000001605 0.000001259 -0.000002096 8 7 0.000002035 -0.000001450 -0.000000430 9 7 0.000003148 0.000000478 0.000002010 10 6 -0.000004620 0.000003839 0.000005786 11 6 -0.000001329 0.000005890 0.000002483 12 6 -0.000004916 0.000003562 0.000002841 13 6 0.000004241 -0.000002236 -0.000000994 14 6 -0.000004642 -0.000003685 -0.000001357 15 6 0.000003163 -0.000001468 -0.000002174 16 6 0.000001570 0.000001071 -0.000001548 17 6 0.000001303 -0.000001883 -0.000002073 18 6 -0.000000049 -0.000001856 -0.000000335 19 6 -0.000001578 0.000001810 -0.000002526 20 6 0.000000621 -0.000001005 -0.000001638 21 6 -0.000000207 -0.000001411 0.000000840 22 6 -0.000000283 -0.000000685 0.000001223 23 6 0.000001689 0.000000228 -0.000001028 24 6 0.000003720 -0.000000468 0.000000483 25 6 0.000000591 0.000000829 -0.000000398 26 6 -0.000000275 0.000000785 0.000002200 27 6 -0.000001235 0.000002613 0.000000294 28 6 0.000003958 0.000000853 -0.000000784 29 6 -0.000002370 0.000001099 0.000002719 30 6 -0.000001241 0.000000890 -0.000001243 31 6 0.000000934 -0.000000855 0.000000283 32 1 -0.000002908 0.000002679 0.000001649 33 1 -0.000003498 -0.000000678 0.000001361 34 1 0.000001083 0.000000513 0.000001063 35 1 0.000000545 -0.000002762 -0.000000110 36 1 -0.000000406 -0.000002976 -0.000001479 37 1 -0.000000005 -0.000002679 -0.000000996 38 1 -0.000000130 -0.000001147 -0.000000871 39 1 0.000001461 0.000001764 -0.000000087 40 1 0.000001585 0.000000407 0.000000078 41 1 0.000001475 0.000001253 0.000000710 42 1 0.000000214 0.000001655 0.000000082 43 1 -0.000000216 -0.000000462 -0.000000253 44 1 -0.000000587 -0.000001653 0.000001776 45 1 -0.000001191 -0.000000701 -0.000000527 46 1 0.000001752 -0.000000583 -0.000000647 47 1 0.000002312 -0.000001283 -0.000001236 48 1 0.000001449 -0.000000050 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003461 RMS 0.000000814 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= -1.05D-09 DEPred=-1.14D-09 R= 9.29D-01 Trust test= 9.29D-01 RLast= 5.09D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00235 0.00311 0.00376 0.00736 Eigenvalues --- 0.00970 0.01132 0.01259 0.01438 0.01635 Eigenvalues --- 0.01794 0.01813 0.01874 0.02097 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02217 0.02222 0.02233 Eigenvalues --- 0.02244 0.02264 0.02266 0.02279 0.02373 Eigenvalues --- 0.02420 0.02490 0.02585 0.02872 0.03765 Eigenvalues --- 0.04482 0.04841 0.05119 0.05156 0.05522 Eigenvalues --- 0.05629 0.05662 0.05946 0.06737 0.06863 Eigenvalues --- 0.07597 0.08442 0.08530 0.09515 0.12718 Eigenvalues --- 0.15560 0.15693 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16021 Eigenvalues --- 0.16024 0.16076 0.16493 0.17067 0.17458 Eigenvalues --- 0.19008 0.19772 0.20898 0.22024 0.22241 Eigenvalues --- 0.22771 0.23026 0.23277 0.23598 0.24018 Eigenvalues --- 0.24486 0.24614 0.24787 0.24869 0.24971 Eigenvalues --- 0.25006 0.25324 0.25565 0.25955 0.26330 Eigenvalues --- 0.28209 0.29200 0.29585 0.30720 0.31581 Eigenvalues --- 0.32436 0.33114 0.34479 0.34586 0.34627 Eigenvalues --- 0.34710 0.34734 0.34968 0.35218 0.35374 Eigenvalues --- 0.35473 0.35493 0.35544 0.35560 0.35592 Eigenvalues --- 0.35661 0.35793 0.35977 0.36100 0.37240 Eigenvalues --- 0.39329 0.39837 0.39903 0.41968 0.42540 Eigenvalues --- 0.42993 0.43474 0.45800 0.46051 0.46672 Eigenvalues --- 0.46825 0.46937 0.47305 0.47507 0.47729 Eigenvalues --- 0.48065 0.48494 0.49902 0.50883 0.52970 Eigenvalues --- 0.53498 0.54010 0.54587 0.56134 0.60235 Eigenvalues --- 0.65192 0.69007 1.30136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.71214183D-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= 1.36991272D-03 Quartic linear search produced a step of -0.07206. Iteration 1 RMS(Cart)= 0.00006926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53970 -0.00000 0.00000 -0.00001 -0.00000 2.53969 R5 2.65604 -0.00000 0.00000 -0.00001 -0.00001 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54190 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45990 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00001 0.00001 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94788 0.00000 0.00000 0.00001 0.00001 2.94789 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64566 0.00000 -0.00000 0.00001 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 -0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25547 0.00000 -0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14319 -0.00000 0.00000 -0.00001 -0.00001 2.14318 A14 2.21344 0.00000 -0.00000 0.00001 0.00001 2.21345 A15 1.94485 -0.00000 -0.00000 -0.00001 -0.00001 1.94484 A16 1.90227 0.00000 -0.00000 0.00001 0.00001 1.90228 A17 1.85977 0.00000 -0.00000 0.00000 -0.00000 1.85977 A18 1.93276 0.00000 -0.00000 0.00001 0.00001 1.93277 A19 1.91821 -0.00000 0.00000 -0.00001 -0.00001 1.91820 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91249 -0.00000 0.00000 -0.00001 -0.00001 1.91248 A22 1.93155 0.00000 -0.00000 0.00001 0.00001 1.93156 A23 1.86736 -0.00000 -0.00000 0.00000 -0.00000 1.86736 A24 1.91951 0.00000 0.00000 0.00000 0.00000 1.91951 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93814 0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92735 -0.00000 0.00000 -0.00001 -0.00001 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00001 0.00001 1.91077 A31 1.90980 -0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A34 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89911 0.00000 -0.00000 0.00000 0.00000 1.89911 A38 1.89380 0.00000 -0.00000 0.00000 -0.00000 1.89380 A39 1.98793 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0.00000 0.00001 -3.12765 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D30 0.94851 -0.00000 0.00000 -0.00002 -0.00002 0.94849 D31 3.07547 -0.00000 0.00000 -0.00001 -0.00001 3.07546 D32 -1.09210 0.00000 0.00000 -0.00002 -0.00001 -1.09211 D33 3.06905 -0.00000 0.00000 -0.00000 -0.00000 3.06905 D34 -1.08718 -0.00000 0.00000 0.00000 0.00000 -1.08717 D35 1.02844 0.00000 0.00000 0.00000 0.00000 1.02845 D36 -1.10900 -0.00000 0.00000 -0.00001 -0.00001 -1.10901 D37 1.01796 0.00000 0.00000 -0.00000 -0.00000 1.01796 D38 3.13358 0.00000 0.00000 -0.00001 -0.00000 3.13358 D39 -1.01008 -0.00000 0.00000 -0.00001 -0.00001 -1.01009 D40 1.11297 0.00000 0.00000 -0.00001 -0.00001 1.11297 D41 -3.10542 -0.00000 0.00000 -0.00001 -0.00001 -3.10543 D42 -3.12566 0.00000 0.00000 -0.00001 -0.00001 -3.12566 D43 -1.00261 0.00000 0.00000 -0.00000 -0.00000 -1.00261 D44 1.06218 0.00000 0.00000 -0.00001 -0.00001 1.06218 D45 1.05312 -0.00000 0.00000 -0.00001 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0.00002 0.00003 2.35098 D64 -0.81301 -0.00000 0.00000 0.00001 0.00001 -0.81300 D65 -1.79307 0.00000 0.00000 0.00003 0.00003 -1.79305 D66 1.32615 -0.00000 0.00000 0.00001 0.00001 1.32616 D67 0.28794 0.00000 0.00000 0.00003 0.00003 0.28797 D68 -2.87602 0.00000 0.00000 0.00001 0.00001 -2.87601 D69 -0.01257 0.00000 -0.00000 0.00001 0.00001 -0.01256 D70 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D71 3.10503 0.00000 -0.00000 0.00001 0.00001 3.10504 D72 -0.02256 0.00000 -0.00000 0.00000 0.00000 -0.02256 D73 2.86154 0.00000 -0.00002 0.00012 0.00010 2.86164 D74 -0.28120 0.00000 -0.00001 0.00012 0.00010 -0.28110 D75 -0.29471 0.00000 -0.00002 0.00012 0.00011 -0.29460 D76 2.84573 0.00000 -0.00002 0.00012 0.00011 2.84584 D77 3.12912 0.00000 -0.00000 0.00000 0.00000 3.12913 D78 -0.03077 0.00000 -0.00000 0.00001 0.00001 -0.03075 D79 -0.01133 0.00000 -0.00000 0.00000 0.00000 -0.01132 D80 3.11197 0.00000 -0.00000 0.00001 0.00001 3.11198 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D82 0.00116 -0.00000 0.00000 -0.00001 -0.00000 0.00116 D83 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D84 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 0.00000 -0.00000 0.00000 0.00000 3.13933 D87 -3.11655 -0.00000 0.00000 -0.00001 -0.00001 -3.11655 D88 0.01583 -0.00000 0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 -0.00000 -0.00000 0.00000 0.00000 3.13868 D90 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D91 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 0.00000 -0.00000 -0.00000 -3.13151 D93 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D94 0.00308 0.00000 0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 0.00000 -0.00000 0.00000 0.00000 -0.00428 D96 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D97 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11096 -0.00000 0.00000 -0.00001 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 -0.00000 0.00001 0.00000 0.00054 D104 3.13756 0.00000 -0.00000 0.00001 0.00001 3.13756 D105 -0.01949 -0.00000 -0.00000 0.00000 0.00000 -0.01949 D106 3.10944 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 -0.00001 -0.00001 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00001 -0.00001 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13612 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13038 0.00000 0.00000 0.00000 0.00001 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-5.062494D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963007 7.947866 6.665250 2 9 0 -2.011085 10.803279 2.889596 3 9 0 2.350954 9.528667 -0.056977 4 8 0 1.107032 8.410746 4.442810 5 7 0 1.133948 11.171175 5.057335 6 7 0 2.182945 10.902032 5.860212 7 7 0 2.700856 12.556661 4.412154 8 7 0 -0.483136 7.355950 6.490742 9 7 0 3.712744 4.224381 12.038931 10 6 0 3.095300 11.756997 5.438417 11 6 0 1.461304 12.153737 4.198990 12 6 0 -0.086808 10.393125 5.138052 13 6 0 -0.044947 9.172901 4.182953 14 6 0 -1.330267 8.308150 4.366311 15 6 0 -1.303697 7.079558 3.447164 16 6 0 -1.463335 7.861036 5.798942 17 6 0 -2.194655 7.256175 8.036048 18 6 0 -0.876013 7.013170 7.769766 19 6 0 2.938073 4.697759 11.320175 20 6 0 0.107448 6.424288 8.696807 21 6 0 -0.142980 6.371754 10.074299 22 6 0 0.779617 5.803426 10.938317 23 6 0 1.975735 5.285347 10.427464 24 6 0 2.242338 5.339898 9.055111 25 6 0 1.310100 5.907314 8.199160 26 6 0 0.061354 9.664373 2.744314 27 6 0 1.175587 9.352827 1.966146 28 6 0 1.266280 9.841948 0.672084 29 6 0 0.287230 10.640488 0.103476 30 6 0 -0.829284 10.957322 0.870804 31 6 0 -0.919819 10.467424 2.162845 32 1 0 4.075910 11.809947 5.889644 33 1 0 0.773181 12.537910 3.458333 34 1 0 0.973109 7.974720 5.304002 35 1 0 -2.195459 8.928505 4.118927 36 1 0 -2.751150 7.051771 8.938643 37 1 0 -1.057042 6.792292 10.479428 38 1 0 0.584416 5.765891 12.003949 39 1 0 3.171271 4.937097 8.667560 40 1 0 1.505702 5.947038 7.133891 41 1 0 1.965771 8.735920 2.374048 42 1 0 0.400675 11.001951 -0.911412 43 1 0 -1.628456 11.578159 0.483431 44 1 0 -0.935207 11.038194 4.903893 45 1 0 -0.171191 10.053181 6.171762 46 1 0 -0.415834 6.479016 3.655755 47 1 0 -2.191620 6.465474 3.611425 48 1 0 -1.283245 7.386167 2.398984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416116 0.000000 4 O 4.660333 4.226031 4.800539 0.000000 5 N 5.455287 3.837404 5.507733 2.828133 0.000000 6 N 5.987988 5.140447 6.076799 3.061556 1.348127 7 N 7.641778 5.253086 5.409650 4.441827 2.188842 8 N 2.555499 5.214111 7.458243 2.799151 4.384696 9 N 9.343791 12.639401 13.277836 9.056293 10.180905 10 C 7.260694 5.786297 5.976527 4.017691 2.082142 11 C 6.583792 3.949144 5.078949 3.767618 1.345119 12 C 4.072364 2.987745 5.803301 2.416287 1.449870 13 C 4.022137 2.862970 4.883023 1.405512 2.479402 14 C 2.842668 2.978232 5.882732 2.440657 3.840154 15 C 3.723351 3.831106 5.624377 2.928308 5.027533 16 C 1.734083 4.173861 7.184816 2.957712 4.272339 17 C 1.716941 6.253128 9.556351 5.014531 5.939660 18 C 2.539518 6.282466 8.831701 4.117562 5.355953 19 C 8.188666 11.525892 12.374246 8.027274 9.186030 20 C 3.984495 7.575450 9.555063 4.800174 6.068970 21 C 4.696626 8.645703 10.900851 6.118307 7.059385 22 C 6.071651 9.877674 11.715076 7.006919 7.970209 23 C 6.755325 10.156857 11.316804 6.807263 8.011857 24 C 6.293532 9.271123 10.029344 5.656178 7.156434 25 C 4.977567 7.949353 9.075317 4.518691 6.132726 26 C 5.240887 2.369223 3.620486 2.355825 2.961583 27 C 6.417433 3.620973 2.346367 2.650676 3.586582 28 C 7.575781 4.072179 1.343947 4.036345 4.584188 29 C 7.801996 3.615414 2.349649 4.947085 5.053640 30 C 6.869148 2.344334 3.607735 4.795164 4.628936 31 C 5.549274 1.353450 4.062860 3.679170 3.618189 32 H 8.066200 6.860407 6.598638 4.739424 3.123445 33 H 6.731413 3.329346 4.889000 4.256071 2.134227 34 H 4.164940 4.768178 5.749201 0.974528 3.209991 35 H 2.834527 2.249450 6.202277 3.358485 4.122515 36 H 2.452791 7.156289 10.634268 6.078231 6.864986 37 H 4.417692 8.637347 11.406928 6.613876 7.305761 38 H 6.771035 10.732349 12.757157 8.027403 8.818987 39 H 7.120627 9.729017 9.893078 5.846010 7.486531 40 H 4.918566 7.346080 8.077815 3.670246 5.633995 41 H 6.582423 4.511667 2.585865 2.263393 3.717852 42 H 8.834455 4.505965 2.589250 5.990074 6.016000 43 H 7.292115 2.556652 4.508676 5.761257 5.358834 44 H 4.094445 2.295668 6.139036 3.359586 2.079094 45 H 3.531306 3.836726 6.740439 2.705683 2.048230 46 H 4.207454 4.672373 5.544355 2.582665 5.136401 47 H 3.481145 4.401156 6.593580 3.918723 5.940848 48 H 4.619322 3.528045 4.881542 3.307629 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258960 0.000000 8 N 4.481099 6.442493 0.000000 9 N 9.225393 11.341011 7.628534 0.000000 10 C 1.319571 1.359509 5.769038 10.034357 0.000000 11 C 2.201634 1.320710 5.661425 11.375779 2.088906 12 C 2.435627 3.602622 3.348325 10.005606 3.475080 13 C 3.281249 4.363690 2.969716 10.016212 4.256160 14 C 4.615476 5.856782 2.477403 10.048793 5.712233 15 C 5.708834 6.853196 3.164346 10.350613 6.722701 16 C 4.748343 6.427484 1.301726 8.885636 6.007466 17 C 6.098353 8.074267 2.308078 7.753206 7.415437 18 C 5.303477 7.402556 1.381215 6.860015 6.611385 19 C 8.299061 10.466106 6.487994 1.157935 9.189812 20 C 5.692464 7.917702 2.466477 5.385865 6.926915 21 C 6.609983 8.854398 3.731786 4.830900 7.808886 22 C 7.331593 9.585830 4.877068 3.508272 8.429489 23 C 7.242228 9.464764 5.082442 2.596089 8.247803 24 C 6.414690 8.593542 4.250725 3.508512 7.415334 25 C 5.583883 7.777495 2.869309 4.832060 6.710248 26 C 3.967589 4.256053 4.434073 11.371722 4.565314 27 C 4.310285 4.309750 5.216401 11.584434 4.639181 28 C 5.374079 4.838987 6.564863 12.913074 5.452583 29 C 6.066478 5.297359 7.223491 13.976969 6.131350 30 C 5.828445 5.249850 6.683816 13.809039 6.074943 31 C 4.846292 4.746955 5.348145 12.568743 5.339808 32 H 2.099641 2.152053 6.401898 9.771716 1.080743 33 H 3.229947 2.150827 6.134048 12.303758 3.150047 34 H 3.215934 4.977418 1.977846 8.181070 4.339054 35 H 5.108552 6.101098 3.321217 10.943587 6.142764 36 H 6.974707 8.973143 3.350916 7.706351 8.280804 37 H 6.980303 9.173961 4.068992 5.637116 8.203781 38 H 8.165827 10.403327 5.836386 3.487681 9.236021 39 H 6.666216 8.739996 4.893269 3.488166 7.546136 40 H 5.160705 7.247300 2.520744 5.647832 6.257562 41 H 4.110054 4.392298 4.984840 10.808139 4.448944 42 H 7.002953 6.004023 8.298574 14.987216 6.939123 43 H 6.625231 5.927500 7.431459 14.701566 6.848192 44 H 3.264347 3.970958 4.035019 10.905974 4.128848 45 H 2.521818 4.196699 2.733882 9.136933 3.756427 46 H 5.583579 6.871948 2.968282 9.612814 6.585062 47 H 6.623965 7.853664 3.464439 10.531234 7.699977 48 H 6.029584 6.830806 4.169361 11.308642 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525518 0.000000 13 C 3.339825 1.550133 0.000000 14 C 4.754935 2.547331 1.559956 0.000000 15 C 5.827329 3.914032 2.551063 1.534593 0.000000 16 C 5.435130 2.956870 2.518777 1.506668 2.483355 17 C 7.216313 4.762548 4.810554 3.914178 4.677912 18 C 6.681237 4.355785 4.268529 3.669718 4.344216 19 C 10.415553 8.933406 8.936736 8.922436 9.254722 20 C 7.408770 5.334243 5.287058 4.936513 5.475351 21 C 8.397876 6.367191 6.524109 6.143322 6.765144 22 C 9.284917 7.447087 7.593959 7.342786 7.879472 23 C 9.286189 7.636842 7.628247 7.536880 7.918236 24 C 8.403591 6.804659 6.607686 6.599915 6.859290 25 C 7.419032 5.607517 5.350714 5.237012 5.548654 26 C 3.205132 2.506593 1.523983 2.531171 3.006432 27 C 3.593372 3.568872 2.536988 3.623734 3.675325 28 C 4.221548 4.698884 3.806986 4.768848 4.683658 29 C 4.521240 5.054508 4.348136 5.121315 5.137268 30 C 4.213671 4.367950 3.843132 4.414483 4.679716 31 C 3.557989 3.090515 2.553825 3.112265 3.643415 32 H 3.132518 4.460997 5.181532 6.618903 7.568518 33 H 1.081515 2.856771 3.538035 4.810383 5.840133 34 H 4.350124 2.645685 1.931018 2.509180 3.071321 35 H 4.876520 2.762270 2.165301 1.092975 2.159886 36 H 8.138743 5.719079 5.868502 4.950113 5.679105 37 H 8.633137 6.514419 6.807146 6.304179 7.042450 38 H 10.123779 8.306767 8.554051 8.274213 8.860545 39 H 8.658638 7.269165 6.956853 7.080155 7.201946 40 H 6.865765 5.127100 4.638830 4.612707 4.771507 41 H 3.907221 3.820880 2.739722 3.875044 3.818970 42 H 5.344880 6.099534 5.431073 6.173094 6.106327 43 H 4.866547 5.044449 4.688200 5.085138 5.396905 44 H 2.735798 1.091203 2.188980 2.810374 4.234223 45 H 3.311979 1.091439 2.178576 2.765546 4.189086 46 H 6.001768 4.198299 2.769931 2.164905 1.091999 47 H 6.785678 4.710336 3.502144 2.169617 1.092011 48 H 5.788117 4.239782 2.812178 2.173164 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430089 0.000000 18 C 2.224404 1.367031 0.000000 19 C 7.737100 6.608772 5.702086 0.000000 20 C 3.595723 2.535412 1.474240 4.227931 0.000000 21 C 4.715928 3.024241 2.501924 3.721203 1.401056 22 C 5.973087 4.402264 3.774162 2.455045 2.421084 23 C 6.315425 5.195689 4.263941 1.438154 2.789777 24 C 5.539927 4.939384 3.765111 2.454975 2.421165 25 C 4.155722 3.758901 2.487245 3.722103 1.400460 26 C 3.861017 6.236300 5.758706 10.319310 6.777348 27 C 4.886683 7.252461 6.585215 10.595936 7.417483 28 C 6.136733 8.537697 7.935270 11.943175 8.798834 29 C 6.574813 8.974354 8.560525 12.967549 9.573610 30 C 5.854532 8.179452 7.946961 12.750076 9.092424 31 C 4.506647 6.814091 6.585693 11.490389 7.752089 32 H 6.803335 8.041385 7.146011 9.020452 7.254941 33 H 5.688023 7.593435 7.199379 11.312086 8.078439 34 H 2.488804 4.244421 3.228594 7.126983 3.829403 35 H 2.120836 4.259169 4.328749 9.803587 5.703636 36 H 3.488711 1.079882 2.209955 6.601539 2.936631 37 H 4.818115 2.734859 2.724670 4.588558 2.160833 38 H 6.861853 5.068374 4.649393 2.673603 3.405609 39 H 6.185302 5.879634 4.636445 2.673580 3.405819 40 H 3.776328 4.027452 2.685803 4.597539 2.150718 41 H 4.924844 7.180323 6.336985 9.863331 6.983859 42 H 7.639943 10.041096 9.638628 13.992603 10.647011 43 H 6.488368 8.720215 8.631105 13.624540 9.850649 44 H 3.342808 5.069544 4.941412 9.816929 6.063122 45 H 2.571795 3.923419 3.506004 8.053212 4.429713 46 H 2.756899 4.791153 4.173988 8.553648 5.068434 47 H 2.695037 4.494720 4.395747 9.426738 5.581086 48 H 3.437681 5.711748 5.399099 10.229111 6.520875 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429172 1.399073 0.000000 25 C 2.417290 2.791985 2.407332 1.386968 0.000000 26 C 8.038144 9.086500 9.048287 7.955120 6.740193 27 C 8.738853 9.656856 9.422235 8.215533 7.123210 28 C 10.120766 11.042737 10.790430 9.565370 8.493536 29 C 10.854699 11.875748 11.752162 10.585390 9.433415 30 C 10.305472 11.423922 11.461639 10.391015 9.153379 31 C 8.942544 10.082155 10.175562 9.153911 7.886967 32 H 8.055080 8.510754 8.220276 7.432611 6.915537 33 H 9.090206 10.064963 10.129886 9.235461 8.168754 34 H 5.154695 6.041312 5.872635 4.756474 3.573468 35 H 6.798242 8.069775 8.394587 7.545730 6.169671 36 H 2.924840 4.245394 5.261205 5.280056 4.283733 37 H 1.084662 2.135826 3.386934 3.876085 3.403846 38 H 2.149354 1.084013 2.156849 3.409665 3.875956 39 H 3.875746 3.409820 2.155886 1.084141 2.150506 40 H 3.397725 3.875756 3.392107 2.145306 1.083807 41 H 8.326462 9.129796 8.761510 7.499737 6.508675 42 H 11.933990 12.945436 12.795721 11.609571 10.477829 43 H 11.013539 12.184046 12.307455 11.285949 10.016290 44 H 7.009735 8.170537 8.489915 7.733045 6.498163 45 H 5.365026 6.456353 6.741849 6.029417 4.846936 46 H 6.425236 7.410886 7.280143 6.125073 4.893693 47 H 6.780446 7.934097 8.075762 7.110599 5.798354 48 H 7.825580 8.926403 8.915766 7.805189 6.523380 26 27 28 29 30 26 C 0.000000 27 C 1.394317 0.000000 28 C 2.403647 1.386385 0.000000 29 C 2.824509 2.432445 1.385467 0.000000 30 C 2.444380 2.791717 2.382213 1.391324 0.000000 31 C 1.394883 2.381542 2.718937 2.393308 1.384762 32 H 5.532924 5.462889 6.244196 7.014377 7.069417 33 H 3.045281 3.540241 3.908266 3.884769 3.429498 34 H 3.199723 3.616830 5.002715 5.884066 5.638952 35 H 2.743040 4.022246 4.969784 5.021801 4.066059 36 H 7.287357 8.326454 9.605251 10.008538 9.167165 37 H 8.326562 9.166075 10.530063 11.147917 10.474969 38 H 10.060446 10.675817 12.061938 12.863564 12.365128 39 H 8.191677 8.269847 9.571531 10.685968 10.631884 40 H 5.930691 6.197899 7.548682 8.540485 8.353523 41 H 2.150796 1.082289 2.146921 3.405933 3.873848 42 H 3.907504 3.405942 2.145306 1.083292 2.165892 43 H 3.410224 3.874687 3.380756 2.166436 1.083592 44 H 2.746688 3.990773 4.917902 4.969560 4.035290 45 H 3.457259 4.471186 5.688356 6.113851 5.417629 46 H 3.347377 3.694075 4.800117 5.516415 5.289812 47 H 4.007584 4.730944 5.656623 5.990087 5.435407 48 H 2.667850 3.178200 3.938670 4.280929 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375634 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434368 4.967829 4.926375 0.000000 35 H 2.796746 7.125182 4.719853 3.514816 0.000000 36 H 7.805889 8.862583 8.517772 5.285126 5.201979 37 H 9.093457 8.519987 9.255140 5.683720 6.805539 38 H 11.009743 9.279324 10.905201 7.065358 8.938869 39 H 9.467463 7.468016 9.521515 5.037121 8.088460 40 H 7.143412 6.521336 7.581946 2.782739 5.628298 41 H 3.371845 5.124622 4.129537 3.185818 4.516362 42 H 3.388286 7.772681 4.646784 6.937087 6.028549 43 H 2.134556 7.862611 3.941956 6.556738 4.534202 44 H 2.799885 5.165134 2.693953 3.631340 2.579766 45 H 4.099201 4.604746 3.798475 2.526347 3.094622 46 H 4.288377 7.320168 6.177616 2.623550 3.062938 47 H 4.442011 8.546088 6.759287 3.893347 2.514775 48 H 3.111589 7.776573 5.647262 3.725139 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304636 0.000000 38 H 4.709096 2.464152 0.000000 39 H 6.294474 4.960166 4.302349 0.000000 40 H 4.753773 4.298224 4.959743 2.479162 0.000000 41 H 8.257094 8.866356 10.171735 7.449334 5.535849 42 H 11.070750 12.231001 13.937597 11.671134 9.565570 43 H 9.656047 11.097341 13.092042 11.581064 9.260727 44 H 5.955537 7.009216 8.973139 8.261461 6.070485 45 H 4.829108 5.474862 7.277788 6.601165 4.538510 46 H 5.804365 6.860889 8.438091 6.353191 4.009081 47 H 5.388513 6.968755 8.867370 7.527353 5.132906 48 H 6.710716 8.105395 9.918104 8.070670 5.680551 41 42 43 44 45 41 H 0.000000 42 H 4.287035 0.000000 43 H 4.956936 2.528829 0.000000 44 H 4.485115 5.966880 4.506954 0.000000 45 H 4.552407 7.169277 6.066818 1.778050 0.000000 46 H 3.522560 6.479402 6.126610 4.755387 4.377762 47 H 4.895909 6.910548 6.020054 4.915162 4.848619 48 H 3.518317 5.183455 4.621830 4.442184 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776175 1.772804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722476 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8900391353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000045 -0.000021 0.000030 Rot= 1.000000 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 -0.000002311 -0.000001270 2 9 -0.000000768 -0.000001564 -0.000000711 3 9 0.000001429 0.000002751 0.000000718 4 8 -0.000000504 0.000000838 -0.000001006 5 7 0.000001927 -0.000000249 -0.000000432 6 7 -0.000004320 0.000003013 0.000002430 7 7 -0.000003367 0.000004976 0.000002611 8 7 0.000000654 -0.000000695 0.000000393 9 7 0.000001686 0.000001189 0.000000654 10 6 -0.000002645 -0.000001080 0.000000151 11 6 -0.000002009 0.000001658 0.000001101 12 6 -0.000004037 -0.000000257 0.000001464 13 6 0.000001248 0.000001029 -0.000001233 14 6 -0.000001669 -0.000003125 -0.000001113 15 6 0.000003382 -0.000000367 -0.000000949 16 6 0.000001080 -0.000001158 -0.000001784 17 6 0.000000575 -0.000002991 -0.000001913 18 6 0.000000593 -0.000001659 -0.000000167 19 6 0.000000895 0.000000646 -0.000000306 20 6 0.000001203 -0.000001095 -0.000000911 21 6 0.000000154 -0.000001357 -0.000000982 22 6 0.000001318 -0.000001359 0.000000010 23 6 0.000000297 0.000000774 -0.000000970 24 6 0.000002564 -0.000000073 0.000001293 25 6 -0.000000394 0.000000969 -0.000000054 26 6 -0.000000558 0.000000088 0.000001679 27 6 0.000000246 0.000002021 -0.000000168 28 6 0.000000756 0.000001507 0.000001575 29 6 -0.000000550 0.000000999 0.000000843 30 6 -0.000000527 0.000000360 -0.000000518 31 6 -0.000000331 -0.000000411 0.000001342 32 1 -0.000002901 0.000003111 0.000001786 33 1 -0.000002900 -0.000000006 0.000000999 34 1 0.000000601 0.000000596 0.000000487 35 1 0.000000137 -0.000001797 -0.000000719 36 1 0.000000008 -0.000003124 -0.000001505 37 1 -0.000000254 -0.000002359 -0.000001034 38 1 0.000000184 -0.000001273 -0.000000779 39 1 0.000001458 0.000001719 0.000000216 40 1 0.000001361 0.000000596 -0.000000152 41 1 0.000001208 0.000001712 0.000000488 42 1 0.000000025 0.000001554 0.000000474 43 1 -0.000000483 -0.000000490 -0.000000157 44 1 -0.000001169 -0.000000733 0.000000349 45 1 -0.000000953 -0.000000321 0.000000131 46 1 0.000001865 -0.000000395 -0.000000740 47 1 0.000001882 -0.000001614 -0.000001216 48 1 0.000001721 -0.000000240 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 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 0.000001977 RMS 0.000000434 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= -4.84D-10 DEPred=-5.06D-10 R= 9.57D-01 Trust test= 9.57D-01 RLast= 2.59D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00231 0.00310 0.00360 0.00729 Eigenvalues --- 0.00968 0.01128 0.01232 0.01339 0.01634 Eigenvalues --- 0.01773 0.01795 0.01869 0.02090 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02263 0.02267 0.02278 0.02393 Eigenvalues --- 0.02417 0.02490 0.02670 0.03352 0.04437 Eigenvalues --- 0.04576 0.04829 0.05096 0.05443 0.05567 Eigenvalues --- 0.05602 0.05680 0.05940 0.06750 0.06912 Eigenvalues --- 0.07621 0.08513 0.08578 0.09572 0.12732 Eigenvalues --- 0.15345 0.15608 0.15754 0.15968 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16025 0.16069 0.16238 0.16915 0.17481 Eigenvalues --- 0.18951 0.19691 0.20890 0.22008 0.22209 Eigenvalues --- 0.22646 0.22896 0.23241 0.23571 0.23971 Eigenvalues --- 0.24420 0.24596 0.24825 0.24859 0.25001 Eigenvalues --- 0.25019 0.25244 0.25528 0.25945 0.26316 Eigenvalues --- 0.28539 0.29271 0.29814 0.30695 0.31757 Eigenvalues --- 0.32490 0.33132 0.34507 0.34572 0.34624 Eigenvalues --- 0.34690 0.34770 0.34891 0.35166 0.35386 Eigenvalues --- 0.35462 0.35494 0.35545 0.35561 0.35599 Eigenvalues --- 0.35662 0.35791 0.35885 0.36113 0.36665 Eigenvalues --- 0.39341 0.39855 0.40341 0.41952 0.42535 Eigenvalues --- 0.43093 0.43527 0.45754 0.45804 0.46641 Eigenvalues --- 0.46788 0.46939 0.47328 0.47591 0.47797 Eigenvalues --- 0.47927 0.48413 0.50174 0.51852 0.52630 Eigenvalues --- 0.53557 0.53929 0.55507 0.56105 0.60153 Eigenvalues --- 0.65104 0.68250 1.30005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.08465217D-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= 1.37257521D-03 Quartic linear search produced a step of -0.05693. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00001 0.00001 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00001 0.00001 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 0.00000 -0.00000 0.00000 0.00000 1.86855 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14318 -0.00000 0.00000 -0.00001 -0.00001 2.14317 A14 2.21345 0.00000 -0.00000 0.00001 0.00001 2.21346 A15 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 -0.00000 0.00001 0.00001 1.93278 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86736 -0.00000 0.00000 -0.00001 -0.00001 1.86736 A24 1.91951 0.00000 -0.00000 0.00001 0.00001 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93814 -0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00001 -0.00001 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00001 0.00001 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91766 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89911 0.00000 -0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 0.00000 0.00000 1.98793 A40 2.13714 -0.00000 0.00000 -0.00001 -0.00001 2.13713 A41 2.15793 0.00000 -0.00000 0.00001 0.00001 2.15793 A42 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 0.00000 0.00000 2.09409 A57 2.09022 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0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 -0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 -0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05548 A83 2.14913 -0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 -0.00027 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00717 0.00000 0.00000 0.00001 0.00001 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23796 0.00000 0.00000 -0.00002 -0.00002 1.23794 D6 -0.88177 -0.00000 0.00000 -0.00003 -0.00003 -0.88180 D7 -2.98000 -0.00000 0.00000 -0.00003 -0.00002 -2.98002 D8 0.00621 -0.00000 -0.00000 -0.00002 -0.00002 0.00618 D9 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.079865D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947851 6.665245 2 9 0 -2.011091 10.803288 2.889592 3 9 0 2.350953 9.528661 -0.056969 4 8 0 1.107012 8.410723 4.442790 5 7 0 1.133971 11.171145 5.057331 6 7 0 2.182963 10.901998 5.860210 7 7 0 2.700876 12.556644 4.412168 8 7 0 -0.483141 7.355957 6.490740 9 7 0 3.712764 4.224442 12.038945 10 6 0 3.095326 11.756952 5.438409 11 6 0 1.461326 12.153718 4.198997 12 6 0 -0.086796 10.393111 5.138061 13 6 0 -0.044958 9.172893 4.182949 14 6 0 -1.330287 8.308149 4.366307 15 6 0 -1.303729 7.079565 3.447149 16 6 0 -1.463345 7.861032 5.798938 17 6 0 -2.194663 7.256158 8.036040 18 6 0 -0.876018 7.013167 7.769762 19 6 0 2.938088 4.697803 11.320182 20 6 0 0.107447 6.424294 8.696806 21 6 0 -0.143002 6.371716 10.074293 22 6 0 0.779600 5.803401 10.938313 23 6 0 1.975745 5.285377 10.427467 24 6 0 2.242370 5.339967 9.055121 25 6 0 1.310126 5.907373 8.199168 26 6 0 0.061344 9.664374 2.744316 27 6 0 1.175577 9.352823 1.966149 28 6 0 1.266279 9.841948 0.672089 29 6 0 0.287233 10.640495 0.103482 30 6 0 -0.829281 10.957334 0.870808 31 6 0 -0.919822 10.467433 2.162847 32 1 0 4.075937 11.809896 5.889635 33 1 0 0.773196 12.537894 3.458348 34 1 0 0.973101 7.974707 5.303989 35 1 0 -2.195476 8.928510 4.118934 36 1 0 -2.751160 7.051749 8.938632 37 1 0 -1.057087 6.792209 10.479416 38 1 0 0.584382 5.765833 12.003940 39 1 0 3.171323 4.937208 8.667575 40 1 0 1.505744 5.947128 7.133903 41 1 0 1.965755 8.735907 2.374050 42 1 0 0.400683 11.001961 -0.911404 43 1 0 -1.628445 11.578178 0.483432 44 1 0 -0.935190 11.038192 4.903927 45 1 0 -0.171161 10.053158 6.171769 46 1 0 -0.415874 6.479009 3.655731 47 1 0 -2.191660 6.465491 3.611405 48 1 0 -1.283278 7.386188 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828586 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660334 4.226034 4.800522 0.000000 5 N 5.455304 3.837424 5.507709 2.828129 0.000000 6 N 5.988005 5.140467 6.076783 3.061569 1.348124 7 N 7.641795 5.253106 5.409650 4.441846 2.188842 8 N 2.555501 5.214114 7.458232 2.799146 4.384675 9 N 9.343794 12.639398 13.277817 9.056294 10.180854 10 C 7.260711 5.786315 5.976500 4.017698 2.082139 11 C 6.583808 3.949162 5.078938 3.767624 1.345120 12 C 4.072376 2.987770 5.803295 2.416287 1.449871 13 C 4.022138 2.862977 4.883019 1.405510 2.479401 14 C 2.842665 2.978238 5.882734 2.440656 3.840160 15 C 3.723346 3.831102 5.624377 2.928303 5.027533 16 C 1.734084 4.173869 7.184810 2.957707 4.272339 17 C 1.716941 6.253139 9.556343 5.014531 5.939666 18 C 2.539520 6.282473 8.831692 4.117562 5.355942 19 C 8.188669 11.525891 12.374227 8.027274 9.185984 20 C 3.984498 7.575455 9.555051 4.800175 6.068947 21 C 4.696626 8.645722 10.900853 6.118325 7.059397 22 C 6.071652 9.877688 11.715073 7.006935 7.970207 23 C 6.755328 10.156858 11.316786 6.807264 8.011817 24 C 6.293538 9.271113 10.029314 5.656162 7.156361 25 C 4.977573 7.949344 9.075288 4.518672 6.132656 26 C 5.240888 2.369223 3.620487 2.355818 2.961574 27 C 6.417431 3.620973 2.346366 2.650661 3.586562 28 C 7.575783 4.072180 1.343946 4.036330 4.584170 29 C 7.802000 3.615413 2.349650 4.947072 5.053630 30 C 6.869158 2.344333 3.607736 4.795156 4.628936 31 C 5.549283 1.353450 4.062861 3.679165 3.618192 32 H 8.066217 6.860425 6.598614 4.739436 3.123443 33 H 6.731418 3.329354 4.888993 4.256066 2.134223 34 H 4.164946 4.768184 5.749185 0.974528 3.209975 35 H 2.834522 2.249461 6.202287 3.358484 4.122526 36 H 2.452788 7.156300 10.634261 6.078232 6.864996 37 H 4.417689 8.637378 11.406942 6.613907 7.305808 38 H 6.771034 10.732370 12.757162 8.027426 8.819004 39 H 7.120634 9.728997 9.893034 5.845980 7.486429 40 H 4.918574 7.346060 8.077772 3.670201 5.633890 41 H 6.582416 4.511669 2.585863 2.263376 3.717828 42 H 8.834461 4.505963 2.589251 5.990060 6.015990 43 H 7.292131 2.556654 4.508676 5.761251 5.358840 44 H 4.094452 2.295710 6.139048 3.359588 2.079096 45 H 3.531331 3.836759 6.740426 2.705677 2.048229 46 H 4.207448 4.672374 5.544353 2.582666 5.136403 47 H 3.481139 4.401148 6.593581 3.918720 5.940850 48 H 4.619315 3.528029 4.881544 3.307619 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442481 0.000000 9 N 9.225336 11.340954 7.628537 0.000000 10 C 1.319571 1.359511 5.769020 10.034292 0.000000 11 C 2.201634 1.320710 5.661409 11.375728 2.088905 12 C 2.435625 3.602625 3.348303 10.005565 3.475079 13 C 3.281257 4.363704 2.969707 10.016203 4.256164 14 C 4.615488 5.856798 2.477406 10.048801 5.712241 15 C 5.708843 6.853212 3.164365 10.350647 6.722705 16 C 4.748346 6.427490 1.301726 8.885639 6.007467 17 C 6.098361 8.074274 2.308077 7.753209 7.415445 18 C 5.303467 7.402549 1.381215 6.860017 6.611375 19 C 8.299009 10.466055 6.487996 1.157936 9.189753 20 C 5.692440 7.917683 2.466478 5.385866 6.926890 21 C 6.609998 8.854413 3.731792 4.830898 7.808902 22 C 7.331593 9.585831 4.877074 3.508270 8.429490 23 C 7.242183 9.464722 5.082444 2.596089 8.247754 24 C 6.414606 8.593466 4.250726 3.508513 7.415243 25 C 5.583803 7.777426 2.869308 4.832061 6.710165 26 C 3.967591 4.256064 4.434066 11.371713 4.565311 27 C 4.310276 4.309757 5.216392 11.584422 4.639166 28 C 5.374069 4.838990 6.564855 12.913059 5.452565 29 C 6.066473 5.297365 7.223485 13.976955 6.131339 30 C 5.828449 5.249860 6.683814 13.809030 6.074942 31 C 4.846299 4.746967 5.348143 12.568735 5.339811 32 H 2.099641 2.152054 6.401882 9.771644 1.080743 33 H 3.229944 2.150830 6.134025 12.303707 3.150048 34 H 3.215927 4.977419 1.977844 8.181068 4.339043 35 H 5.108564 6.101115 3.321216 10.943588 6.142775 36 H 6.974717 8.973151 3.350915 7.706356 8.280815 37 H 6.980356 9.174012 4.069001 5.637113 8.203838 38 H 8.165848 10.403348 5.836392 3.487677 9.236046 39 H 6.666099 8.739886 4.893266 3.488170 7.546005 40 H 5.160588 7.247198 2.520738 5.647833 6.257438 41 H 4.110042 4.392306 4.984826 10.808125 4.448926 42 H 7.002948 6.004027 8.298568 14.987201 6.939110 43 H 6.625239 5.927510 7.431462 14.701559 6.848195 44 H 3.264339 3.970957 4.034995 10.905923 4.128844 45 H 2.521806 4.196693 2.733856 9.136879 3.756418 46 H 5.583594 6.871970 2.968305 9.612856 6.585070 47 H 6.623976 7.853678 3.464468 10.531285 7.699982 48 H 6.029586 6.830815 4.169375 11.308675 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339831 1.550136 0.000000 14 C 4.754945 2.547341 1.559959 0.000000 15 C 5.827335 3.914039 2.551064 1.534593 0.000000 16 C 5.435132 2.956868 2.518773 1.506667 2.483361 17 C 7.216318 4.762548 4.810552 3.914175 4.677913 18 C 6.681228 4.355771 4.268525 3.669720 4.344230 19 C 10.415506 8.933368 8.936727 8.922443 9.254753 20 C 7.408750 5.334220 5.287052 4.936517 5.475372 21 C 8.397888 6.367194 6.524119 6.143331 6.765159 22 C 9.284915 7.447080 7.593965 7.342795 7.879492 23 C 9.286150 7.636808 7.628239 7.536886 7.918264 24 C 8.403521 6.804603 6.607665 6.599920 6.859327 25 C 7.418967 5.607461 5.350691 5.237015 5.548690 26 C 3.205133 2.506595 1.523981 2.531174 3.006432 27 C 3.593365 3.568867 2.536983 3.623736 3.675326 28 C 4.221540 4.698883 3.806983 4.768852 4.683659 29 C 4.521237 5.054512 4.348133 5.121318 5.137265 30 C 4.213675 4.367961 3.843134 4.414489 4.679714 31 C 3.557995 3.090527 2.553827 3.112271 3.643414 32 H 3.132517 4.460996 5.181539 6.618914 7.568525 33 H 1.081515 2.856767 3.538030 4.810382 5.840128 34 H 4.350116 2.645674 1.931016 2.509188 3.071333 35 H 4.876534 2.762284 2.165305 1.092974 2.159885 36 H 8.138751 5.719080 5.868501 4.950109 5.679104 37 H 8.633183 6.514448 6.807170 6.304190 7.042457 38 H 10.123796 8.306773 8.554065 8.274222 8.860561 39 H 8.658539 7.269090 6.956820 7.080157 7.201988 40 H 6.865669 5.127020 4.638789 4.612708 4.771552 41 H 3.907213 3.820870 2.739716 3.875044 3.818971 42 H 5.344877 6.099538 5.431070 6.173097 6.106324 43 H 4.866554 5.044466 4.688204 5.085146 5.396904 44 H 2.735802 1.091202 2.188987 2.810387 4.234236 45 H 3.311978 1.091438 2.178577 2.765560 4.189095 46 H 6.001778 4.198308 2.769936 2.164907 1.091999 47 H 6.785683 4.710343 3.502144 2.169615 1.092011 48 H 5.788115 4.239783 2.812173 2.173160 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430087 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737103 6.608774 5.702086 0.000000 20 C 3.595726 2.535413 1.474240 4.227931 0.000000 21 C 4.715933 3.024239 2.501926 3.721201 1.401057 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315427 5.195691 4.263942 1.438154 2.789777 24 C 5.539929 4.939390 3.765114 2.454975 2.421167 25 C 4.155723 3.758906 2.487246 3.722102 1.400459 26 C 3.861014 6.236298 5.758702 10.319300 6.777343 27 C 4.886677 7.252455 6.585208 10.595923 7.417474 28 C 6.136730 8.537693 7.935264 11.943160 8.798826 29 C 6.574812 8.974354 8.560521 12.967535 9.573604 30 C 5.854536 8.179458 7.946963 12.750067 9.092423 31 C 4.506650 6.814096 6.585694 11.490382 7.752088 32 H 6.803337 8.041393 7.146002 9.020389 7.254917 33 H 5.688015 7.593431 7.199362 11.312039 8.078414 34 H 2.488807 4.244425 3.228596 7.126980 3.829405 35 H 2.120834 4.259164 4.328747 9.803587 5.703635 36 H 3.488709 1.079882 2.209956 6.601544 2.936634 37 H 4.818123 2.734852 2.724671 4.588556 2.160834 38 H 6.861858 5.068371 4.649395 2.673602 3.405609 39 H 6.185302 5.879640 4.636446 2.673581 3.405820 40 H 3.776328 4.027459 2.685805 4.597538 2.150718 41 H 4.924834 7.180311 6.336973 9.863316 6.983846 42 H 7.639943 10.041097 9.638625 13.992589 10.647005 43 H 6.488377 8.720226 8.631111 13.624534 9.850652 44 H 3.342804 5.069535 4.941391 9.816881 6.063091 45 H 2.571800 3.923426 3.505987 8.053161 4.429682 46 H 2.756904 4.791154 4.174004 8.553687 5.068461 47 H 2.695047 4.494726 4.395771 9.426785 5.581120 48 H 3.437682 5.711747 5.399109 10.229140 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791633 2.429173 1.399072 0.000000 25 C 2.417289 2.791985 2.407331 1.386969 0.000000 26 C 8.038153 9.086506 9.048279 7.955100 6.740172 27 C 8.738858 9.656859 9.422223 8.215508 7.123185 28 C 10.120772 11.042739 10.790416 9.565344 8.493511 29 C 10.854706 11.875751 11.752150 10.585367 9.433393 30 C 10.305485 11.423930 11.461632 10.390997 9.153362 31 C 8.942557 10.082164 10.175557 9.153895 7.886951 32 H 8.055098 8.510756 8.220223 7.432513 6.915449 33 H 9.090209 10.064955 10.129845 9.235393 8.168689 34 H 5.154713 6.041326 5.872633 4.756457 3.573446 35 H 6.798245 8.069777 8.394587 7.545730 6.169669 36 H 2.924835 4.245393 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876086 3.403846 38 H 2.149353 1.084012 2.156849 3.409666 3.875955 39 H 3.875747 3.409821 2.155886 1.084140 2.150506 40 H 3.397725 3.875755 3.392106 2.145306 1.083807 41 H 8.326464 9.129795 8.761495 7.499709 6.508645 42 H 11.933998 12.945439 12.795709 11.609548 10.477808 43 H 11.013555 12.184058 12.307452 11.285935 10.016278 44 H 7.009725 8.170517 8.489872 7.732985 6.498105 45 H 5.365025 6.456339 6.741803 6.029346 4.846864 46 H 6.425255 7.410911 7.280179 6.125119 4.893737 47 H 6.780466 7.934125 8.075806 7.110658 5.798411 48 H 7.825593 8.926422 8.915792 7.805223 6.523412 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403649 1.386385 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382215 1.391323 0.000000 31 C 1.394883 2.381542 2.718939 2.393307 1.384762 32 H 5.532924 5.462878 6.244180 7.014367 7.069417 33 H 3.045274 3.540232 3.908259 3.884766 3.429499 34 H 3.199719 3.616819 5.002704 5.884056 5.638949 35 H 2.743048 4.022254 4.969795 5.021812 4.066073 36 H 7.287355 8.326448 9.605247 10.008537 9.167170 37 H 8.326584 9.166093 10.530081 11.147938 10.474995 38 H 10.060458 10.675826 12.061946 12.863574 12.365143 39 H 8.191645 8.269810 9.571492 10.685932 10.631854 40 H 5.930656 6.197859 7.548643 8.540450 8.353495 41 H 2.150797 1.082289 2.146920 3.405931 3.873848 42 H 3.907504 3.405940 2.145306 1.083293 2.165891 43 H 3.410225 3.874686 3.380757 2.166434 1.083592 44 H 2.746703 3.990782 4.917918 4.969583 4.035320 45 H 3.457260 4.471176 5.688350 6.113853 5.417642 46 H 3.347382 3.694078 4.800117 5.516412 5.289811 47 H 4.007583 4.730945 5.656623 5.990083 5.435403 48 H 2.667846 3.178200 3.938671 4.280923 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375638 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434367 4.967822 4.926361 0.000000 35 H 2.796758 7.125194 4.719857 3.514822 0.000000 36 H 7.805893 8.862596 8.517769 5.285130 5.201971 37 H 9.093483 8.520048 9.255174 5.683750 6.805545 38 H 11.009758 9.279352 10.905210 7.065378 8.938873 39 H 9.467435 7.467872 9.521422 5.037091 8.088457 40 H 7.143383 6.521207 7.581855 2.782691 5.628295 41 H 3.371846 5.124609 4.129528 3.185802 4.516366 42 H 3.388285 7.772669 4.646783 6.937078 6.028561 43 H 2.134558 7.862614 3.941961 6.556738 4.534219 44 H 2.799914 5.165128 2.693954 3.631331 2.579786 45 H 4.099216 4.604734 3.798471 2.526329 3.094643 46 H 4.288379 7.320181 6.177616 2.623569 3.062939 47 H 4.442008 8.546097 6.759281 3.893364 2.514769 48 H 3.111579 7.776573 5.647250 3.725146 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709090 2.464151 0.000000 39 H 6.294486 4.960166 4.302350 0.000000 40 H 4.753785 4.298224 4.959742 2.479161 0.000000 41 H 8.257083 8.866370 10.171741 7.449293 5.535802 42 H 11.070750 12.231022 13.937608 11.671097 9.565535 43 H 9.656058 11.097371 13.092061 11.581038 9.260704 44 H 5.955529 7.009231 8.973130 8.261386 6.070411 45 H 4.829118 5.474895 7.277789 6.601074 4.538413 46 H 5.804364 6.860899 8.438111 6.353244 4.009138 47 H 5.388515 6.968758 8.867389 7.527422 5.132981 48 H 6.710713 8.105402 9.918119 8.070708 5.680589 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485118 5.966904 4.506990 0.000000 45 H 4.552388 7.169280 6.066839 1.778049 0.000000 46 H 3.522564 6.479397 6.126609 4.755400 4.377770 47 H 4.895910 6.910543 6.020049 4.915173 4.848632 48 H 3.518320 5.183448 4.621820 4.442194 4.752212 46 47 48 46 H 0.000000 47 H 1.776390 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722480 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904148101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000007 -0.000013 0.000019 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1444 956. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1638 131. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003086 -0.000001568 2 9 -0.000000268 -0.000001592 0.000000080 3 9 0.000001705 0.000002748 0.000000359 4 8 0.000000670 -0.000000004 0.000000505 5 7 -0.000000893 0.000001684 0.000000441 6 7 -0.000001601 0.000000008 -0.000000072 7 7 -0.000001927 0.000001037 0.000000613 8 7 -0.000000179 -0.000001041 -0.000000142 9 7 0.000000849 0.000001494 -0.000000214 10 6 -0.000003770 0.000003715 0.000003333 11 6 -0.000003457 0.000001419 0.000002317 12 6 -0.000002514 -0.000001830 0.000000166 13 6 -0.000000516 0.000001824 -0.000000888 14 6 0.000000746 -0.000001691 -0.000000628 15 6 0.000002535 -0.000000249 -0.000000354 16 6 0.000000810 -0.000001510 -0.000000952 17 6 0.000000105 -0.000002641 -0.000001110 18 6 0.000000710 -0.000001641 -0.000000452 19 6 0.000002058 0.000000296 0.000000856 20 6 0.000001127 -0.000001085 -0.000000543 21 6 0.000000311 -0.000001369 -0.000001483 22 6 0.000001235 -0.000001268 -0.000000733 23 6 0.000000221 0.000000583 -0.000000614 24 6 0.000001492 0.000000566 0.000000848 25 6 -0.000000008 0.000000664 -0.000000039 26 6 -0.000000745 0.000000456 0.000000406 27 6 0.000001128 0.000001533 -0.000000165 28 6 -0.000000732 0.000001888 0.000002073 29 6 0.000000554 0.000001169 -0.000000191 30 6 -0.000000169 -0.000000029 0.000000049 31 6 -0.000000960 -0.000000406 0.000001163 32 1 -0.000002768 0.000003035 0.000001785 33 1 -0.000002482 0.000000653 0.000000837 34 1 0.000000507 0.000000590 0.000000232 35 1 -0.000000070 -0.000001358 -0.000000987 36 1 0.000000152 -0.000003188 -0.000001366 37 1 -0.000000362 -0.000002188 -0.000000942 38 1 0.000000218 -0.000001324 -0.000000608 39 1 0.000001667 0.000001623 0.000000263 40 1 0.000001405 0.000000647 -0.000000286 41 1 0.000000792 0.000002166 0.000000350 42 1 -0.000000023 0.000001492 0.000000668 43 1 -0.000000792 -0.000000474 -0.000000040 44 1 -0.000001986 -0.000000437 -0.000000555 45 1 -0.000001138 -0.000000383 0.000000344 46 1 0.000002043 -0.000000192 -0.000000797 47 1 0.000001912 -0.000001770 -0.000001273 48 1 0.000001943 -0.000000538 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003770 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001978 RMS 0.000000354 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= -2.37D-10 DEPred=-2.08D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.43D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00220 0.00298 0.00364 0.00733 Eigenvalues --- 0.00963 0.01100 0.01172 0.01304 0.01640 Eigenvalues --- 0.01765 0.01795 0.01867 0.02085 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02200 Eigenvalues --- 0.02209 0.02213 0.02215 0.02222 0.02233 Eigenvalues --- 0.02243 0.02261 0.02267 0.02277 0.02396 Eigenvalues --- 0.02412 0.02492 0.02694 0.03571 0.04459 Eigenvalues --- 0.04821 0.04903 0.05114 0.05520 0.05581 Eigenvalues --- 0.05666 0.05920 0.06691 0.06826 0.07272 Eigenvalues --- 0.07620 0.08501 0.08588 0.09502 0.12799 Eigenvalues --- 0.15151 0.15603 0.15735 0.15969 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16026 0.16098 0.16185 0.16931 0.17399 Eigenvalues --- 0.18928 0.20131 0.20710 0.22010 0.22327 Eigenvalues --- 0.22638 0.22897 0.23314 0.23542 0.24057 Eigenvalues --- 0.24429 0.24600 0.24839 0.24846 0.24997 Eigenvalues --- 0.25059 0.25231 0.25581 0.25942 0.26605 Eigenvalues --- 0.28570 0.29341 0.29930 0.30609 0.31319 Eigenvalues --- 0.33122 0.33609 0.34461 0.34586 0.34610 Eigenvalues --- 0.34666 0.34797 0.34972 0.35308 0.35385 Eigenvalues --- 0.35492 0.35495 0.35547 0.35578 0.35602 Eigenvalues --- 0.35639 0.35795 0.36103 0.36313 0.37133 Eigenvalues --- 0.39356 0.39833 0.40749 0.41975 0.42528 Eigenvalues --- 0.43020 0.43501 0.45801 0.45966 0.46586 Eigenvalues --- 0.46805 0.46978 0.47314 0.47647 0.47707 Eigenvalues --- 0.48099 0.49684 0.50391 0.51538 0.52465 Eigenvalues --- 0.53534 0.53834 0.54759 0.56141 0.60246 Eigenvalues --- 0.64987 0.68569 1.30484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.00825803D-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= 1.38379933D-03 Quartic linear search produced a step of -0.13052. Iteration 1 RMS(Cart)= 0.00005014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93278 -0.00000 -0.00000 0.00000 0.00000 1.93278 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.864937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.947810 6.665225 2 9 0 -2.011081 10.803300 2.889630 3 9 0 2.350917 9.528671 -0.057000 4 8 0 1.107005 8.410686 4.442766 5 7 0 1.134010 11.171107 5.057321 6 7 0 2.182993 10.901956 5.860209 7 7 0 2.700924 12.556598 4.412169 8 7 0 -0.483143 7.355962 6.490740 9 7 0 3.712776 4.224518 12.038979 10 6 0 3.095359 11.756912 5.438421 11 6 0 1.461374 12.153678 4.198989 12 6 0 -0.086769 10.393090 5.138059 13 6 0 -0.044955 9.172876 4.182940 14 6 0 -1.330294 8.308149 4.366303 15 6 0 -1.303760 7.079575 3.447133 16 6 0 -1.463348 7.861025 5.798931 17 6 0 -2.194676 7.256126 8.036024 18 6 0 -0.876024 7.013158 7.769758 19 6 0 2.938097 4.697861 11.320208 20 6 0 0.107443 6.424300 8.696808 21 6 0 -0.143041 6.371662 10.074287 22 6 0 0.779565 5.803365 10.938314 23 6 0 1.975750 5.285416 10.427484 24 6 0 2.242408 5.340064 9.055148 25 6 0 1.310160 5.907452 8.199188 26 6 0 0.061339 9.664368 2.744312 27 6 0 1.175561 9.352818 1.966129 28 6 0 1.266253 9.841957 0.672074 29 6 0 0.287207 10.640518 0.103487 30 6 0 -0.829295 10.957359 0.870829 31 6 0 -0.919826 10.467443 2.162865 32 1 0 4.075967 11.809853 5.889654 33 1 0 0.773252 12.537850 3.458331 34 1 0 0.973100 7.974686 5.303974 35 1 0 -2.195476 8.928525 4.118940 36 1 0 -2.751179 7.051709 8.938611 37 1 0 -1.057159 6.792094 10.479399 38 1 0 0.584319 5.765752 12.003934 39 1 0 3.171391 4.937363 8.667614 40 1 0 1.505806 5.947251 7.133929 41 1 0 1.965739 8.735890 2.374012 42 1 0 0.400648 11.001995 -0.911396 43 1 0 -1.628457 11.578216 0.483470 44 1 0 -0.935156 11.038185 4.903935 45 1 0 -0.171127 10.053134 6.171766 46 1 0 -0.415921 6.478994 3.655715 47 1 0 -2.191708 6.465521 3.611378 48 1 0 -1.283297 7.386209 2.398962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828577 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660341 4.226026 4.800531 0.000000 5 N 5.455341 3.837416 5.507698 2.828132 0.000000 6 N 5.988038 5.140460 6.076797 3.061588 1.348123 7 N 7.641832 5.253110 5.409650 4.441858 2.188842 8 N 2.555500 5.214090 7.458248 2.799144 4.384655 9 N 9.343797 12.639363 13.277854 9.056296 10.180799 10 C 7.260745 5.786315 5.976529 4.017725 2.082138 11 C 6.583845 3.949162 5.078916 3.767625 1.345120 12 C 4.072410 2.987755 5.803290 2.416290 1.449872 13 C 4.022151 2.862967 4.883020 1.405509 2.479400 14 C 2.842661 2.978223 5.882737 2.440653 3.840160 15 C 3.723323 3.831089 5.624383 2.928298 5.027530 16 C 1.734084 4.173851 7.184816 2.957706 4.272341 17 C 1.716941 6.253121 9.556354 5.014539 5.939688 18 C 2.539521 6.282450 8.831709 4.117568 5.355940 19 C 8.188671 11.525857 12.374262 8.027276 9.185934 20 C 3.984498 7.575428 9.555074 4.800180 6.068927 21 C 4.696625 8.645709 10.900894 6.118354 7.059424 22 C 6.071652 9.877670 11.715117 7.006959 7.970217 23 C 6.755331 10.156826 11.316818 6.807267 8.011774 24 C 6.293542 9.271070 10.029329 5.656140 7.156272 25 C 4.977576 7.949300 9.075298 4.518645 6.132570 26 C 5.240893 2.369221 3.620487 2.355819 2.961570 27 C 6.417438 3.620972 2.346366 2.650669 3.586554 28 C 7.575784 4.072180 1.343946 4.036337 4.584160 29 C 7.801996 3.615414 2.349650 4.947076 5.053620 30 C 6.869152 2.344335 3.607737 4.795157 4.628928 31 C 5.549279 1.353449 4.062862 3.679163 3.618185 32 H 8.066250 6.860425 6.598658 4.739468 3.123441 33 H 6.731453 3.329353 4.888940 4.256053 2.134222 34 H 4.164956 4.768171 5.749199 0.974528 3.209958 35 H 2.834522 2.249441 6.202284 3.358481 4.122524 36 H 2.452786 7.156281 10.634272 6.078242 6.865023 37 H 4.417686 8.637380 11.406995 6.613953 7.305881 38 H 6.771033 10.732359 12.757216 8.027461 8.819039 39 H 7.120638 9.728943 9.893037 5.845939 7.486301 40 H 4.918580 7.346005 8.077762 3.670138 5.633756 41 H 6.582428 4.511667 2.585862 2.263388 3.717822 42 H 8.834455 4.505964 2.589252 5.990065 6.015980 43 H 7.292122 2.556658 4.508676 5.761252 5.358832 44 H 4.094489 2.295693 6.139037 3.359591 2.079097 45 H 3.531377 3.836743 6.740422 2.705679 2.048227 46 H 4.207416 4.672371 5.544382 2.582670 5.136410 47 H 3.481107 4.401122 6.593581 3.918721 5.940849 48 H 4.619297 3.528021 4.881536 3.307601 5.218783 6 7 8 9 10 6 N 0.000000 7 N 2.258963 0.000000 8 N 4.481063 6.442465 0.000000 9 N 9.225270 11.340884 7.628540 0.000000 10 C 1.319571 1.359511 5.769005 10.034218 0.000000 11 C 2.201634 1.320710 5.661391 11.375668 2.088904 12 C 2.435624 3.602626 3.348284 10.005525 3.475078 13 C 3.281265 4.363711 2.969702 10.016195 4.256178 14 C 4.615493 5.856803 2.477410 10.048809 5.712251 15 C 5.708851 6.853216 3.164387 10.350691 6.722720 16 C 4.748349 6.427494 1.301726 8.885643 6.007472 17 C 6.098380 8.074295 2.308076 7.753212 7.415463 18 C 5.303463 7.402547 1.381216 6.860019 6.611371 19 C 8.298949 10.465992 6.487999 1.157936 9.189687 20 C 5.692416 7.917661 2.466479 5.385868 6.926866 21 C 6.610026 8.854442 3.731798 4.830898 7.808931 22 C 7.331602 9.585841 4.877079 3.508269 8.429499 23 C 7.242132 9.464670 5.082447 2.596090 8.247699 24 C 6.414500 8.593361 4.250724 3.508515 7.415132 25 C 5.583702 7.777331 2.869304 4.832063 6.710063 26 C 3.967600 4.256072 4.434064 11.371711 4.565330 27 C 4.310290 4.309762 5.216401 11.584439 4.639192 28 C 5.374082 4.838994 6.564864 12.913080 5.452590 29 C 6.066482 5.297370 7.223486 13.976965 6.131360 30 C 5.828453 5.249866 6.683807 13.809024 6.074956 31 C 4.846302 4.746974 5.348132 12.568721 5.339823 32 H 2.099641 2.152053 6.401869 9.771562 1.080743 33 H 3.229944 2.150832 6.134003 12.303650 3.150048 34 H 3.215920 4.977410 1.977846 8.181068 4.339043 35 H 5.108565 6.101117 3.321216 10.943589 6.142779 36 H 6.974741 8.973177 3.350915 7.706361 8.280838 37 H 6.980434 9.174093 4.069010 5.637111 8.203919 38 H 8.165887 10.403389 5.836399 3.487675 9.236086 39 H 6.665945 8.739731 4.893262 3.488173 7.545841 40 H 5.160431 7.247052 2.520729 5.647835 6.257283 41 H 4.110061 4.392310 4.984844 10.808154 4.448956 42 H 7.002957 6.004032 8.298571 14.987215 6.939132 43 H 6.625240 5.927516 7.431452 14.701546 6.848205 44 H 3.264334 3.970956 4.034977 10.905879 4.128838 45 H 2.521795 4.196689 2.733832 9.136830 3.756407 46 H 5.583614 6.871988 2.968326 9.612904 6.585101 47 H 6.623986 7.853682 3.464507 10.531357 7.699998 48 H 6.029583 6.830807 4.169390 11.308712 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339830 1.550136 0.000000 14 C 4.754944 2.547340 1.559959 0.000000 15 C 5.827330 3.914037 2.551061 1.534592 0.000000 16 C 5.435134 2.956870 2.518774 1.506668 2.483362 17 C 7.216339 4.762564 4.810560 3.914175 4.677907 18 C 6.681225 4.355767 4.268527 3.669723 4.344243 19 C 10.415453 8.933331 8.936719 8.922451 9.254794 20 C 7.408730 5.334202 5.287051 4.936523 5.475396 21 C 8.397915 6.367212 6.524139 6.143340 6.765173 22 C 9.284925 7.447085 7.593979 7.342805 7.879514 23 C 9.286105 7.636776 7.628233 7.536894 7.918301 24 C 8.403429 6.804537 6.607639 6.599925 6.859376 25 C 7.418880 5.607394 5.350662 5.237018 5.548736 26 C 3.205128 2.506591 1.523980 2.531171 3.006428 27 C 3.593350 3.568863 2.536984 3.623738 3.675329 28 C 4.221523 4.698876 3.806983 4.768852 4.683661 29 C 4.521223 5.054503 4.348131 5.121314 5.137262 30 C 4.213667 4.367951 3.843129 4.414481 4.679708 31 C 3.557991 3.090517 2.553822 3.112262 3.643406 32 H 3.132516 4.460995 5.181556 6.618926 7.568547 33 H 1.081515 2.856767 3.538018 4.810373 5.840109 34 H 4.350100 2.645662 1.931014 2.509193 3.071347 35 H 4.876532 2.762281 2.165304 1.092975 2.159884 36 H 8.138778 5.719100 5.868510 4.950107 5.679096 37 H 8.633258 6.514502 6.807208 6.304203 7.042458 38 H 10.123833 8.306796 8.554089 8.274234 8.860576 39 H 8.658404 7.268998 6.956778 7.080159 7.202046 40 H 6.865536 5.126918 4.638735 4.612707 4.771612 41 H 3.907198 3.820871 2.739721 3.875051 3.818978 42 H 5.344862 6.099529 5.431068 6.173093 6.106322 43 H 4.866549 5.044455 4.688199 5.085138 5.396898 44 H 2.735805 1.091202 2.188988 2.810387 4.234234 45 H 3.311978 1.091438 2.178578 2.765563 4.189097 46 H 6.001785 4.198314 2.769943 2.164907 1.091999 47 H 6.785677 4.710342 3.502142 2.169613 1.092011 48 H 5.788097 4.239772 2.812160 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595727 2.535414 1.474240 4.227933 0.000000 21 C 4.715938 3.024235 2.501926 3.721201 1.401057 22 C 5.973096 4.402262 3.774165 2.455044 2.421086 23 C 6.315430 5.195694 4.263944 1.438154 2.789779 24 C 5.539930 4.939395 3.765115 2.454975 2.421167 25 C 4.155722 3.758912 2.487247 3.722103 1.400459 26 C 3.861013 6.236301 5.758704 10.319298 6.777343 27 C 4.886682 7.252464 6.585220 10.595940 7.417489 28 C 6.136732 8.537700 7.935274 11.943180 8.798840 29 C 6.574809 8.974352 8.560523 12.967545 9.573609 30 C 5.854528 8.179450 7.946957 12.750061 9.092417 31 C 4.506641 6.814089 6.585686 11.490369 7.752078 32 H 6.803344 8.041411 7.145999 9.020316 7.254893 33 H 5.688012 7.593450 7.199357 11.311988 8.078393 34 H 2.488811 4.244435 3.228604 7.126981 3.829410 35 H 2.120835 4.259163 4.328748 9.803588 5.703636 36 H 3.488709 1.079882 2.209957 6.601549 2.936636 37 H 4.818130 2.734840 2.724671 4.588555 2.160834 38 H 6.861864 5.068367 4.649395 2.673600 3.405610 39 H 6.185301 5.879647 4.636447 2.673582 3.405820 40 H 3.776324 4.027468 2.685806 4.597538 2.150717 41 H 4.924845 7.180330 6.336994 9.863345 6.983871 42 H 7.639939 10.041094 9.638628 13.992601 10.647012 43 H 6.488366 8.720214 8.631101 13.624521 9.850641 44 H 3.342806 5.069551 4.941385 9.816840 6.063072 45 H 2.571805 3.923450 3.505982 8.053115 4.429658 46 H 2.756898 4.791139 4.174012 8.553732 5.068484 47 H 2.695056 4.494725 4.395799 9.426854 5.581164 48 H 3.437682 5.711742 5.399119 10.229174 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038172 9.086521 9.048278 7.955082 6.740152 27 C 8.738891 9.656890 9.422239 8.215507 7.123180 28 C 10.120803 11.042770 10.790435 9.565346 8.493509 29 C 10.854726 11.875771 11.752158 10.585361 9.433383 30 C 10.305493 11.423937 11.461626 10.390979 9.153342 31 C 8.942562 10.082166 10.175544 9.153869 7.886923 32 H 8.055128 8.510765 8.220164 7.432393 6.915343 33 H 9.090233 10.064962 10.129802 9.235307 8.168609 34 H 5.154739 6.041347 5.872634 4.756436 3.573420 35 H 6.798249 8.069780 8.394588 7.545729 6.169667 36 H 2.924825 4.245389 5.261215 5.280078 4.283753 37 H 1.084662 2.135824 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156849 3.409664 3.875954 39 H 3.875746 3.409820 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392105 2.145306 1.083807 41 H 8.326509 9.129840 8.761523 7.499717 6.508649 42 H 11.934019 12.945461 12.795720 11.609546 10.477802 43 H 11.013556 12.184057 12.307439 11.285912 10.016254 44 H 7.009737 8.170517 8.489837 7.732921 6.498042 45 H 5.365043 6.456340 6.741762 6.029268 4.846785 46 H 6.425266 7.410932 7.280219 6.125174 4.893788 47 H 6.780489 7.934160 8.075869 7.110743 5.798493 48 H 7.825605 8.926440 8.915822 7.805262 6.523447 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403648 1.386384 0.000000 29 C 2.824507 2.432443 1.385468 0.000000 30 C 2.444379 2.791717 2.382215 1.391323 0.000000 31 C 1.394882 2.381541 2.718939 2.393307 1.384763 32 H 5.532948 5.462913 6.244217 7.014398 7.069437 33 H 3.045249 3.540191 3.908212 3.884725 3.429472 34 H 3.199720 3.616829 5.002713 5.884061 5.638949 35 H 2.743042 4.022252 4.969790 5.021802 4.066059 36 H 7.287358 8.326458 9.605253 10.008534 9.167161 37 H 8.326618 9.166139 10.530125 11.147970 10.475016 38 H 10.060483 10.675867 12.061987 12.863602 12.365157 39 H 8.191612 8.269793 9.571481 10.685914 10.631825 40 H 5.930615 6.197831 7.548622 8.540425 8.353461 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405940 2.145306 1.083293 2.165890 43 H 3.410224 3.874686 3.380756 2.166433 1.083591 44 H 2.746697 3.990776 4.917907 4.969568 4.035304 45 H 3.457257 4.471174 5.688345 6.113845 5.417632 46 H 3.347394 3.694101 4.800140 5.516430 5.289822 47 H 4.007573 4.730943 5.656617 5.990068 5.435382 48 H 2.667830 3.178187 3.938660 4.280912 3.910808 31 32 33 34 35 31 C 0.000000 32 H 6.375654 0.000000 33 H 2.971756 4.165241 0.000000 34 H 4.434363 4.967827 4.926338 0.000000 35 H 2.796745 7.125199 4.719849 3.514824 0.000000 36 H 7.805885 8.862617 8.517795 5.285142 5.201969 37 H 9.093503 8.520132 9.255242 5.683792 6.805552 38 H 11.009769 9.279396 10.905244 7.065409 8.938878 39 H 9.467397 7.467693 9.521297 5.037051 8.088453 40 H 7.143340 6.521047 7.581732 2.782626 5.628290 41 H 3.371846 5.124651 4.129488 3.185819 4.516369 42 H 3.388285 7.772702 4.646741 6.937084 6.028550 43 H 2.134559 7.862629 3.941942 6.556736 4.534205 44 H 2.799901 5.165120 2.693961 3.631322 2.579784 45 H 4.099206 4.604721 3.798473 2.526314 3.094645 46 H 4.288386 7.320219 6.177608 2.623592 3.062939 47 H 4.441988 8.546120 6.759259 3.893388 2.514761 48 H 3.111568 7.776584 5.647217 3.725148 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304588 0.000000 38 H 4.709080 2.464151 0.000000 39 H 6.294500 4.960165 4.302349 0.000000 40 H 4.753801 4.298223 4.959741 2.479160 0.000000 41 H 8.257102 8.866428 10.171796 7.449284 5.535780 42 H 11.070746 12.231054 13.937638 11.671085 9.565515 43 H 9.656044 11.097384 13.092067 11.581005 9.260669 44 H 5.955547 7.009278 8.973146 8.261298 6.070320 45 H 4.829146 5.474955 7.277811 6.600970 4.538297 46 H 5.804346 6.860895 8.438126 6.353311 4.009210 47 H 5.388510 6.968756 8.867412 7.527524 5.133087 48 H 6.710707 8.105404 9.918133 8.070755 5.680635 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485116 5.966888 4.506973 0.000000 45 H 4.552391 7.169272 6.066828 1.778050 0.000000 46 H 3.522591 6.479416 6.126618 4.755406 4.377776 47 H 4.895918 6.910528 6.020025 4.915168 4.848639 48 H 3.518308 5.183440 4.621814 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776178 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8911006393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000000 -0.000019 0.000023 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000002838 -0.000001295 2 9 -0.000000967 -0.000001106 -0.000000403 3 9 0.000001367 0.000002812 0.000000550 4 8 0.000001134 0.000000734 0.000000455 5 7 -0.000002159 0.000001182 0.000000308 6 7 -0.000001848 0.000001645 0.000001066 7 7 -0.000002471 0.000001672 0.000002008 8 7 0.000000193 -0.000000970 -0.000000506 9 7 0.000000767 0.000001461 -0.000000313 10 6 -0.000002124 0.000002510 0.000001503 11 6 -0.000003500 0.000000837 0.000002111 12 6 -0.000001350 -0.000001756 -0.000000156 13 6 -0.000001225 0.000001396 -0.000000137 14 6 0.000001222 -0.000001215 -0.000000393 15 6 0.000001835 -0.000000753 -0.000000364 16 6 0.000000249 -0.000001843 -0.000000520 17 6 -0.000000210 -0.000002823 -0.000001095 18 6 0.000000669 -0.000001244 -0.000000865 19 6 0.000002036 0.000000441 0.000000798 20 6 0.000000837 -0.000001021 -0.000000380 21 6 0.000000374 -0.000001374 -0.000001080 22 6 0.000000632 -0.000000945 -0.000000876 23 6 0.000000547 0.000000327 -0.000000327 24 6 0.000001060 0.000000889 0.000000122 25 6 0.000000860 0.000000146 -0.000000154 26 6 0.000000161 0.000000263 0.000000068 27 6 0.000000920 0.000001231 0.000000344 28 6 -0.000000537 0.000001946 0.000001493 29 6 0.000000604 0.000001299 -0.000000069 30 6 -0.000000290 -0.000000053 0.000000196 31 6 -0.000000791 -0.000000106 0.000000283 32 1 -0.000002697 0.000003004 0.000001923 33 1 -0.000002375 0.000000909 0.000000841 34 1 0.000000513 0.000000396 0.000000098 35 1 -0.000000057 -0.000001774 -0.000000680 36 1 0.000000133 -0.000003317 -0.000001350 37 1 -0.000000333 -0.000002126 -0.000000826 38 1 0.000000118 -0.000001291 -0.000000504 39 1 0.000001833 0.000001553 0.000000189 40 1 0.000001500 0.000000626 -0.000000281 41 1 0.000000806 0.000002123 0.000000549 42 1 0.000000017 0.000001446 0.000000716 43 1 -0.000000915 -0.000000479 0.000000002 44 1 -0.000001855 -0.000000696 -0.000000355 45 1 -0.000001436 -0.000000444 0.000000345 46 1 0.000002149 -0.000000109 -0.000000858 47 1 0.000002133 -0.000001799 -0.000001312 48 1 0.000001995 -0.000000764 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000977 RMS 0.000000190 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= 1.77D-11 DEPred=-3.86D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 1.60D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00237 0.00284 0.00376 0.00746 Eigenvalues --- 0.00936 0.01007 0.01188 0.01295 0.01637 Eigenvalues --- 0.01762 0.01795 0.01869 0.02086 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02214 0.02215 0.02224 0.02233 Eigenvalues --- 0.02243 0.02265 0.02269 0.02283 0.02403 Eigenvalues --- 0.02423 0.02493 0.02744 0.03581 0.04471 Eigenvalues --- 0.04865 0.04953 0.05117 0.05474 0.05591 Eigenvalues --- 0.05662 0.05931 0.06803 0.06904 0.07377 Eigenvalues --- 0.07630 0.08505 0.08641 0.09463 0.12779 Eigenvalues --- 0.15456 0.15641 0.15866 0.15969 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16033 0.16073 0.16286 0.16991 0.17650 Eigenvalues --- 0.18846 0.20043 0.20658 0.22009 0.22315 Eigenvalues --- 0.22740 0.22941 0.23378 0.23535 0.24084 Eigenvalues --- 0.24458 0.24631 0.24832 0.24904 0.24988 Eigenvalues --- 0.25046 0.25310 0.25761 0.25949 0.26587 Eigenvalues --- 0.28287 0.29315 0.30070 0.30658 0.31074 Eigenvalues --- 0.33120 0.33860 0.34432 0.34588 0.34621 Eigenvalues --- 0.34687 0.34900 0.34964 0.35361 0.35418 Eigenvalues --- 0.35494 0.35499 0.35546 0.35587 0.35608 Eigenvalues --- 0.35679 0.35800 0.36094 0.36276 0.37359 Eigenvalues --- 0.39416 0.39822 0.40283 0.41999 0.42548 Eigenvalues --- 0.43062 0.43929 0.45810 0.46127 0.46578 Eigenvalues --- 0.46974 0.47032 0.47425 0.47493 0.47647 Eigenvalues --- 0.48079 0.49805 0.49851 0.51158 0.52734 Eigenvalues --- 0.53130 0.53808 0.54263 0.56141 0.60232 Eigenvalues --- 0.65239 0.69679 1.30532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.94041083D-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= 1.41344719D-03 Quartic linear search produced a step of -0.65431. Iteration 1 RMS(Cart)= 0.00010578 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 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61897 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93278 -0.00000 -0.00000 -0.00000 -0.00000 1.93278 A19 1.91821 0.00000 -0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 0.00000 0.00000 1.88993 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 0.00000 1.89380 A39 1.98793 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0.00000 2.09022 A58 2.09128 0.00000 -0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 0.00000 -0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 -0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10660 -0.00000 -0.00000 0.00000 0.00000 2.10660 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 -0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 -0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 0.00000 2.10032 A72 2.06793 -0.00000 -0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 -0.00000 -0.00000 -0.00000 2.07379 A74 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A75 2.06234 -0.00000 -0.00000 -0.00000 -0.00000 2.06234 A76 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0.00000 0.00000 0.00000 0.00000 0.00116 D83 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D84 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 0.00000 0.00000 0.00001 -3.11655 D88 0.01583 0.00000 0.00000 0.00000 0.00000 0.01583 D89 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D90 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D91 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D93 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D94 0.00308 0.00000 -0.00000 0.00000 -0.00000 0.00308 D95 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.852118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962992 7.947883 6.665245 2 9 0 -2.011093 10.803266 2.889604 3 9 0 2.350957 9.528700 -0.056976 4 8 0 1.107032 8.410737 4.442793 5 7 0 1.133952 11.171165 5.057322 6 7 0 2.182951 10.902028 5.860196 7 7 0 2.700830 12.556696 4.412166 8 7 0 -0.483128 7.355938 6.490736 9 7 0 3.712729 4.224380 12.038956 10 6 0 3.095294 11.757010 5.438407 11 6 0 1.461286 12.153751 4.198996 12 6 0 -0.086805 10.393114 5.138053 13 6 0 -0.044946 9.172894 4.182946 14 6 0 -1.330263 8.308132 4.366300 15 6 0 -1.303676 7.079544 3.447152 16 6 0 -1.463325 7.861026 5.798933 17 6 0 -2.194645 7.256190 8.036045 18 6 0 -0.876006 7.013169 7.769764 19 6 0 2.938060 4.697751 11.320190 20 6 0 0.107449 6.424284 8.696810 21 6 0 -0.142962 6.371793 10.074306 22 6 0 0.779631 5.803464 10.938328 23 6 0 1.975727 5.285338 10.427473 24 6 0 2.242313 5.339841 9.055116 25 6 0 1.310078 5.907261 8.199163 26 6 0 0.061352 9.664376 2.744315 27 6 0 1.175588 9.352842 1.966145 28 6 0 1.266280 9.841971 0.672086 29 6 0 0.287222 10.640505 0.103482 30 6 0 -0.829293 10.957330 0.870812 31 6 0 -0.919824 10.467425 2.162852 32 1 0 4.075904 11.809969 5.889630 33 1 0 0.773149 12.537917 3.458349 34 1 0 0.973119 7.974714 5.303988 35 1 0 -2.195459 8.928478 4.118913 36 1 0 -2.751142 7.051798 8.938642 37 1 0 -1.057008 6.792369 10.479434 38 1 0 0.584444 5.765964 12.003963 39 1 0 3.171229 4.937004 8.667564 40 1 0 1.505665 5.946950 7.133889 41 1 0 1.965776 8.735935 2.374041 42 1 0 0.400664 11.001974 -0.911404 43 1 0 -1.628466 11.578165 0.483440 44 1 0 -0.935205 11.038184 4.903908 45 1 0 -0.171169 10.053167 6.171763 46 1 0 -0.415816 6.479000 3.655748 47 1 0 -2.191601 6.465459 3.611402 48 1 0 -1.283217 7.386161 2.398975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828539 0.000000 3 F 8.713512 5.416117 0.000000 4 O 4.660325 4.226026 4.800533 0.000000 5 N 5.455265 3.837403 5.507707 2.828133 0.000000 6 N 5.987972 5.140445 6.076773 3.061562 1.348124 7 N 7.641754 5.253088 5.409658 4.441858 2.188842 8 N 2.555500 5.214106 7.458248 2.799157 4.384699 9 N 9.343794 12.639403 13.277869 9.056319 10.180919 10 C 7.260675 5.786295 5.976506 4.017707 2.082138 11 C 6.583764 3.949144 5.078947 3.767637 1.345119 12 C 4.072336 2.987747 5.803294 2.416289 1.449872 13 C 4.022121 2.862966 4.883020 1.405510 2.479400 14 C 2.842663 2.978230 5.882732 2.440653 3.840160 15 C 3.723368 3.831110 5.624377 2.928291 5.027529 16 C 1.734083 4.173850 7.184814 2.957707 4.272336 17 C 1.716941 6.253103 9.556348 5.014530 5.939645 18 C 2.539520 6.282453 8.831707 4.117569 5.355950 19 C 8.188669 11.525894 12.374275 8.027298 9.186045 20 C 3.984497 7.575444 9.555077 4.800189 6.068975 21 C 4.696629 8.645681 10.900852 6.118310 7.059363 22 C 6.071655 9.877657 11.715083 7.006928 7.970194 23 C 6.755328 10.156856 11.316828 6.807286 8.011870 24 C 6.293534 9.271139 10.029386 5.656217 7.156477 25 C 4.977567 7.949369 9.075355 4.518731 6.132770 26 C 5.240869 2.369221 3.620487 2.355820 2.961569 27 C 6.417422 3.620972 2.346366 2.650670 3.586560 28 C 7.575768 4.072179 1.343947 4.036338 4.584164 29 C 7.801977 3.615414 2.349650 4.947078 5.053621 30 C 6.869126 2.344335 3.607736 4.795158 4.628923 31 C 5.549250 1.353449 4.062862 3.679164 3.618178 32 H 8.066186 6.860404 6.598618 4.739442 3.123442 33 H 6.731370 3.329337 4.889005 4.256081 2.134222 34 H 4.164938 4.768173 5.749195 0.974528 3.209986 35 H 2.834516 2.249449 6.202275 3.358483 4.122528 36 H 2.452790 7.156259 10.634265 6.078229 6.864967 37 H 4.417695 8.637309 11.406913 6.613866 7.305714 38 H 6.771040 10.732323 12.757155 8.027404 8.818955 39 H 7.120628 9.729045 9.893135 5.846060 7.486595 40 H 4.918563 7.346111 8.077870 3.670306 5.634068 41 H 6.582417 4.511668 2.585862 2.263389 3.717832 42 H 8.834436 4.505964 2.589252 5.990066 6.015981 43 H 7.292093 2.556657 4.508676 5.761252 5.358825 44 H 4.094410 2.295679 6.139036 3.359589 2.079094 45 H 3.531291 3.836735 6.740428 2.705681 2.048229 46 H 4.207470 4.672383 5.544368 2.582657 5.136400 47 H 3.481176 4.401153 6.593578 3.918712 5.940847 48 H 4.619333 3.528049 4.881535 3.307603 5.218791 6 7 8 9 10 6 N 0.000000 7 N 2.258963 0.000000 8 N 4.481107 6.442510 0.000000 9 N 9.225415 11.341047 7.628539 0.000000 10 C 1.319571 1.359511 5.769050 10.034390 0.000000 11 C 2.201634 1.320710 5.661434 11.375802 2.088904 12 C 2.435626 3.602625 3.348322 10.005608 3.475079 13 C 3.281249 4.363707 2.969719 10.016227 4.256165 14 C 4.615484 5.856800 2.477406 10.048803 5.712243 15 C 5.708830 6.853212 3.164348 10.350621 6.722701 16 C 4.748344 6.427489 1.301727 8.885641 6.007467 17 C 6.098345 8.074252 2.308077 7.753208 7.415427 18 C 5.303480 7.402561 1.381215 6.860017 6.611389 19 C 8.299084 10.466140 6.487997 1.157935 9.189844 20 C 5.692476 7.917719 2.466479 5.385867 6.926931 21 C 6.609964 8.854378 3.731786 4.830899 7.808868 22 C 7.331582 9.585820 4.877069 3.508269 8.429480 23 C 7.242249 9.464795 5.082445 2.596090 8.247833 24 C 6.414747 8.593615 4.250732 3.508514 7.415404 25 C 5.583939 7.777565 2.869316 4.832062 6.710315 26 C 3.967578 4.256065 4.434075 11.371739 4.565309 27 C 4.310266 4.309764 5.216406 11.584460 4.639170 28 C 5.374057 4.838994 6.564867 12.913100 5.452566 29 C 6.066460 5.297362 7.223492 13.976991 6.131335 30 C 5.828432 5.249850 6.683816 13.809055 6.074931 31 C 4.846282 4.746958 5.348144 12.568754 5.339800 32 H 2.099642 2.152052 6.401914 9.771758 1.080743 33 H 3.229944 2.150831 6.134046 12.303773 3.150047 34 H 3.215934 4.977438 1.977855 8.181091 4.339061 35 H 5.108566 6.101116 3.321221 10.943596 6.142778 36 H 6.974695 8.973120 3.350914 7.706352 8.280789 37 H 6.980258 9.173906 4.068987 5.637115 8.203732 38 H 8.165798 10.403293 5.836385 3.487675 9.235990 39 H 6.666298 8.740103 4.893275 3.488171 7.546238 40 H 5.160796 7.247409 2.520752 5.647836 6.257665 41 H 4.110037 4.392320 4.984848 10.808171 4.448937 42 H 7.002935 6.004025 8.298575 14.987240 6.939107 43 H 6.625222 5.927497 7.431461 14.701580 6.848181 44 H 3.264341 3.970949 4.035014 10.905967 4.128839 45 H 2.521809 4.196692 2.733881 9.136923 3.756417 46 H 5.583580 6.871975 2.968284 9.612823 6.585070 47 H 6.623966 7.853679 3.464448 10.531249 7.699981 48 H 6.029568 6.830812 4.169360 11.308649 6.893027 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754947 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551061 1.534591 0.000000 16 C 5.435129 2.956862 2.518772 1.506667 2.483360 17 C 7.216293 4.762524 4.810544 3.914175 4.677923 18 C 6.681235 4.355774 4.268529 3.669720 4.344224 19 C 10.415575 8.933408 8.936750 8.922445 9.254728 20 C 7.408778 5.334238 5.287065 4.936518 5.475358 21 C 8.397852 6.367163 6.524102 6.143323 6.765156 22 C 9.284901 7.447065 7.593957 7.342790 7.879484 23 C 9.286208 7.636843 7.628259 7.536887 7.918241 24 C 8.403647 6.804685 6.607715 6.599928 6.859291 25 C 7.419086 5.607544 5.350743 5.237024 5.548654 26 C 3.205137 2.506590 1.523979 2.531171 3.006433 27 C 3.593375 3.568866 2.536985 3.623735 3.675325 28 C 4.221546 4.698878 3.806982 4.768848 4.683659 29 C 4.521236 5.054503 4.348131 5.121312 5.137269 30 C 4.213667 4.367948 3.843129 4.414482 4.679721 31 C 3.557986 3.090512 2.553821 3.112265 3.643420 32 H 3.132516 4.460997 5.181539 6.618915 7.568521 33 H 1.081515 2.856765 3.538036 4.810384 5.840134 34 H 4.350134 2.645681 1.931018 2.509182 3.071313 35 H 4.876534 2.762287 2.165305 1.092975 2.159884 36 H 8.138717 5.719052 5.868491 4.950109 5.679118 37 H 8.633083 6.514370 6.807124 6.304174 7.042465 38 H 10.123743 8.306733 8.554041 8.274214 8.860559 39 H 8.658721 7.269207 6.956892 7.080170 7.201941 40 H 6.865853 5.127152 4.638877 4.612723 4.771498 41 H 3.907229 3.820876 2.739722 3.875046 3.818968 42 H 5.344876 6.099530 5.431068 6.173091 6.106328 43 H 4.866542 5.044451 4.688198 5.085140 5.396913 44 H 2.735792 1.091203 2.188985 2.810388 4.234235 45 H 3.311975 1.091439 2.178579 2.765563 4.189094 46 H 6.001786 4.198305 2.769937 2.164907 1.091999 47 H 6.785685 4.710340 3.502142 2.169613 1.092012 48 H 5.788116 4.239778 2.812167 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608774 5.702087 0.000000 20 C 3.595726 2.535412 1.474240 4.227931 0.000000 21 C 4.715929 3.024247 2.501926 3.721202 1.401056 22 C 5.973089 4.402270 3.774165 2.455044 2.421084 23 C 6.315428 5.195690 4.263942 1.438155 2.789777 24 C 5.539933 4.939383 3.765113 2.454975 2.421166 25 C 4.155727 3.758897 2.487244 3.722103 1.400458 26 C 3.861010 6.236288 5.758704 10.319324 6.777353 27 C 4.886680 7.252455 6.585218 10.595959 7.417494 28 C 6.136729 8.537690 7.935271 11.943198 8.798844 29 C 6.574806 8.974341 8.560522 12.967568 9.573616 30 C 5.854525 8.179436 7.946956 12.750089 9.092427 31 C 4.506639 6.814073 6.585686 11.490399 7.752089 32 H 6.803340 8.041380 7.146020 9.020494 7.254964 33 H 5.688010 7.593401 7.199364 11.312099 8.078436 34 H 2.488805 4.244424 3.228604 7.127003 3.829420 35 H 2.120835 4.259163 4.328750 9.803595 5.703640 36 H 3.488709 1.079882 2.209955 6.601540 2.936630 37 H 4.818113 2.734868 2.724670 4.588558 2.160832 38 H 6.861854 5.068381 4.649395 2.673600 3.405609 39 H 6.185308 5.879630 4.636445 2.673581 3.405819 40 H 3.776334 4.027442 2.685800 4.597540 2.150716 41 H 4.924844 7.180323 6.336993 9.863360 6.983876 42 H 7.639936 10.041084 9.638627 13.992623 10.647018 43 H 6.488363 8.720199 8.631101 13.624552 9.850651 44 H 3.342800 5.069512 4.941394 9.816922 6.063110 45 H 2.571798 3.923402 3.505993 8.053204 4.429704 46 H 2.756903 4.791165 4.173996 8.553655 5.068442 47 H 2.695049 4.494745 4.395765 9.426751 5.581102 48 H 3.437681 5.711755 5.399103 10.229116 6.520880 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038135 9.086496 9.048299 7.955150 6.740222 27 C 8.738850 9.656859 9.422255 8.215570 7.123245 28 C 10.120762 11.042739 10.790449 9.565407 8.493570 29 C 10.854690 11.875745 11.752176 10.585423 9.433445 30 C 10.305459 11.423915 11.461649 10.391043 9.153405 31 C 8.942529 10.082146 10.175569 9.153936 7.886990 32 H 8.055067 8.510750 8.220314 7.432692 6.915612 33 H 9.090172 10.064938 10.129895 9.235505 8.168795 34 H 5.154699 6.041320 5.872654 4.756509 3.573505 35 H 6.798241 8.069776 8.394593 7.545743 6.169683 36 H 2.924849 4.245402 5.261206 5.280052 4.283725 37 H 1.084662 2.135827 3.386934 3.876085 3.403844 38 H 2.149355 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145308 1.083807 41 H 8.326466 9.129805 8.761535 7.499780 6.508716 42 H 11.933982 12.945434 12.795737 11.609606 10.477861 43 H 11.013525 12.184038 12.307464 11.285976 10.016315 44 H 7.009698 8.170507 8.489908 7.733063 6.498182 45 H 5.364992 6.456325 6.741841 6.029433 4.846955 46 H 6.425250 7.410898 7.280149 6.125072 4.893691 47 H 6.780474 7.934123 8.075775 7.110600 5.798353 48 H 7.825588 8.926411 8.915770 7.805191 6.523381 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532920 5.462879 6.244179 7.014361 7.069405 33 H 3.045281 3.540245 3.908268 3.884769 3.429493 34 H 3.199719 3.616826 5.002710 5.884060 5.638948 35 H 2.743039 4.022245 4.969781 5.021795 4.066055 36 H 7.287343 8.326447 9.605242 10.008522 9.167145 37 H 8.326537 9.166057 10.530043 11.147892 10.474940 38 H 10.060434 10.675811 12.061930 12.863551 12.365111 39 H 8.191719 8.269899 9.571583 10.686015 10.631925 40 H 5.930738 6.197953 7.548734 8.540532 8.353566 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990774 4.917904 4.969564 4.035296 45 H 3.457257 4.471178 5.688349 6.113847 5.417630 46 H 3.347390 3.694089 4.800131 5.516428 5.289827 47 H 4.007581 4.730942 5.656620 5.990081 5.435404 48 H 2.667844 3.178191 3.938665 4.280926 3.910828 31 32 33 34 35 31 C 0.000000 32 H 6.375626 0.000000 33 H 2.971768 4.165240 0.000000 34 H 4.434364 4.967840 4.926377 0.000000 35 H 2.796744 7.125197 4.719855 3.514819 0.000000 36 H 7.805867 8.862574 8.517730 5.285129 5.201970 37 H 9.093426 8.519941 9.255076 5.683713 6.805532 38 H 11.009724 9.279297 10.905158 7.065360 8.938868 39 H 9.467500 7.468133 9.521585 5.037163 8.088475 40 H 7.143452 6.521449 7.582019 2.782799 5.628313 41 H 3.371846 5.124617 4.129546 3.185815 4.516362 42 H 3.388286 7.772664 4.646784 6.937082 6.028543 43 H 2.134559 7.862599 3.941949 6.556736 4.534202 44 H 2.799892 5.165125 2.693940 3.631338 2.579791 45 H 4.099203 4.604735 3.798465 2.526340 3.094652 46 H 4.288391 7.320178 6.177627 2.623546 3.062939 47 H 4.442009 8.546095 6.759283 3.893347 2.514765 48 H 3.111591 7.776563 5.647256 3.725124 2.483770 36 37 38 39 40 36 H 0.000000 37 H 2.304655 0.000000 38 H 4.709108 2.464155 0.000000 39 H 6.294467 4.960165 4.302348 0.000000 40 H 4.753759 4.298221 4.959741 2.479164 0.000000 41 H 8.257095 8.866345 10.171736 7.449391 5.535909 42 H 11.070734 12.230976 13.937585 11.671183 9.565617 43 H 9.656026 11.097311 13.092024 11.581104 9.260768 44 H 5.955499 7.009157 8.973094 8.261495 6.070529 45 H 4.829087 5.474810 7.277748 6.601194 4.538554 46 H 5.804379 6.860905 8.438106 6.353183 4.009068 47 H 5.388540 6.968790 8.867401 7.527343 5.132888 48 H 6.710726 8.105404 9.918114 8.070667 5.680546 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485117 5.966884 4.506965 0.000000 45 H 4.552398 7.169274 6.066824 1.778051 0.000000 46 H 3.522571 6.479415 6.126626 4.755401 4.377768 47 H 4.895907 6.910541 6.020052 4.915173 4.848633 48 H 3.518304 5.183452 4.621836 4.442193 4.752210 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358859 0.0722474 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899887783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000011 0.000021 -0.000027 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000011 0.000041 -0.000050 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 -0.000003054 -0.000001152 2 9 -0.000001084 -0.000001183 -0.000000355 3 9 0.000001001 0.000002893 0.000000860 4 8 0.000000466 0.000000786 0.000000306 5 7 -0.000001906 0.000000362 0.000000405 6 7 -0.000002179 0.000001790 0.000001256 7 7 -0.000002921 0.000001958 0.000002049 8 7 0.000000414 -0.000000806 -0.000000819 9 7 0.000001123 0.000001322 -0.000000004 10 6 -0.000002151 0.000002301 0.000001419 11 6 -0.000002725 0.000001342 0.000001492 12 6 -0.000001512 -0.000000517 0.000000375 13 6 -0.000000340 0.000000276 -0.000000153 14 6 0.000000590 -0.000001150 -0.000000439 15 6 0.000001657 -0.000000840 -0.000000790 16 6 0.000000741 -0.000001779 -0.000000683 17 6 0.000000048 -0.000002589 -0.000001035 18 6 0.000000434 -0.000001438 -0.000000564 19 6 0.000001399 0.000000707 0.000000295 20 6 0.000000727 -0.000000892 -0.000000708 21 6 0.000000220 -0.000001583 -0.000000625 22 6 0.000000156 -0.000000745 -0.000000604 23 6 0.000001071 0.000000120 -0.000000349 24 6 0.000001263 0.000000807 0.000000023 25 6 0.000001105 0.000000369 -0.000000242 26 6 0.000000162 0.000000391 0.000000047 27 6 0.000000561 0.000001416 0.000000502 28 6 0.000000381 0.000001795 0.000000759 29 6 0.000000212 0.000001239 0.000000309 30 6 -0.000000429 0.000000060 0.000000181 31 6 -0.000000527 -0.000000324 -0.000000036 32 1 -0.000002778 0.000002946 0.000001951 33 1 -0.000002521 0.000000746 0.000000911 34 1 0.000000664 0.000000586 0.000000182 35 1 0.000000141 -0.000001745 -0.000000612 36 1 0.000000010 -0.000003222 -0.000001334 37 1 -0.000000314 -0.000002292 -0.000000828 38 1 0.000000042 -0.000001302 -0.000000505 39 1 0.000001865 0.000001592 0.000000113 40 1 0.000001573 0.000000592 -0.000000236 41 1 0.000000826 0.000002036 0.000000583 42 1 0.000000084 0.000001474 0.000000616 43 1 -0.000000848 -0.000000448 0.000000013 44 1 -0.000001848 -0.000000888 0.000000085 45 1 -0.000001381 -0.000000580 0.000000225 46 1 0.000002206 -0.000000197 -0.000000675 47 1 0.000002237 -0.000001664 -0.000001391 48 1 0.000001983 -0.000000668 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000107 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= 6.37D-11 DEPred=-2.85D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 3.11D-04 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00153 0.00276 0.00324 0.00420 0.00736 Eigenvalues --- 0.00885 0.01004 0.01204 0.01337 0.01639 Eigenvalues --- 0.01752 0.01795 0.01871 0.02078 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02186 0.02201 Eigenvalues --- 0.02207 0.02213 0.02218 0.02225 0.02233 Eigenvalues --- 0.02243 0.02265 0.02266 0.02283 0.02389 Eigenvalues --- 0.02404 0.02490 0.02718 0.03606 0.04448 Eigenvalues --- 0.04825 0.04978 0.05093 0.05323 0.05575 Eigenvalues --- 0.05661 0.05944 0.06754 0.06907 0.07569 Eigenvalues --- 0.07669 0.08487 0.08646 0.09382 0.12767 Eigenvalues --- 0.14162 0.15550 0.15693 0.15969 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16020 0.16035 0.16170 0.16890 0.17707 Eigenvalues --- 0.18705 0.20015 0.20762 0.21992 0.22165 Eigenvalues --- 0.22459 0.22897 0.23277 0.23490 0.24009 Eigenvalues --- 0.24418 0.24608 0.24794 0.24864 0.24973 Eigenvalues --- 0.25047 0.25178 0.25693 0.25954 0.26623 Eigenvalues --- 0.27722 0.29192 0.30059 0.30300 0.30941 Eigenvalues --- 0.33158 0.33784 0.34274 0.34573 0.34616 Eigenvalues --- 0.34686 0.34795 0.34957 0.35387 0.35426 Eigenvalues --- 0.35494 0.35506 0.35545 0.35591 0.35597 Eigenvalues --- 0.35620 0.35796 0.36086 0.36193 0.37618 Eigenvalues --- 0.39442 0.39503 0.39954 0.42003 0.42525 Eigenvalues --- 0.43032 0.43722 0.45790 0.45892 0.46281 Eigenvalues --- 0.46896 0.46980 0.47210 0.47358 0.47646 Eigenvalues --- 0.48079 0.49573 0.49993 0.50700 0.52403 Eigenvalues --- 0.53020 0.53814 0.54139 0.56098 0.60188 Eigenvalues --- 0.65239 0.68425 1.30142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.96564916D-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: 0.38776 0.61224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61897 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86855 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 0.00000 -0.00000 1.86736 A24 1.91952 0.00000 -0.00000 0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-7.948410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947822 6.665227 2 9 0 -2.011087 10.803293 2.889618 3 9 0 2.350928 9.528687 -0.056994 4 8 0 1.107013 8.410704 4.442772 5 7 0 1.133992 11.171120 5.057328 6 7 0 2.182976 10.901966 5.860213 7 7 0 2.700903 12.556620 4.412186 8 7 0 -0.483138 7.355954 6.490738 9 7 0 3.712766 4.224486 12.038972 10 6 0 3.095341 11.756926 5.438430 11 6 0 1.461352 12.153701 4.199006 12 6 0 -0.086784 10.393096 5.138054 13 6 0 -0.044955 9.172883 4.182938 14 6 0 -1.330285 8.308141 4.366300 15 6 0 -1.303734 7.079561 3.447140 16 6 0 -1.463342 7.861021 5.798930 17 6 0 -2.194669 7.256136 8.036026 18 6 0 -0.876019 7.013159 7.769757 19 6 0 2.938090 4.697837 11.320203 20 6 0 0.107446 6.424297 8.696807 21 6 0 -0.143010 6.371718 10.074292 22 6 0 0.779593 5.803413 10.938318 23 6 0 1.975745 5.285399 10.427480 24 6 0 2.242375 5.339990 9.055136 25 6 0 1.310130 5.907385 8.199177 26 6 0 0.061340 9.664372 2.744310 27 6 0 1.175567 9.352828 1.966131 28 6 0 1.266259 9.841966 0.672076 29 6 0 0.287211 10.640519 0.103483 30 6 0 -0.829297 10.957353 0.870822 31 6 0 -0.919828 10.467440 2.162858 32 1 0 4.075949 11.809867 5.889662 33 1 0 0.773230 12.537879 3.458351 34 1 0 0.973106 7.974696 5.303976 35 1 0 -2.195473 8.928506 4.118930 36 1 0 -2.751169 7.051723 8.938616 37 1 0 -1.057101 6.792204 10.479410 38 1 0 0.584371 5.765845 12.003944 39 1 0 3.171334 4.937239 8.667596 40 1 0 1.505753 5.947141 7.133913 41 1 0 1.965749 8.735907 2.374018 42 1 0 0.400652 11.001995 -0.911400 43 1 0 -1.628462 11.578203 0.483458 44 1 0 -0.935170 11.038188 4.903914 45 1 0 -0.171154 10.053144 6.171762 46 1 0 -0.415889 6.478991 3.655728 47 1 0 -2.191675 6.465498 3.611385 48 1 0 -1.283269 7.386188 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800532 0.000000 5 N 5.455320 3.837419 5.507704 2.828127 0.000000 6 N 5.988014 5.140461 6.076796 3.061572 1.348124 7 N 7.641810 5.253115 5.409661 4.441850 2.188842 8 N 2.555499 5.214100 7.458250 2.799150 4.384663 9 N 9.343795 12.639378 13.277859 9.056303 10.180823 10 C 7.260721 5.786318 5.976529 4.017709 2.082139 11 C 6.583825 3.949169 5.078935 3.767626 1.345119 12 C 4.072391 2.987753 5.803289 2.416288 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840160 15 C 3.723332 3.831104 5.624387 2.928297 5.027531 16 C 1.734084 4.173857 7.184818 2.957708 4.272337 17 C 1.716941 6.253122 9.556355 5.014540 5.939674 18 C 2.539520 6.282456 8.831710 4.117570 5.355937 19 C 8.188670 11.525871 12.374267 8.027283 9.185955 20 C 3.984497 7.575436 9.555076 4.800183 6.068932 21 C 4.696626 8.645699 10.900878 6.118336 7.059385 22 C 6.071652 9.877665 11.715103 7.006946 7.970190 23 C 6.755329 10.156838 11.316822 6.807272 8.011791 24 C 6.293537 9.271097 10.029351 5.656168 7.156330 25 C 4.977571 7.949328 9.075321 4.518677 6.132630 26 C 5.240888 2.369222 3.620487 2.355820 2.961574 27 C 6.417435 3.620973 2.346366 2.650669 3.586559 28 C 7.575781 4.072179 1.343947 4.036337 4.584166 29 C 7.801994 3.615414 2.349650 4.947078 5.053627 30 C 6.869148 2.344334 3.607736 4.795159 4.628934 31 C 5.549274 1.353449 4.062862 3.679165 3.618190 32 H 8.066226 6.860428 6.598651 4.739449 3.123442 33 H 6.731438 3.329365 4.888969 4.256063 2.134223 34 H 4.164953 4.768175 5.749198 0.974529 3.209960 35 H 2.834519 2.249452 6.202284 3.358483 4.122529 36 H 2.452788 7.156282 10.634272 6.078241 6.865006 37 H 4.417689 8.637353 11.406963 6.613919 7.305804 38 H 6.771035 10.732345 12.757192 8.027438 8.818989 39 H 7.120632 9.728982 9.893074 5.845983 7.486392 40 H 4.918571 7.346048 8.077805 3.670201 5.633859 41 H 6.582426 4.511668 2.585862 2.263389 3.717826 42 H 8.834453 4.505964 2.589252 5.990067 6.015987 43 H 7.292118 2.556657 4.508675 5.761253 5.358839 44 H 4.094481 2.295684 6.139026 3.359588 2.079095 45 H 3.531348 3.836736 6.740426 2.705684 2.048228 46 H 4.207426 4.672383 5.544387 2.582670 5.136408 47 H 3.481122 4.401138 6.593586 3.918721 5.940849 48 H 4.619306 3.528040 4.881539 3.307601 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481064 6.442470 0.000000 9 N 9.225294 11.340907 7.628539 0.000000 10 C 1.319571 1.359510 5.769006 10.034242 0.000000 11 C 2.201634 1.320710 5.661400 11.375692 2.088905 12 C 2.435626 3.602626 3.348296 10.005549 3.475080 13 C 3.281259 4.363710 2.969709 10.016205 4.256173 14 C 4.615486 5.856804 2.477409 10.048806 5.712246 15 C 5.708840 6.853218 3.164373 10.350667 6.722711 16 C 4.748340 6.427490 1.301726 8.885641 6.007464 17 C 6.098362 8.074278 2.308077 7.753210 7.415445 18 C 5.303455 7.402541 1.381215 6.860018 6.611363 19 C 8.298969 10.466012 6.487998 1.157935 9.189707 20 C 5.692417 7.917663 2.466478 5.385868 6.926866 21 C 6.609979 8.854394 3.731792 4.830899 7.808880 22 C 7.331567 9.585804 4.877073 3.508269 8.429459 23 C 7.242147 9.464685 5.082445 2.596090 8.247713 24 C 6.414565 8.593427 4.250726 3.508515 7.415200 25 C 5.583767 7.777395 2.869308 4.832063 6.710129 26 C 3.967598 4.256078 4.434070 11.371720 4.565329 27 C 4.310287 4.309769 5.216404 11.584446 4.639190 28 C 5.374080 4.839005 6.564866 12.913086 5.452591 29 C 6.066484 5.297383 7.223491 13.976974 6.131364 30 C 5.828455 5.249878 6.683813 13.809034 6.074961 31 C 4.846302 4.746982 5.348139 12.568732 5.339825 32 H 2.099642 2.152052 6.401868 9.771587 1.080743 33 H 3.229944 2.150831 6.134019 12.303675 3.150048 34 H 3.215913 4.977408 1.977851 8.181075 4.339035 35 H 5.108564 6.101123 3.321217 10.943589 6.142781 36 H 6.974720 8.973157 3.350915 7.706357 8.280816 37 H 6.980346 9.174001 4.068999 5.637113 8.203824 38 H 8.165826 10.403323 5.836392 3.487675 9.236017 39 H 6.666049 8.739839 4.893266 3.488172 7.545954 40 H 5.160546 7.247164 2.520737 5.647836 6.257401 41 H 4.110055 4.392314 4.984847 10.808160 4.448950 42 H 7.002959 6.004047 8.298575 14.987223 6.939137 43 H 6.625244 5.927529 7.431458 14.701557 6.848212 44 H 3.264338 3.970951 4.034996 10.905911 4.128839 45 H 2.521803 4.196690 2.733847 9.136862 3.756413 46 H 5.583598 6.871986 2.968310 9.612875 6.585087 47 H 6.623976 7.853684 3.464489 10.531324 7.699990 48 H 6.029576 6.830816 4.169379 11.308689 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956869 2.518775 1.506667 2.483359 17 C 7.216325 4.762556 4.810558 3.914175 4.677908 18 C 6.681223 4.355770 4.268529 3.669722 4.344235 19 C 10.415474 8.933353 8.936729 8.922448 9.254771 20 C 7.408734 5.334212 5.287056 4.936520 5.475382 21 C 8.397874 6.367189 6.524123 6.143332 6.765166 22 C 9.284895 7.447071 7.593969 7.342797 7.879503 23 C 9.286122 7.636795 7.628241 7.536890 7.918280 24 C 8.403491 6.804587 6.607667 6.599925 6.859345 25 C 7.418942 5.607446 5.350692 5.237019 5.548706 26 C 3.205142 2.506589 1.523980 2.531173 3.006434 27 C 3.593368 3.568863 2.536984 3.623738 3.675332 28 C 4.221542 4.698875 3.806982 4.768852 4.683666 29 C 4.521243 5.054502 4.348131 5.121317 5.137272 30 C 4.213684 4.367949 3.843130 4.414486 4.679720 31 C 3.558004 3.090514 2.553822 3.112267 3.643417 32 H 3.132516 4.460998 5.181548 6.618918 7.568533 33 H 1.081515 2.856767 3.538030 4.810388 5.840132 34 H 4.350106 2.645668 1.931017 2.509190 3.071336 35 H 4.876542 2.762283 2.165304 1.092975 2.159884 36 H 8.138760 5.719091 5.868507 4.950108 5.679098 37 H 8.633176 6.514447 6.807174 6.304189 7.042459 38 H 10.123777 8.306766 8.554069 8.274224 8.860570 39 H 8.658502 7.269070 6.956820 7.080162 7.202009 40 H 6.865642 5.127002 4.638788 4.612712 4.771571 41 H 3.907213 3.820872 2.739721 3.875050 3.818978 42 H 5.344882 6.099528 5.431069 6.173096 6.106332 43 H 4.866564 5.044453 4.688200 5.085143 5.396910 44 H 2.735796 1.091203 2.188984 2.810391 4.234237 45 H 3.311975 1.091438 2.178578 2.765558 4.189093 46 H 6.001793 4.198312 2.769945 2.164907 1.091999 47 H 6.785687 4.710341 3.502144 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319307 6.777347 27 C 4.886683 7.252464 6.585221 10.595946 7.417491 28 C 6.136733 8.537699 7.935275 11.943185 8.798842 29 C 6.574812 8.974353 8.560526 12.967553 9.573613 30 C 5.854531 8.179450 7.946960 12.750071 9.092422 31 C 4.506644 6.814088 6.585689 11.490379 7.752083 32 H 6.803334 8.041392 7.145989 9.020336 7.254891 33 H 5.688019 7.593441 7.199360 11.312011 8.078402 34 H 2.488811 4.244435 3.228606 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180330 6.336996 9.863350 6.983874 42 H 7.639942 10.041095 9.638631 13.992609 10.647016 43 H 6.488370 8.720214 8.631104 13.624532 9.850646 44 H 3.342814 5.069554 4.941398 9.816870 6.063091 45 H 2.571800 3.923436 3.505986 8.053145 4.429673 46 H 2.756896 4.791140 4.174002 8.553704 5.068466 47 H 2.695052 4.494727 4.395788 9.426823 5.581145 48 H 3.437680 5.711744 5.399112 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038157 9.086510 9.048285 7.955107 6.740179 27 C 8.738875 9.656877 9.422245 8.215530 7.123205 28 C 10.120787 11.042757 10.790439 9.565369 8.493533 29 C 10.854712 11.875760 11.752165 10.585385 9.433408 30 C 10.305479 11.423927 11.461634 10.391003 9.153367 31 C 8.942549 10.082157 10.175553 9.153894 7.886949 32 H 8.055073 8.510721 8.220178 7.432464 6.915411 33 H 9.090199 10.064938 10.129821 9.235367 8.168669 34 H 5.154723 6.041335 5.872640 4.756461 3.573451 35 H 6.798242 8.069775 8.394587 7.545732 6.169671 36 H 2.924835 4.245394 5.261211 5.280066 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129826 8.761527 7.499741 6.508675 42 H 11.934005 12.945450 12.795726 11.609569 10.477825 43 H 11.013544 12.184048 12.307448 11.285936 10.016278 44 H 7.009726 8.170515 8.489864 7.732975 6.498097 45 H 5.365019 6.456330 6.741788 6.029328 4.846848 46 H 6.425258 7.410918 7.280193 6.125137 4.893752 47 H 6.780486 7.934151 8.075840 7.110696 5.798446 48 H 7.825597 8.926428 8.915802 7.805235 6.523421 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532944 5.462907 6.244213 7.014398 7.069440 33 H 3.045272 3.540218 3.908241 3.884755 3.429499 34 H 3.199721 3.616828 5.002712 5.884062 5.638950 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287357 8.326457 9.605252 10.008535 9.167161 37 H 8.326586 9.166107 10.530092 11.147940 10.474986 38 H 10.060463 10.675844 12.061964 12.863582 12.365138 39 H 8.191652 8.269833 9.571520 10.685953 10.631863 40 H 5.930662 6.197878 7.548666 8.540468 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347400 3.694105 4.800146 5.516440 5.289833 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375654 0.000000 33 H 2.971778 4.165241 0.000000 34 H 4.434365 4.967816 4.926350 0.000000 35 H 2.796750 7.125199 4.719866 3.514823 0.000000 36 H 7.805884 8.862595 8.517782 5.285141 5.201969 37 H 9.093472 8.520031 9.255170 5.683762 6.805540 38 H 11.009750 9.279319 10.905195 7.065389 8.938870 39 H 9.467436 7.467814 9.521390 5.037091 8.088460 40 H 7.143384 6.521167 7.581832 2.782690 5.628297 41 H 3.371846 5.124639 4.129512 3.185818 4.516368 42 H 3.388286 7.772703 4.646771 6.937085 6.028553 43 H 2.134559 7.862634 3.941965 6.556738 4.534209 44 H 2.799889 5.165123 2.693948 3.631329 2.579791 45 H 4.099203 4.604730 3.798469 2.526327 3.094640 46 H 4.288396 7.320199 6.177628 2.623578 3.062939 47 H 4.442000 8.546107 6.759282 3.893377 2.514761 48 H 3.111584 7.776575 5.647248 3.725138 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753782 4.298221 4.959740 2.479162 0.000000 41 H 8.257103 8.866396 10.171773 7.449325 5.535830 42 H 11.070747 12.231024 13.937616 11.671123 9.565556 43 H 9.656044 11.097355 13.092049 11.581043 9.260708 44 H 5.955550 7.009237 8.973128 8.261371 6.070400 45 H 4.829129 5.474894 7.277782 6.601053 4.538394 46 H 5.804348 6.860895 8.438117 6.353266 4.009157 47 H 5.388514 6.968771 8.867413 7.527464 5.133018 48 H 6.710710 8.105402 9.918125 8.070722 5.680600 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966876 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522592 6.479427 6.126630 4.755407 4.377772 47 H 4.895918 6.910539 6.020040 4.915173 4.848633 48 H 3.518307 5.183452 4.621831 4.442189 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904920163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000008 -0.000027 0.000031 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3500 3422. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000002839 -0.000001245 2 9 -0.000000969 -0.000001383 -0.000000300 3 9 0.000001041 0.000002847 0.000000861 4 8 0.000000504 0.000000680 0.000000112 5 7 -0.000002069 0.000001077 0.000001054 6 7 -0.000001951 0.000001019 0.000000802 7 7 -0.000002979 0.000002320 0.000001893 8 7 0.000000492 -0.000000824 -0.000000468 9 7 0.000001232 0.000001257 0.000000119 10 6 -0.000002661 0.000002392 0.000001682 11 6 -0.000002424 0.000000778 0.000000932 12 6 -0.000001528 -0.000000243 0.000000436 13 6 -0.000000188 0.000000092 0.000000154 14 6 0.000000626 -0.000001089 -0.000000628 15 6 0.000001833 -0.000000832 -0.000000873 16 6 0.000000496 -0.000001580 -0.000000688 17 6 0.000000180 -0.000002585 -0.000001138 18 6 0.000000478 -0.000001564 -0.000000796 19 6 0.000001257 0.000000754 0.000000105 20 6 0.000000636 -0.000000916 -0.000000553 21 6 0.000000254 -0.000001469 -0.000000577 22 6 0.000000256 -0.000000785 -0.000000491 23 6 0.000000972 0.000000212 -0.000000255 24 6 0.000001312 0.000000750 -0.000000129 25 6 0.000001284 0.000000150 -0.000000251 26 6 -0.000000015 0.000000370 0.000000193 27 6 0.000000533 0.000001414 0.000000448 28 6 0.000000510 0.000001815 0.000000688 29 6 0.000000039 0.000001179 0.000000415 30 6 -0.000000399 0.000000082 0.000000178 31 6 -0.000000524 -0.000000209 0.000000083 32 1 -0.000002786 0.000002936 0.000001993 33 1 -0.000002539 0.000000786 0.000001024 34 1 0.000000496 0.000000609 0.000000031 35 1 0.000000069 -0.000001692 -0.000000774 36 1 0.000000036 -0.000003269 -0.000001353 37 1 -0.000000258 -0.000002233 -0.000000826 38 1 0.000000062 -0.000001260 -0.000000512 39 1 0.000001846 0.000001547 0.000000128 40 1 0.000001533 0.000000549 -0.000000169 41 1 0.000000855 0.000002008 0.000000608 42 1 0.000000118 0.000001473 0.000000580 43 1 -0.000000829 -0.000000477 0.000000049 44 1 -0.000001844 -0.000000901 0.000000133 45 1 -0.000001492 -0.000000497 0.000000182 46 1 0.000002253 -0.000000186 -0.000000717 47 1 0.000002284 -0.000001616 -0.000001299 48 1 0.000001947 -0.000000642 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001241 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 0.000000050 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= -1.18D-10 DEPred=-7.95D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.97D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00146 0.00264 0.00303 0.00369 0.00727 Eigenvalues --- 0.00900 0.00978 0.01183 0.01292 0.01639 Eigenvalues --- 0.01752 0.01795 0.01872 0.02086 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02187 0.02202 Eigenvalues --- 0.02205 0.02211 0.02218 0.02224 0.02233 Eigenvalues --- 0.02244 0.02263 0.02267 0.02281 0.02376 Eigenvalues --- 0.02400 0.02490 0.02785 0.03573 0.04461 Eigenvalues --- 0.04816 0.04907 0.05126 0.05443 0.05576 Eigenvalues --- 0.05661 0.05932 0.06761 0.06899 0.07510 Eigenvalues --- 0.07632 0.08517 0.08643 0.09429 0.12749 Eigenvalues --- 0.15394 0.15588 0.15755 0.15971 0.15978 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16012 0.16029 0.16260 0.16991 0.17640 Eigenvalues --- 0.19060 0.19939 0.20734 0.22010 0.22123 Eigenvalues --- 0.22547 0.22902 0.23152 0.23535 0.23979 Eigenvalues --- 0.24464 0.24613 0.24779 0.24868 0.24980 Eigenvalues --- 0.25028 0.25189 0.25714 0.25957 0.26454 Eigenvalues --- 0.27741 0.29386 0.30128 0.30520 0.31111 Eigenvalues --- 0.33142 0.33957 0.34423 0.34597 0.34616 Eigenvalues --- 0.34690 0.34792 0.34954 0.35378 0.35424 Eigenvalues --- 0.35492 0.35504 0.35543 0.35581 0.35604 Eigenvalues --- 0.35676 0.35791 0.36108 0.36300 0.37544 Eigenvalues --- 0.38997 0.39448 0.39898 0.41996 0.42544 Eigenvalues --- 0.43021 0.43885 0.45802 0.45967 0.46497 Eigenvalues --- 0.46773 0.46981 0.47334 0.47462 0.47653 Eigenvalues --- 0.48068 0.49854 0.49993 0.51470 0.52606 Eigenvalues --- 0.52979 0.53956 0.54143 0.56119 0.60169 Eigenvalues --- 0.65299 0.68415 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.71946458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82848 0.17152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92652 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.058045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963013 7.947843 6.665235 2 9 0 -2.011088 10.803284 2.889616 3 9 0 2.350936 9.528690 -0.056988 4 8 0 1.107019 8.410708 4.442776 5 7 0 1.133986 11.171131 5.057319 6 7 0 2.182979 10.901984 5.860196 7 7 0 2.700879 12.556648 4.412171 8 7 0 -0.483136 7.355949 6.490739 9 7 0 3.712753 4.224454 12.038970 10 6 0 3.095331 11.756958 5.438412 11 6 0 1.461332 12.153713 4.198994 12 6 0 -0.086784 10.393098 5.138055 13 6 0 -0.044951 9.172884 4.182941 14 6 0 -1.330279 8.308139 4.366302 15 6 0 -1.303723 7.079558 3.447144 16 6 0 -1.463337 7.861024 5.798933 17 6 0 -2.194663 7.256154 8.036034 18 6 0 -0.876017 7.013162 7.769761 19 6 0 2.938080 4.697811 11.320202 20 6 0 0.107445 6.424292 8.696810 21 6 0 -0.143005 6.371724 10.074296 22 6 0 0.779595 5.803412 10.938321 23 6 0 1.975739 5.285381 10.427480 24 6 0 2.242363 5.339960 9.055134 25 6 0 1.310121 5.907363 8.199177 26 6 0 0.061344 9.664372 2.744312 27 6 0 1.175574 9.352831 1.966136 28 6 0 1.266266 9.841967 0.672080 29 6 0 0.287215 10.640516 0.103485 30 6 0 -0.829294 10.957347 0.870821 31 6 0 -0.919826 10.467435 2.162858 32 1 0 4.075940 11.809909 5.889640 33 1 0 0.773203 12.537884 3.458342 34 1 0 0.973112 7.974698 5.303978 35 1 0 -2.195468 8.928501 4.118929 36 1 0 -2.751162 7.051749 8.938626 37 1 0 -1.057089 6.792223 10.479416 38 1 0 0.584377 5.765852 12.003948 39 1 0 3.171315 4.937196 8.667592 40 1 0 1.505739 5.947110 7.133911 41 1 0 1.965757 8.735913 2.374024 42 1 0 0.400656 11.001991 -0.911399 43 1 0 -1.628462 11.578193 0.483456 44 1 0 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6.253115 9.556354 5.014539 5.939671 18 C 2.539520 6.282454 8.831711 4.117572 5.355946 19 C 8.188670 11.525877 12.374271 8.027290 9.185985 20 C 3.984497 7.575437 9.555078 4.800188 6.068950 21 C 4.696626 8.645698 10.900876 6.118336 7.059396 22 C 6.071653 9.877666 11.715103 7.006947 7.970206 23 C 6.755329 10.156842 11.316825 6.807278 8.011819 24 C 6.293537 9.271104 10.029359 5.656178 7.156366 25 C 4.977571 7.949334 9.075328 4.518688 6.132663 26 C 5.240882 2.369221 3.620487 2.355819 2.961568 27 C 6.417431 3.620973 2.346366 2.650668 3.586552 28 C 7.575778 4.072179 1.343947 4.036336 4.584157 29 C 7.801989 3.615414 2.349650 4.947077 5.053617 30 C 6.869141 2.344334 3.607736 4.795158 4.628924 31 C 5.549266 1.353449 4.062862 3.679164 3.618181 32 H 8.066224 6.860419 6.598635 4.739460 3.123442 33 H 6.731415 3.329348 4.888970 4.256069 2.134222 34 H 4.164952 4.768175 5.749196 0.974528 3.209969 35 H 2.834517 2.249448 6.202283 3.358483 4.122527 36 H 2.452788 7.156273 10.634271 6.078240 6.865000 37 H 4.417689 8.637348 11.406958 6.613916 7.305804 38 H 6.771036 10.732344 12.757189 8.027437 8.819000 39 H 7.120633 9.728992 9.893086 5.845997 7.486436 40 H 4.918571 7.346056 8.077816 3.670218 5.633900 41 H 6.582425 4.511668 2.585862 2.263387 3.717822 42 H 8.834448 4.505964 2.589252 5.990065 6.015977 43 H 7.292110 2.556657 4.508675 5.761253 5.358828 44 H 4.094456 2.295687 6.139031 3.359589 2.079094 45 H 3.531339 3.836742 6.740423 2.705681 2.048228 46 H 4.207436 4.672382 5.544389 2.582669 5.136409 47 H 3.481138 4.401135 6.593586 3.918720 5.940849 48 H 4.619314 3.528039 4.881540 3.307599 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481085 6.442490 0.000000 9 N 9.225339 11.340962 7.628539 0.000000 10 C 1.319571 1.359510 5.769030 10.034301 0.000000 11 C 2.201634 1.320710 5.661413 11.375732 2.088905 12 C 2.435626 3.602626 3.348303 10.005563 3.475080 13 C 3.281257 4.363713 2.969712 10.016212 4.256174 14 C 4.615488 5.856805 2.477408 10.048806 5.712249 15 C 5.708840 6.853220 3.164368 10.350658 6.722715 16 C 4.748349 6.427495 1.301726 8.885641 6.007473 17 C 6.098368 8.074277 2.308077 7.753210 7.415451 18 C 5.303474 7.402556 1.381215 6.860018 6.611383 19 C 8.299012 10.466063 6.487998 1.157935 9.189762 20 C 5.692446 7.917690 2.466479 5.385868 6.926900 21 C 6.610000 8.854413 3.731791 4.830899 7.808904 22 C 7.331594 9.585832 4.877073 3.508269 8.429492 23 C 7.242187 9.464730 5.082445 2.596090 8.247764 24 C 6.414614 8.593482 4.250727 3.508515 7.415261 25 C 5.583812 7.777443 2.869308 4.832063 6.710183 26 C 3.967588 4.256073 4.434072 11.371726 4.565322 27 C 4.310273 4.309767 5.216406 11.584452 4.639181 28 C 5.374063 4.838996 6.564868 12.913092 5.452576 29 C 6.066466 5.297368 7.223493 13.976980 6.131346 30 C 5.828440 5.249861 6.683815 13.809041 6.074944 31 C 4.846291 4.746969 5.348140 12.568739 5.339813 32 H 2.099642 2.152052 6.401895 9.771658 1.080743 33 H 3.229944 2.150831 6.134026 12.303709 3.150048 34 H 3.215923 4.977425 1.977856 8.181080 4.339052 35 H 5.108566 6.101119 3.321218 10.943591 6.142781 36 H 6.974725 8.973152 3.350915 7.706357 8.280819 37 H 6.980356 9.174006 4.068998 5.637113 8.203834 38 H 8.165848 10.403344 5.836391 3.487674 9.236044 39 H 6.666107 8.739907 4.893267 3.488173 7.546028 40 H 5.160599 7.247222 2.520738 5.647837 6.257463 41 H 4.110042 4.392318 4.984849 10.808165 4.448946 42 H 7.002941 6.004030 8.298576 14.987230 6.939117 43 H 6.625230 5.927509 7.431459 14.701564 6.848194 44 H 3.264338 3.970949 4.034996 10.905921 4.128837 45 H 2.521804 4.196689 2.733856 9.136873 3.756412 46 H 5.583600 6.871993 2.968304 9.612864 6.585095 47 H 6.623978 7.853686 3.464483 10.531312 7.699995 48 H 6.029572 6.830814 4.169375 11.308680 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754948 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483360 17 C 7.216319 4.762548 4.810555 3.914174 4.677913 18 C 6.681231 4.355771 4.268530 3.669721 4.344233 19 C 10.415510 8.933367 8.936735 8.922448 9.254763 20 C 7.408753 5.334218 5.287059 4.936520 5.475377 21 C 8.397885 6.367189 6.524123 6.143331 6.765164 22 C 9.284913 7.447075 7.593970 7.342796 7.879498 23 C 9.286154 7.636806 7.628246 7.536890 7.918272 24 C 8.403531 6.804605 6.607676 6.599925 6.859335 25 C 7.418977 5.607463 5.350701 5.237019 5.548697 26 C 3.205135 2.506589 1.523979 2.531173 3.006434 27 C 3.593363 3.568862 2.536984 3.623738 3.675332 28 C 4.221533 4.698874 3.806981 4.768852 4.683666 29 C 4.521229 5.054501 4.348131 5.121316 5.137272 30 C 4.213668 4.367949 3.843129 4.414485 4.679719 31 C 3.557991 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181551 6.618924 7.568539 33 H 1.081515 2.856767 3.538028 4.810381 5.840126 34 H 4.350117 2.645670 1.931017 2.509190 3.071334 35 H 4.876535 2.762284 2.165304 1.092975 2.159884 36 H 8.138750 5.719079 5.868503 4.950108 5.679104 37 H 8.633175 6.514440 6.807170 6.304188 7.042459 38 H 10.123790 8.306766 8.554068 8.274223 8.860567 39 H 8.658553 7.269093 6.956832 7.080163 7.201996 40 H 6.865685 5.127025 4.638802 4.612713 4.771558 41 H 3.907213 3.820870 2.739721 3.875051 3.818979 42 H 5.344868 6.099528 5.431068 6.173095 6.106332 43 H 4.866547 5.044454 4.688199 5.085141 5.396909 44 H 2.735795 1.091203 2.188984 2.810388 4.234234 45 H 3.311975 1.091438 2.178579 2.765563 4.189096 46 H 6.001794 4.198311 2.769945 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788109 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758706 10.319313 6.777350 27 C 4.886683 7.252462 6.585222 10.595951 7.417493 28 C 6.136732 8.537697 7.935275 11.943190 8.798844 29 C 6.574811 8.974350 8.560526 12.967558 9.573614 30 C 5.854529 8.179446 7.946959 12.750077 9.092423 31 C 4.506642 6.814083 6.585688 11.490385 7.752085 32 H 6.803346 8.041403 7.146014 9.020403 7.254931 33 H 5.688013 7.593429 7.199362 11.312041 8.078414 34 H 2.488812 4.244436 3.228609 7.126993 3.829418 35 H 2.120834 4.259161 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776327 4.027455 2.685802 4.597540 2.150716 41 H 4.924847 7.180330 6.336997 9.863355 6.983876 42 H 7.639941 10.041092 9.638630 13.992614 10.647017 43 H 6.488367 8.720209 8.631103 13.624538 9.850647 44 H 3.342806 5.069537 4.941392 9.816879 6.063091 45 H 2.571804 3.923430 3.505989 8.053156 4.429680 46 H 2.756897 4.791145 4.174000 8.553693 5.068460 47 H 2.695054 4.494735 4.395786 9.426811 5.581139 48 H 3.437681 5.711748 5.399110 10.229144 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086511 9.048290 7.955115 6.740186 27 C 8.738874 9.656877 9.422249 8.215539 7.123213 28 C 10.120785 11.042757 10.790443 9.565377 8.493540 29 C 10.854711 11.875761 11.752169 10.585392 9.433415 30 C 10.305478 11.423928 11.461638 10.391011 9.153373 31 C 8.942547 10.082157 10.175557 9.153902 7.886956 32 H 8.055104 8.510762 8.220238 7.432537 6.915473 33 H 9.090204 10.064951 10.129846 9.235400 8.168697 34 H 5.154723 6.041337 5.872645 4.756471 3.573461 35 H 6.798243 8.069776 8.394588 7.545734 6.169672 36 H 2.924836 4.245395 5.261211 5.280066 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326491 9.129826 8.761531 7.499749 6.508684 42 H 11.934003 12.945450 12.795730 11.609577 10.477832 43 H 11.013543 12.184049 12.307452 11.285943 10.016284 44 H 7.009721 8.170513 8.489870 7.732987 6.498108 45 H 5.365020 6.456333 6.741798 6.029344 4.846864 46 H 6.425254 7.410912 7.280183 6.125124 4.893740 47 H 6.780485 7.934146 8.075829 7.110681 5.798432 48 H 7.825595 8.926424 8.915795 7.805226 6.523413 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462897 6.244197 7.014379 7.069422 33 H 3.045267 3.540218 3.908239 3.884746 3.429483 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022251 4.969788 5.021803 4.066061 36 H 7.287353 8.326455 9.605250 10.008531 9.167156 37 H 8.326581 9.166102 10.530088 11.147935 10.474981 38 H 10.060461 10.675842 12.061962 12.863580 12.365137 39 H 8.191664 8.269845 9.571531 10.685964 10.631873 40 H 5.930674 6.197890 7.548677 8.540478 8.353511 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990770 4.917899 4.969562 4.035297 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347401 3.694107 4.800148 5.516441 5.289834 47 H 4.007579 4.730947 5.656623 5.990078 5.435394 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971764 4.165240 0.000000 34 H 4.434365 4.967834 4.926358 0.000000 35 H 2.796747 7.125201 4.719854 3.514824 0.000000 36 H 7.805878 8.862603 8.517766 5.285141 5.201968 37 H 9.093468 8.520047 9.255164 5.683759 6.805540 38 H 11.009749 9.279354 10.905203 7.065388 8.938871 39 H 9.467447 7.467902 9.521433 5.037103 8.088462 40 H 7.143394 6.521238 7.581867 2.782707 5.628299 41 H 3.371846 5.124634 4.129517 3.185816 4.516368 42 H 3.388286 7.772681 4.646762 6.937083 6.028551 43 H 2.134559 7.862615 3.941947 6.556737 4.534207 44 H 2.799893 5.165122 2.693947 3.631329 2.579788 45 H 4.099205 4.604729 3.798468 2.526327 3.094648 46 H 4.288396 7.320209 6.177627 2.623574 3.062939 47 H 4.441999 8.546114 6.759274 3.893375 2.514761 48 H 3.111583 7.776575 5.647240 3.725134 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866391 10.171770 7.449337 5.535843 42 H 11.070743 12.231019 13.937615 11.671134 9.565566 43 H 9.656037 11.097351 13.092048 11.581053 9.260717 44 H 5.955529 7.009223 8.973123 8.261389 6.070417 45 H 4.829121 5.474887 7.277781 6.601073 4.538415 46 H 5.804355 6.860895 8.438112 6.353250 4.009142 47 H 5.388524 6.968774 8.867410 7.527445 5.132999 48 H 6.710715 8.105402 9.918122 8.070710 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966882 4.506967 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522594 6.479428 6.126630 4.755405 4.377773 47 H 4.895919 6.910538 6.020038 4.915170 4.848638 48 H 3.518307 5.183452 4.621831 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902905290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000010 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000003033 -0.000001233 2 9 -0.000000959 -0.000001248 -0.000000239 3 9 0.000001003 0.000002853 0.000000889 4 8 0.000000475 0.000000738 0.000000348 5 7 -0.000001950 0.000000336 0.000000541 6 7 -0.000002113 0.000001813 0.000001676 7 7 -0.000002804 0.000001776 0.000001573 8 7 0.000000640 -0.000000790 -0.000000614 9 7 0.000001327 0.000001278 0.000000162 10 6 -0.000002454 0.000002204 0.000001342 11 6 -0.000002702 0.000001722 0.000001587 12 6 -0.000001263 -0.000000386 0.000000122 13 6 -0.000000315 -0.000000117 0.000000172 14 6 0.000000652 -0.000000991 -0.000000595 15 6 0.000001732 -0.000000871 -0.000000833 16 6 0.000000527 -0.000001516 -0.000000665 17 6 0.000000104 -0.000002615 -0.000001092 18 6 0.000000437 -0.000001472 -0.000000781 19 6 0.000000921 0.000000875 -0.000000154 20 6 0.000000577 -0.000000895 -0.000000563 21 6 0.000000192 -0.000001469 -0.000000522 22 6 0.000000397 -0.000000911 -0.000000507 23 6 0.000001127 0.000000141 -0.000000105 24 6 0.000001333 0.000000803 0.000000007 25 6 0.000001355 0.000000126 -0.000000295 26 6 -0.000000026 0.000000376 0.000000053 27 6 0.000000539 0.000001413 0.000000467 28 6 0.000000490 0.000001851 0.000000567 29 6 0.000000086 0.000001181 0.000000448 30 6 -0.000000403 0.000000090 0.000000188 31 6 -0.000000543 -0.000000308 -0.000000073 32 1 -0.000002802 0.000002877 0.000001972 33 1 -0.000002560 0.000000844 0.000001021 34 1 0.000000443 0.000000605 0.000000006 35 1 0.000000128 -0.000001757 -0.000000751 36 1 0.000000029 -0.000003290 -0.000001346 37 1 -0.000000294 -0.000002283 -0.000000843 38 1 0.000000018 -0.000001284 -0.000000539 39 1 0.000001852 0.000001615 0.000000119 40 1 0.000001545 0.000000595 -0.000000192 41 1 0.000000821 0.000002010 0.000000590 42 1 0.000000121 0.000001477 0.000000587 43 1 -0.000000824 -0.000000458 0.000000056 44 1 -0.000001898 -0.000000891 0.000000099 45 1 -0.000001515 -0.000000566 0.000000178 46 1 0.000002288 -0.000000204 -0.000000700 47 1 0.000002305 -0.000001611 -0.000001303 48 1 0.000001946 -0.000000636 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000093 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= 5.46D-12 DEPred=-1.06D-11 R=-5.16D-01 Trust test=-5.16D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00101 0.00191 0.00276 0.00373 0.00723 Eigenvalues --- 0.00862 0.01029 0.01238 0.01452 0.01643 Eigenvalues --- 0.01781 0.01816 0.01869 0.02078 0.02100 Eigenvalues --- 0.02149 0.02155 0.02184 0.02186 0.02200 Eigenvalues --- 0.02208 0.02215 0.02224 0.02230 0.02235 Eigenvalues --- 0.02248 0.02266 0.02273 0.02292 0.02394 Eigenvalues --- 0.02409 0.02491 0.03139 0.03706 0.04467 Eigenvalues --- 0.04844 0.05065 0.05215 0.05406 0.05586 Eigenvalues --- 0.05664 0.06007 0.06731 0.06946 0.07499 Eigenvalues --- 0.07953 0.08508 0.08644 0.09456 0.12767 Eigenvalues --- 0.15164 0.15558 0.15754 0.15970 0.15991 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16016 0.16032 0.16207 0.16951 0.17728 Eigenvalues --- 0.18742 0.19946 0.21093 0.22015 0.22153 Eigenvalues --- 0.22519 0.22929 0.23202 0.23562 0.24009 Eigenvalues --- 0.24531 0.24619 0.24813 0.24885 0.24997 Eigenvalues --- 0.25044 0.25189 0.25656 0.25943 0.26542 Eigenvalues --- 0.27874 0.29325 0.30150 0.30585 0.31254 Eigenvalues --- 0.33172 0.33884 0.34388 0.34595 0.34613 Eigenvalues --- 0.34684 0.34778 0.34971 0.35385 0.35420 Eigenvalues --- 0.35493 0.35509 0.35545 0.35588 0.35604 Eigenvalues --- 0.35660 0.35793 0.36106 0.36235 0.37804 Eigenvalues --- 0.38969 0.39506 0.40013 0.42010 0.42537 Eigenvalues --- 0.43042 0.43845 0.45805 0.46049 0.46482 Eigenvalues --- 0.46941 0.47019 0.47341 0.47489 0.47690 Eigenvalues --- 0.48078 0.49971 0.50068 0.51772 0.52689 Eigenvalues --- 0.53081 0.54013 0.54133 0.56103 0.60197 Eigenvalues --- 0.65370 0.68257 1.30068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.04652631D-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: 0.15401 0.84599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 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0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.178207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947823 6.665229 2 9 0 -2.011086 10.803292 2.889619 3 9 0 2.350930 9.528684 -0.056992 4 8 0 1.107014 8.410703 4.442773 5 7 0 1.133992 11.171123 5.057323 6 7 0 2.182982 10.901971 5.860202 7 7 0 2.700894 12.556630 4.412176 8 7 0 -0.483138 7.355953 6.490739 9 7 0 3.712763 4.224480 12.038973 10 6 0 3.095341 11.756937 5.438418 11 6 0 1.461345 12.153704 4.198999 12 6 0 -0.086782 10.393097 5.138055 13 6 0 -0.044954 9.172883 4.182941 14 6 0 -1.330284 8.308143 4.366302 15 6 0 -1.303733 7.079563 3.447141 16 6 0 -1.463341 7.861022 5.798931 17 6 0 -2.194669 7.256135 8.036027 18 6 0 -0.876020 7.013158 7.769759 19 6 0 2.938087 4.697832 11.320204 20 6 0 0.107445 6.424294 8.696808 21 6 0 -0.143011 6.371715 10.074293 22 6 0 0.779591 5.803410 10.938319 23 6 0 1.975743 5.285395 10.427481 24 6 0 2.242373 5.339985 9.055137 25 6 0 1.310129 5.907381 8.199178 26 6 0 0.061342 9.664372 2.744312 27 6 0 1.175569 9.352827 1.966134 28 6 0 1.266261 9.841965 0.672079 29 6 0 0.287213 10.640518 0.103485 30 6 0 -0.829294 10.957353 0.870823 31 6 0 -0.919826 10.467440 2.162860 32 1 0 4.075950 11.809882 5.889646 33 1 0 0.773219 12.537880 3.458346 34 1 0 0.973108 7.974696 5.303977 35 1 0 -2.195471 8.928508 4.118932 36 1 0 -2.751170 7.051722 8.938616 37 1 0 -1.057102 6.792202 10.479411 38 1 0 0.584369 5.765842 12.003945 39 1 0 3.171332 4.937234 8.667597 40 1 0 1.505752 5.947137 7.133914 41 1 0 1.965750 8.735906 2.374021 42 1 0 0.400655 11.001993 -0.911398 43 1 0 -1.628460 11.578203 0.483460 44 1 0 -0.935170 11.038187 4.903918 45 1 0 -0.171147 10.053146 6.171764 46 1 0 -0.415888 6.478993 3.655728 47 1 0 -2.191674 6.465500 3.611386 48 1 0 -1.283269 7.386190 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800530 0.000000 5 N 5.455322 3.837415 5.507700 2.828130 0.000000 6 N 5.988022 5.140457 6.076784 3.061572 1.348124 7 N 7.641812 5.253107 5.409658 4.441858 2.188842 8 N 2.555499 5.214100 7.458249 2.799151 4.384668 9 N 9.343796 12.639379 13.277859 9.056304 10.180833 10 C 7.260727 5.786312 5.976520 4.017715 2.082139 11 C 6.583824 3.949160 5.078932 3.767630 1.345119 12 C 4.072392 2.987754 5.803289 2.416289 1.449873 13 C 4.022144 2.862969 4.883019 1.405511 2.479399 14 C 2.842661 2.978230 5.882736 2.440653 3.840159 15 C 3.723332 3.831101 5.624384 2.928297 5.027530 16 C 1.734084 4.173856 7.184817 2.957709 4.272340 17 C 1.716941 6.253122 9.556354 5.014540 5.939680 18 C 2.539520 6.282456 8.831710 4.117571 5.355944 19 C 8.188670 11.525871 12.374266 8.027284 9.185964 20 C 3.984497 7.575437 9.555076 4.800185 6.068941 21 C 4.696626 8.645699 10.900877 6.118337 7.059394 22 C 6.071653 9.877665 11.715103 7.006947 7.970199 23 C 6.755329 10.156838 11.316821 6.807274 8.011800 24 C 6.293538 9.271097 10.029350 5.656169 7.156340 25 C 4.977571 7.949329 9.075320 4.518679 6.132639 26 C 5.240887 2.369222 3.620487 2.355819 2.961570 27 C 6.417434 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584160 29 C 7.801994 3.615414 2.349650 4.947077 5.053621 30 C 6.869148 2.344334 3.607736 4.795158 4.628927 31 C 5.549274 1.353449 4.062862 3.679164 3.618184 32 H 8.066234 6.860422 6.598640 4.739455 3.123442 33 H 6.731434 3.329354 4.888970 4.256066 2.134223 34 H 4.164954 4.768175 5.749196 0.974528 3.209965 35 H 2.834519 2.249450 6.202283 3.358483 4.122527 36 H 2.452788 7.156282 10.634271 6.078242 6.865012 37 H 4.417689 8.637353 11.406962 6.613920 7.305811 38 H 6.771035 10.732345 12.757191 8.027439 8.818997 39 H 7.120633 9.728983 9.893074 5.845984 7.486402 40 H 4.918572 7.346049 8.077804 3.670203 5.633868 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834452 4.505964 2.589252 5.990065 6.015981 43 H 7.292117 2.556657 4.508675 5.761253 5.358832 44 H 4.094477 2.295686 6.139029 3.359589 2.079094 45 H 3.531353 3.836739 6.740425 2.705684 2.048228 46 H 4.207427 4.672380 5.544383 2.582668 5.136407 47 H 3.481122 4.401137 6.593584 3.918720 5.940848 48 H 4.619306 3.528037 4.881538 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442478 0.000000 9 N 9.225309 11.340927 7.628539 0.000000 10 C 1.319571 1.359510 5.769016 10.034264 0.000000 11 C 2.201634 1.320710 5.661405 11.375705 2.088905 12 C 2.435626 3.602626 3.348297 10.005551 3.475080 13 C 3.281257 4.363711 2.969709 10.016206 4.256173 14 C 4.615487 5.856804 2.477409 10.048806 5.712247 15 C 5.708839 6.853218 3.164373 10.350667 6.722713 16 C 4.748346 6.427494 1.301726 8.885641 6.007470 17 C 6.098374 8.074285 2.308077 7.753210 7.415457 18 C 5.303467 7.402551 1.381215 6.860018 6.611377 19 C 8.298984 10.466032 6.487998 1.157935 9.189728 20 C 5.692432 7.917677 2.466479 5.385868 6.926884 21 C 6.609994 8.854408 3.731791 4.830899 7.808897 22 C 7.331583 9.585820 4.877073 3.508269 8.429478 23 C 7.242162 9.464703 5.082445 2.596090 8.247734 24 C 6.414579 8.593445 4.250727 3.508515 7.415220 25 C 5.583781 7.777411 2.869308 4.832063 6.710148 26 C 3.967591 4.256074 4.434070 11.371720 4.565324 27 C 4.310277 4.309767 5.216404 11.584446 4.639184 28 C 5.374069 4.838999 6.564866 12.913086 5.452581 29 C 6.066472 5.297373 7.223491 13.976974 6.131352 30 C 5.828445 5.249866 6.683813 13.809034 6.074949 31 C 4.846295 4.746973 5.348139 12.568733 5.339817 32 H 2.099642 2.152052 6.401880 9.771614 1.080743 33 H 3.229944 2.150831 6.134020 12.303686 3.150048 34 H 3.215917 4.977417 1.977852 8.181076 4.339044 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974734 8.973165 3.350915 7.706357 8.280829 37 H 6.980361 9.174013 4.068999 5.637113 8.203840 38 H 8.165842 10.403338 5.836392 3.487675 9.236036 39 H 6.666062 8.739858 4.893267 3.488172 7.545974 40 H 5.160558 7.247181 2.520738 5.647836 6.257418 41 H 4.110046 4.392317 4.984846 10.808160 4.448947 42 H 7.002947 6.004036 8.298575 14.987224 6.939124 43 H 6.625235 5.927516 7.431457 14.701557 6.848200 44 H 3.264338 3.970950 4.034994 10.905910 4.128838 45 H 2.521804 4.196689 2.733849 9.136862 3.756413 46 H 5.583597 6.871988 2.968311 9.612876 6.585089 47 H 6.623976 7.853685 3.464488 10.531323 7.699992 48 H 6.029574 6.830814 4.169379 11.308690 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754948 2.547339 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956869 2.518775 1.506667 2.483359 17 C 7.216329 4.762558 4.810559 3.914175 4.677908 18 C 6.681229 4.355772 4.268530 3.669722 4.344234 19 C 10.415486 8.933355 8.936730 8.922448 9.254772 20 C 7.408743 5.334214 5.287056 4.936520 5.475382 21 C 8.397883 6.367190 6.524124 6.143332 6.765166 22 C 9.284905 7.447073 7.593969 7.342797 7.879503 23 C 9.286133 7.636796 7.628242 7.536890 7.918280 24 C 8.403502 6.804589 6.607667 6.599925 6.859346 25 C 7.418952 5.607449 5.350693 5.237020 5.548706 26 C 3.205136 2.506589 1.523979 2.531172 3.006433 27 C 3.593365 3.568862 2.536984 3.623738 3.675330 28 C 4.221536 4.698874 3.806981 4.768852 4.683664 29 C 4.521234 5.054502 4.348131 5.121316 5.137270 30 C 4.213673 4.367949 3.843129 4.414485 4.679718 31 C 3.557995 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538029 4.810383 5.840127 34 H 4.350111 2.645669 1.931017 2.509190 3.071336 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138764 5.719092 5.868508 4.950108 5.679098 37 H 8.633183 6.514449 6.807174 6.304189 7.042458 38 H 10.123787 8.306767 8.554069 8.274224 8.860570 39 H 8.658514 7.269072 6.956821 7.080163 7.202009 40 H 6.865652 5.127005 4.638790 4.612713 4.771571 41 H 3.907213 3.820871 2.739721 3.875049 3.818976 42 H 5.344873 6.099528 5.431068 6.173095 6.106330 43 H 4.866552 5.044453 4.688199 5.085142 5.396908 44 H 2.735795 1.091203 2.188984 2.810389 4.234235 45 H 3.311975 1.091438 2.178579 2.765561 4.189096 46 H 6.001791 4.198311 2.769944 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758706 10.319307 6.777348 27 C 4.886682 7.252464 6.585221 10.595946 7.417491 28 C 6.136732 8.537698 7.935274 11.943185 8.798841 29 C 6.574811 8.974353 8.560526 12.967553 9.573613 30 C 5.854530 8.179450 7.946959 12.750071 9.092422 31 C 4.506644 6.814088 6.585689 11.490379 7.752083 32 H 6.803342 8.041407 7.146005 9.020362 7.254912 33 H 5.688017 7.593441 7.199363 11.312020 8.078408 34 H 2.488812 4.244436 3.228608 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936633 37 H 4.818121 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597540 2.150716 41 H 4.924845 7.180329 6.336995 9.863350 6.983873 42 H 7.639941 10.041095 9.638630 13.992609 10.647015 43 H 6.488369 8.720214 8.631104 13.624532 9.850646 44 H 3.342811 5.069552 4.941396 9.816870 6.063090 45 H 2.571804 3.923441 3.505990 8.053146 4.429676 46 H 2.756897 4.791141 4.174003 8.553705 5.068467 47 H 2.695052 4.494726 4.395786 9.426822 5.581143 48 H 3.437681 5.711743 5.399112 10.229154 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038157 9.086510 9.048285 7.955107 6.740179 27 C 8.738874 9.656877 9.422244 8.215530 7.123205 28 C 10.120786 11.042756 10.790439 9.565369 8.493533 29 C 10.854712 11.875760 11.752165 10.585385 9.433408 30 C 10.305480 11.423927 11.461634 10.391003 9.153367 31 C 8.942549 10.082157 10.175553 9.153894 7.886950 32 H 8.055095 8.510745 8.220203 7.432489 6.915433 33 H 9.090204 10.064945 10.129829 9.235376 8.168676 34 H 5.154724 6.041336 5.872641 4.756463 3.573452 35 H 6.798243 8.069775 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261211 5.280066 4.283741 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129825 8.761527 7.499741 6.508675 42 H 11.934004 12.945450 12.795726 11.609569 10.477825 43 H 11.013544 12.184048 12.307448 11.285936 10.016278 44 H 7.009725 8.170513 8.489863 7.732975 6.498097 45 H 5.365022 6.456331 6.741789 6.029329 4.846850 46 H 6.425258 7.410919 7.280194 6.125138 4.893753 47 H 6.780485 7.934149 8.075838 7.110695 5.798444 48 H 7.825597 8.926428 8.915803 7.805236 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462900 6.244202 7.014385 7.069427 33 H 3.045269 3.540218 3.908240 3.884749 3.429488 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287357 8.326457 9.605252 10.008535 9.167161 37 H 8.326586 9.166106 10.530092 11.147939 10.474986 38 H 10.060463 10.675844 12.061963 12.863581 12.365138 39 H 8.191653 8.269833 9.571520 10.685953 10.631863 40 H 5.930663 6.197878 7.548666 8.540468 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347397 3.694101 4.800142 5.516436 5.289830 47 H 4.007578 4.730945 5.656621 5.990078 5.435394 48 H 2.667837 3.178190 3.938665 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971769 4.165240 0.000000 34 H 4.434365 4.967825 4.926353 0.000000 35 H 2.796749 7.125199 4.719859 3.514823 0.000000 36 H 7.805884 8.862611 8.517782 5.285143 5.201969 37 H 9.093472 8.520051 9.255174 5.683763 6.805540 38 H 11.009750 9.279343 10.905202 7.065390 8.938870 39 H 9.467436 7.467840 9.521400 5.037092 8.088461 40 H 7.143385 6.521188 7.581840 2.782692 5.628298 41 H 3.371846 5.124635 4.129515 3.185816 4.516368 42 H 3.388286 7.772688 4.646765 6.937083 6.028552 43 H 2.134559 7.862621 3.941953 6.556737 4.534208 44 H 2.799891 5.165123 2.693947 3.631329 2.579788 45 H 4.099204 4.604730 3.798469 2.526328 3.094644 46 H 4.288393 7.320203 6.177624 2.623578 3.062939 47 H 4.441999 8.546110 6.759276 3.893376 2.514762 48 H 3.111582 7.776575 5.647242 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304618 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753782 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866395 10.171772 7.449324 5.535830 42 H 11.070747 12.231023 13.937616 11.671123 9.565556 43 H 9.656044 11.097355 13.092049 11.581043 9.260709 44 H 5.955548 7.009235 8.973127 8.261371 6.070401 45 H 4.829135 5.474897 7.277783 6.601053 4.538396 46 H 5.804349 6.860896 8.438118 6.353267 4.009158 47 H 5.388513 6.968769 8.867411 7.527462 5.133016 48 H 6.710709 8.105402 9.918125 8.070723 5.680601 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522589 6.479422 6.126626 4.755405 4.377774 47 H 4.895916 6.910537 6.020039 4.915171 4.848636 48 H 3.518307 5.183450 4.621828 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904677060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000008 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 -0.000002916 -0.000001193 2 9 -0.000000965 -0.000001302 -0.000000268 3 9 0.000001044 0.000002874 0.000000885 4 8 0.000000454 0.000000796 0.000000317 5 7 -0.000001821 0.000000489 0.000000658 6 7 -0.000002118 0.000001558 0.000001364 7 7 -0.000002809 0.000001997 0.000001628 8 7 0.000000596 -0.000000989 -0.000000610 9 7 0.000001284 0.000001232 0.000000159 10 6 -0.000002598 0.000002278 0.000001533 11 6 -0.000002631 0.000001501 0.000001441 12 6 -0.000001365 -0.000000369 0.000000203 13 6 -0.000000200 -0.000000035 0.000000029 14 6 0.000000516 -0.000001118 -0.000000613 15 6 0.000001798 -0.000000862 -0.000000849 16 6 0.000000470 -0.000001501 -0.000000756 17 6 0.000000154 -0.000002542 -0.000001089 18 6 0.000000446 -0.000001491 -0.000000715 19 6 0.000001156 0.000000780 0.000000026 20 6 0.000000632 -0.000000891 -0.000000565 21 6 0.000000200 -0.000001385 -0.000000629 22 6 0.000000333 -0.000000822 -0.000000430 23 6 0.000000994 0.000000192 -0.000000207 24 6 0.000001382 0.000000692 -0.000000098 25 6 0.000001174 0.000000179 -0.000000284 26 6 -0.000000053 0.000000409 0.000000107 27 6 0.000000522 0.000001482 0.000000445 28 6 0.000000502 0.000001818 0.000000633 29 6 0.000000049 0.000001177 0.000000455 30 6 -0.000000433 0.000000081 0.000000134 31 6 -0.000000500 -0.000000327 0.000000026 32 1 -0.000002813 0.000002911 0.000001973 33 1 -0.000002580 0.000000811 0.000001027 34 1 0.000000479 0.000000583 0.000000075 35 1 0.000000139 -0.000001765 -0.000000742 36 1 0.000000041 -0.000003246 -0.000001345 37 1 -0.000000246 -0.000002238 -0.000000847 38 1 0.000000063 -0.000001254 -0.000000523 39 1 0.000001824 0.000001543 0.000000130 40 1 0.000001518 0.000000551 -0.000000187 41 1 0.000000847 0.000002022 0.000000587 42 1 0.000000115 0.000001481 0.000000576 43 1 -0.000000820 -0.000000474 0.000000032 44 1 -0.000001860 -0.000000901 0.000000120 45 1 -0.000001479 -0.000000558 0.000000185 46 1 0.000002261 -0.000000214 -0.000000703 47 1 0.000002283 -0.000001616 -0.000001304 48 1 0.000001934 -0.000000621 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000069 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= -2.36D-11 DEPred=-2.18D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00145 0.00250 0.00317 0.00410 0.00706 Eigenvalues --- 0.00801 0.01012 0.01188 0.01315 0.01633 Eigenvalues --- 0.01740 0.01802 0.01877 0.02091 0.02101 Eigenvalues --- 0.02151 0.02157 0.02185 0.02194 0.02198 Eigenvalues --- 0.02211 0.02221 0.02223 0.02228 0.02234 Eigenvalues --- 0.02245 0.02266 0.02267 0.02288 0.02401 Eigenvalues --- 0.02406 0.02487 0.02922 0.03702 0.04461 Eigenvalues --- 0.04716 0.04888 0.05139 0.05463 0.05557 Eigenvalues --- 0.05660 0.05934 0.06683 0.06875 0.07241 Eigenvalues --- 0.07786 0.08499 0.08657 0.09417 0.12708 Eigenvalues --- 0.14826 0.15565 0.15827 0.15969 0.15978 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16016 0.16038 0.16278 0.17168 0.17618 Eigenvalues --- 0.19026 0.19900 0.20820 0.21941 0.22015 Eigenvalues --- 0.22630 0.22879 0.23269 0.23547 0.23968 Eigenvalues --- 0.24506 0.24621 0.24877 0.24915 0.24959 Eigenvalues --- 0.25041 0.25173 0.25554 0.25937 0.26713 Eigenvalues --- 0.27818 0.29363 0.30166 0.30512 0.31155 Eigenvalues --- 0.33104 0.33786 0.34362 0.34541 0.34612 Eigenvalues --- 0.34678 0.34715 0.34924 0.35380 0.35421 Eigenvalues --- 0.35491 0.35504 0.35541 0.35571 0.35608 Eigenvalues --- 0.35658 0.35786 0.36102 0.36219 0.37462 Eigenvalues --- 0.38752 0.39589 0.39946 0.42003 0.42542 Eigenvalues --- 0.43082 0.43910 0.45787 0.45881 0.46487 Eigenvalues --- 0.46660 0.46995 0.47361 0.47482 0.47698 Eigenvalues --- 0.48064 0.49811 0.49907 0.51608 0.52330 Eigenvalues --- 0.53120 0.53949 0.54091 0.56103 0.60180 Eigenvalues --- 0.65164 0.67917 1.29641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.05182115D-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: 0.59622 0.40378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 -0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 0.00000 0.00000 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-0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.995159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963016 7.947840 6.665234 2 9 0 -2.011088 10.803287 2.889614 3 9 0 2.350932 9.528685 -0.056992 4 8 0 1.107014 8.410707 4.442774 5 7 0 1.133988 11.171126 5.057324 6 7 0 2.182972 10.901977 5.860212 7 7 0 2.700895 12.556630 4.412183 8 7 0 -0.483137 7.355953 6.490739 9 7 0 3.712761 4.224465 12.038967 10 6 0 3.095335 11.756940 5.438429 11 6 0 1.461345 12.153707 4.199002 12 6 0 -0.086786 10.393099 5.138051 13 6 0 -0.044955 9.172884 4.182939 14 6 0 -1.330283 8.308141 4.366302 15 6 0 -1.303729 7.079559 3.447144 16 6 0 -1.463339 7.861026 5.798932 17 6 0 -2.194664 7.256153 8.036033 18 6 0 -0.876017 7.013165 7.769761 19 6 0 2.938086 4.697820 11.320199 20 6 0 0.107447 6.424296 8.696808 21 6 0 -0.143009 6.371714 10.074293 22 6 0 0.779592 5.803404 10.938318 23 6 0 1.975743 5.285388 10.427478 24 6 0 2.242373 5.339982 9.055134 25 6 0 1.310130 5.907383 8.199177 26 6 0 0.061341 9.664370 2.744309 27 6 0 1.175570 9.352827 1.966132 28 6 0 1.266262 9.841963 0.672077 29 6 0 0.287212 10.640514 0.103481 30 6 0 -0.829296 10.957347 0.870818 31 6 0 -0.919828 10.467435 2.162855 32 1 0 4.075942 11.809885 5.889662 33 1 0 0.773224 12.537882 3.458345 34 1 0 0.973107 7.974699 5.303978 35 1 0 -2.195472 8.928504 4.118929 36 1 0 -2.751163 7.051748 8.938625 37 1 0 -1.057100 6.792200 10.479412 38 1 0 0.584369 5.765833 12.003944 39 1 0 3.171331 4.937230 8.667592 40 1 0 1.505753 5.947141 7.133913 41 1 0 1.965752 8.735909 2.374021 42 1 0 0.400654 11.001988 -0.911403 43 1 0 -1.628463 11.578195 0.483453 44 1 0 -0.935173 11.038189 4.903909 45 1 0 -0.171156 10.053150 6.171760 46 1 0 -0.415884 6.478990 3.655735 47 1 0 -2.191670 6.465495 3.611390 48 1 0 -1.283263 7.386182 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660335 4.226028 4.800532 0.000000 5 N 5.455308 3.837418 5.507704 2.828129 0.000000 6 N 5.988003 5.140461 6.076796 3.061575 1.348124 7 N 7.641798 5.253115 5.409663 4.441855 2.188842 8 N 2.555499 5.214101 7.458250 2.799151 4.384668 9 N 9.343796 12.639383 13.277859 9.056306 10.180840 10 C 7.260710 5.786317 5.976530 4.017714 2.082138 11 C 6.583813 3.949168 5.078937 3.767629 1.345119 12 C 4.072380 2.987752 5.803289 2.416288 1.449873 13 C 4.022139 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723338 3.831103 5.624388 2.928296 5.027531 16 C 1.734084 4.173855 7.184818 2.957707 4.272336 17 C 1.716941 6.253119 9.556354 5.014537 5.939666 18 C 2.539520 6.282456 8.831710 4.117569 5.355938 19 C 8.188670 11.525876 12.374267 8.027286 9.185970 20 C 3.984497 7.575438 9.555076 4.800184 6.068939 21 C 4.696626 8.645703 10.900878 6.118338 7.059395 22 C 6.071653 9.877670 11.715104 7.006948 7.970202 23 C 6.755329 10.156842 11.316822 6.807275 8.011805 24 C 6.293538 9.271099 10.029350 5.656170 7.156342 25 C 4.977572 7.949329 9.075320 4.518678 6.132638 26 C 5.240884 2.369221 3.620487 2.355820 2.961574 27 C 6.417432 3.620973 2.346366 2.650669 3.586559 28 C 7.575779 4.072179 1.343947 4.036337 4.584165 29 C 7.801992 3.615414 2.349650 4.947078 5.053626 30 C 6.869145 2.344334 3.607736 4.795158 4.628933 31 C 5.549270 1.353449 4.062862 3.679165 3.618189 32 H 8.066215 6.860427 6.598654 4.739454 3.123442 33 H 6.731427 3.329364 4.888970 4.256065 2.134223 34 H 4.164949 4.768174 5.749198 0.974528 3.209963 35 H 2.834518 2.249450 6.202284 3.358482 4.122528 36 H 2.452788 7.156277 10.634271 6.078238 6.864996 37 H 4.417689 8.637358 11.406965 6.613921 7.305812 38 H 6.771035 10.732351 12.757193 8.027441 8.819002 39 H 7.120633 9.728984 9.893072 5.845984 7.486405 40 H 4.918572 7.346047 8.077803 3.670201 5.633866 41 H 6.582425 4.511668 2.585862 2.263388 3.717826 42 H 8.834451 4.505964 2.589252 5.990066 6.015986 43 H 7.292114 2.556657 4.508675 5.761253 5.358837 44 H 4.094468 2.295683 6.139025 3.359589 2.079095 45 H 3.531335 3.836735 6.740426 2.705685 2.048228 46 H 4.207432 4.672383 5.544389 2.582669 5.136408 47 H 3.481133 4.401137 6.593587 3.918720 5.940849 48 H 4.619312 3.528040 4.881540 3.307600 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442476 0.000000 9 N 9.225315 11.340930 7.628539 0.000000 10 C 1.319571 1.359510 5.769012 10.034266 0.000000 11 C 2.201634 1.320710 5.661406 11.375711 2.088905 12 C 2.435627 3.602626 3.348301 10.005561 3.475080 13 C 3.281260 4.363712 2.969711 10.016210 4.256174 14 C 4.615486 5.856805 2.477408 10.048806 5.712247 15 C 5.708841 6.853220 3.164369 10.350659 6.722713 16 C 4.748339 6.427490 1.301726 8.885641 6.007464 17 C 6.098354 8.074270 2.308077 7.753211 7.415437 18 C 5.303457 7.402543 1.381215 6.860018 6.611365 19 C 8.298988 10.466033 6.487998 1.157935 9.189729 20 C 5.692425 7.917671 2.466478 5.385868 6.926875 21 C 6.609989 8.854404 3.731793 4.830899 7.808890 22 C 7.331581 9.585818 4.877074 3.508269 8.429474 23 C 7.242164 9.464702 5.082445 2.596090 8.247732 24 C 6.414580 8.593442 4.250726 3.508515 7.415217 25 C 5.583778 7.777406 2.869307 4.832063 6.710142 26 C 3.967599 4.256080 4.434071 11.371724 4.565331 27 C 4.310288 4.309772 5.216405 11.584448 4.639192 28 C 5.374080 4.839007 6.564867 12.913088 5.452592 29 C 6.066483 5.297384 7.223492 13.976977 6.131364 30 C 5.828454 5.249878 6.683814 13.809038 6.074961 31 C 4.846302 4.746983 5.348140 12.568737 5.339826 32 H 2.099642 2.152052 6.401875 9.771614 1.080743 33 H 3.229944 2.150831 6.134023 12.303692 3.150048 34 H 3.215918 4.977414 1.977851 8.181078 4.339041 35 H 5.108565 6.101123 3.321218 10.943591 6.142781 36 H 6.974710 8.973146 3.350915 7.706358 8.280805 37 H 6.980354 9.174010 4.069001 5.637113 8.203832 38 H 8.165840 10.403338 5.836393 3.487675 9.236032 39 H 6.666066 8.739856 4.893266 3.488172 7.545973 40 H 5.160556 7.247173 2.520736 5.647836 6.257411 41 H 4.110056 4.392318 4.984847 10.808161 4.448954 42 H 7.002958 6.004047 8.298576 14.987226 6.939137 43 H 6.625243 5.927528 7.431459 14.701561 6.848211 44 H 3.264337 3.970951 4.035000 10.905924 4.128838 45 H 2.521803 4.196689 2.733853 9.136876 3.756413 46 H 5.583599 6.871989 2.968305 9.612865 6.585090 47 H 6.623976 7.853686 3.464484 10.531314 7.699992 48 H 6.029577 6.830818 4.169375 11.308681 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956866 2.518774 1.506667 2.483359 17 C 7.216318 4.762550 4.810555 3.914175 4.677911 18 C 6.681224 4.355771 4.268529 3.669721 4.344233 19 C 10.415491 8.933365 8.936734 8.922448 9.254764 20 C 7.408741 5.334218 5.287058 4.936520 5.475378 21 C 8.397883 6.367196 6.524127 6.143333 6.765162 22 C 9.284908 7.447081 7.593973 7.342798 7.879497 23 C 9.286136 7.636805 7.628245 7.536890 7.918273 24 C 8.403503 6.804595 6.607669 6.599924 6.859338 25 C 7.418951 5.607452 5.350694 5.237018 5.548700 26 C 3.205144 2.506589 1.523979 2.531173 3.006434 27 C 3.593370 3.568862 2.536984 3.623738 3.675332 28 C 4.221543 4.698874 3.806982 4.768853 4.683667 29 C 4.521243 5.054501 4.348131 5.121317 5.137273 30 C 4.213684 4.367948 3.843129 4.414486 4.679720 31 C 3.558005 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181551 6.618920 7.568536 33 H 1.081515 2.856767 3.538031 4.810388 5.840133 34 H 4.350110 2.645669 1.931017 2.509188 3.071333 35 H 4.876542 2.762282 2.165304 1.092975 2.159884 36 H 8.138749 5.719082 5.868504 4.950108 5.679102 37 H 8.633185 6.514455 6.807178 6.304191 7.042457 38 H 10.123791 8.306776 8.554073 8.274225 8.860565 39 H 8.658515 7.269078 6.956822 7.080160 7.202000 40 H 6.865649 5.127006 4.638789 4.612710 4.771564 41 H 3.907215 3.820871 2.739721 3.875050 3.818978 42 H 5.344882 6.099527 5.431068 6.173096 6.106333 43 H 4.866563 5.044452 4.688199 5.085142 5.396911 44 H 2.735795 1.091203 2.188984 2.810391 4.234236 45 H 3.311974 1.091438 2.178579 2.765558 4.189093 46 H 6.001795 4.198311 2.769945 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861013 6.236298 5.758706 10.319310 6.777348 27 C 4.886683 7.252462 6.585221 10.595948 7.417491 28 C 6.136732 8.537697 7.935274 11.943187 8.798842 29 C 6.574811 8.974351 8.560526 12.967555 9.573613 30 C 5.854530 8.179448 7.946959 12.750074 9.092423 31 C 4.506643 6.814085 6.585689 11.490383 7.752084 32 H 6.803334 8.041384 7.145991 9.020360 7.254900 33 H 5.688018 7.593434 7.199361 11.312026 8.078408 34 H 2.488809 4.244432 3.228605 7.126990 3.829414 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336995 9.863351 6.983874 42 H 7.639942 10.041094 9.638631 13.992611 10.647016 43 H 6.488369 8.720212 8.631104 13.624536 9.850647 44 H 3.342812 5.069547 4.941399 9.816882 6.063097 45 H 2.571798 3.923428 3.505987 8.053159 4.429680 46 H 2.756896 4.791143 4.173999 8.553694 5.068460 47 H 2.695053 4.494733 4.395786 9.426813 5.581139 48 H 3.437681 5.711746 5.399110 10.229145 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086513 9.048288 7.955108 6.740179 27 C 8.738876 9.656879 9.422246 8.215530 7.123204 28 C 10.120788 11.042758 10.790440 9.565369 8.493532 29 C 10.854715 11.875763 11.752167 10.585385 9.433407 30 C 10.305483 11.423931 11.461637 10.391004 9.153367 31 C 8.942552 10.082161 10.175556 9.153896 7.886950 32 H 8.055084 8.510737 8.220198 7.432484 6.915425 33 H 9.090208 10.064950 10.129834 9.235378 8.168676 34 H 5.154725 6.041337 5.872642 4.756463 3.573452 35 H 6.798245 8.069778 8.394589 7.545732 6.169671 36 H 2.924834 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761528 7.499741 6.508674 42 H 11.934007 12.945453 12.795727 11.609569 10.477825 43 H 11.013548 12.184052 12.307451 11.285937 10.016278 44 H 7.009735 8.170525 8.489874 7.732983 6.498103 45 H 5.365029 6.456341 6.741800 6.029339 4.846856 46 H 6.425252 7.410910 7.280184 6.125127 4.893743 47 H 6.780481 7.934144 8.075831 7.110687 5.798438 48 H 7.825594 8.926423 8.915796 7.805227 6.523415 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532947 5.462909 6.244215 7.014399 7.069440 33 H 3.045274 3.540219 3.908242 3.884755 3.429498 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287354 8.326455 9.605250 10.008533 9.167158 37 H 8.326590 9.166109 10.530095 11.147943 10.474991 38 H 10.060467 10.675847 12.061966 12.863585 12.365143 39 H 8.191653 8.269832 9.571518 10.685952 10.631863 40 H 5.930661 6.197876 7.548663 8.540466 8.353500 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990766 4.917894 4.969555 4.035291 45 H 3.457257 4.471177 5.688347 6.113845 5.417629 46 H 3.347400 3.694106 4.800148 5.516442 5.289834 47 H 4.007579 4.730947 5.656623 5.990080 5.435396 48 H 2.667838 3.178191 3.938667 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375655 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434365 4.967823 4.926353 0.000000 35 H 2.796749 7.125200 4.719866 3.514822 0.000000 36 H 7.805880 8.862584 8.517772 5.285138 5.201968 37 H 9.093477 8.520040 9.255179 5.683763 6.805544 38 H 11.009755 9.279336 10.905208 7.065391 8.938873 39 H 9.467437 7.467837 9.521401 5.037093 8.088459 40 H 7.143383 6.521180 7.581837 2.782690 5.628296 41 H 3.371846 5.124643 4.129513 3.185817 4.516368 42 H 3.388286 7.772704 4.646770 6.937084 6.028553 43 H 2.134559 7.862634 3.941964 6.556737 4.534209 44 H 2.799888 5.165123 2.693948 3.631330 2.579790 45 H 4.099202 4.604730 3.798469 2.526330 3.094640 46 H 4.288396 7.320202 6.177629 2.623574 3.062939 47 H 4.441999 8.546109 6.759282 3.893374 2.514761 48 H 3.111584 7.776577 5.647249 3.725135 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866398 10.171774 7.449323 5.535828 42 H 11.070745 12.231027 13.937620 11.671122 9.565554 43 H 9.656040 11.097360 13.092054 11.581043 9.260707 44 H 5.955541 7.009246 8.973140 8.261379 6.070404 45 H 4.829119 5.474903 7.277794 6.601063 4.538400 46 H 5.804352 6.860891 8.438109 6.353255 4.009149 47 H 5.388521 6.968768 8.867406 7.527454 5.133011 48 H 6.710713 8.105401 9.918121 8.070713 5.680593 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506960 0.000000 45 H 4.552398 7.169271 6.066823 1.778052 0.000000 46 H 3.522593 6.479428 6.126631 4.755407 4.377772 47 H 4.895918 6.910540 6.020040 4.915172 4.848633 48 H 3.518307 5.183454 4.621832 4.442189 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903624137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000013 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2286 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000002920 -0.000001213 2 9 -0.000001043 -0.000001343 -0.000000300 3 9 0.000000987 0.000002852 0.000000898 4 8 0.000000432 0.000000898 0.000000173 5 7 -0.000002281 0.000001065 0.000001179 6 7 -0.000001874 0.000000987 0.000000755 7 7 -0.000003032 0.000002365 0.000001969 8 7 0.000000617 -0.000000826 -0.000000522 9 7 0.000001303 0.000001253 0.000000179 10 6 -0.000002609 0.000002352 0.000001656 11 6 -0.000002334 0.000000742 0.000000773 12 6 -0.000001379 -0.000000128 0.000000406 13 6 -0.000000035 -0.000000013 0.000000044 14 6 0.000000550 -0.000001038 -0.000000583 15 6 0.000001807 -0.000000886 -0.000000864 16 6 0.000000352 -0.000001597 -0.000000733 17 6 0.000000135 -0.000002713 -0.000001155 18 6 0.000000446 -0.000001453 -0.000000722 19 6 0.000001076 0.000000832 -0.000000069 20 6 0.000000596 -0.000000912 -0.000000533 21 6 0.000000203 -0.000001417 -0.000000608 22 6 0.000000389 -0.000000872 -0.000000474 23 6 0.000001019 0.000000182 -0.000000135 24 6 0.000001357 0.000000747 -0.000000068 25 6 0.000001240 0.000000138 -0.000000284 26 6 0.000000068 0.000000448 0.000000194 27 6 0.000000466 0.000001435 0.000000477 28 6 0.000000561 0.000001817 0.000000568 29 6 0.000000046 0.000001160 0.000000474 30 6 -0.000000437 0.000000099 0.000000158 31 6 -0.000000428 -0.000000204 -0.000000000 32 1 -0.000002792 0.000002912 0.000001986 33 1 -0.000002585 0.000000797 0.000001051 34 1 0.000000536 0.000000528 0.000000105 35 1 0.000000102 -0.000001756 -0.000000743 36 1 0.000000039 -0.000003294 -0.000001356 37 1 -0.000000269 -0.000002242 -0.000000850 38 1 0.000000051 -0.000001257 -0.000000537 39 1 0.000001834 0.000001580 0.000000132 40 1 0.000001521 0.000000576 -0.000000193 41 1 0.000000845 0.000001991 0.000000597 42 1 0.000000122 0.000001477 0.000000575 43 1 -0.000000817 -0.000000462 0.000000042 44 1 -0.000001828 -0.000000935 0.000000165 45 1 -0.000001484 -0.000000539 0.000000188 46 1 0.000002250 -0.000000191 -0.000000711 47 1 0.000002283 -0.000001620 -0.000001296 48 1 0.000001933 -0.000000615 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000065 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= -5.00D-12 DEPred=-8.00D-12 R= 6.26D-01 Trust test= 6.26D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00242 0.00260 0.00379 0.00704 Eigenvalues --- 0.00831 0.01010 0.01268 0.01354 0.01640 Eigenvalues --- 0.01772 0.01821 0.01871 0.02079 0.02100 Eigenvalues --- 0.02150 0.02156 0.02186 0.02191 0.02204 Eigenvalues --- 0.02210 0.02219 0.02221 0.02226 0.02234 Eigenvalues --- 0.02247 0.02265 0.02268 0.02288 0.02387 Eigenvalues --- 0.02438 0.02490 0.02971 0.03690 0.04472 Eigenvalues --- 0.04795 0.04966 0.05104 0.05477 0.05561 Eigenvalues --- 0.05663 0.05955 0.06684 0.06932 0.07538 Eigenvalues --- 0.07811 0.08504 0.08637 0.09461 0.12773 Eigenvalues --- 0.14822 0.15577 0.15809 0.15970 0.15983 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16017 0.16036 0.16225 0.16997 0.17767 Eigenvalues --- 0.18925 0.19843 0.20993 0.21987 0.22055 Eigenvalues --- 0.22540 0.22930 0.23134 0.23567 0.23981 Eigenvalues --- 0.24563 0.24633 0.24813 0.24876 0.25001 Eigenvalues --- 0.25057 0.25164 0.25544 0.25939 0.26433 Eigenvalues --- 0.27831 0.29339 0.30238 0.30564 0.31164 Eigenvalues --- 0.33197 0.33952 0.34369 0.34555 0.34615 Eigenvalues --- 0.34682 0.34802 0.34955 0.35395 0.35437 Eigenvalues --- 0.35493 0.35506 0.35543 0.35575 0.35611 Eigenvalues --- 0.35667 0.35788 0.36109 0.36313 0.37638 Eigenvalues --- 0.38837 0.39428 0.39955 0.42012 0.42540 Eigenvalues --- 0.43011 0.43890 0.45801 0.45988 0.46487 Eigenvalues --- 0.46774 0.47001 0.47356 0.47546 0.47727 Eigenvalues --- 0.48059 0.49937 0.50181 0.51821 0.52382 Eigenvalues --- 0.52983 0.53832 0.54105 0.56070 0.60179 Eigenvalues --- 0.64995 0.67879 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.31536951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65880 0.34120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -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 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.137810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947825 6.665227 2 9 0 -2.011085 10.803289 2.889621 3 9 0 2.350934 9.528694 -0.056991 4 8 0 1.107017 8.410701 4.442771 5 7 0 1.133990 11.171124 5.057321 6 7 0 2.182986 10.901971 5.860192 7 7 0 2.700881 12.556645 4.412175 8 7 0 -0.483137 7.355948 6.490738 9 7 0 3.712757 4.224475 12.038978 10 6 0 3.095337 11.756946 5.438409 11 6 0 1.461332 12.153714 4.199003 12 6 0 -0.086780 10.393092 5.138056 13 6 0 -0.044951 9.172880 4.182940 14 6 0 -1.330281 8.308138 4.366300 15 6 0 -1.303728 7.079558 3.447139 16 6 0 -1.463339 7.861018 5.798929 17 6 0 -2.194667 7.256138 8.036027 18 6 0 -0.876019 7.013157 7.769758 19 6 0 2.938082 4.697827 11.320207 20 6 0 0.107445 6.424292 8.696809 21 6 0 -0.143004 6.371732 10.074296 22 6 0 0.779597 5.803425 10.938323 23 6 0 1.975740 5.285391 10.427484 24 6 0 2.242363 5.339963 9.055137 25 6 0 1.310120 5.907361 8.199178 26 6 0 0.061344 9.664372 2.744312 27 6 0 1.175572 9.352831 1.966134 28 6 0 1.266264 9.841971 0.672080 29 6 0 0.287215 10.640524 0.103487 30 6 0 -0.829293 10.957355 0.870826 31 6 0 -0.919825 10.467439 2.162861 32 1 0 4.075949 11.809892 5.889631 33 1 0 0.773200 12.537891 3.458357 34 1 0 0.973112 7.974693 5.303975 35 1 0 -2.195469 8.928502 4.118930 36 1 0 -2.751168 7.051727 8.938617 37 1 0 -1.057088 6.792233 10.479414 38 1 0 0.584381 5.765871 12.003951 39 1 0 3.171314 4.937197 8.667596 40 1 0 1.505737 5.947102 7.133911 41 1 0 1.965754 8.735910 2.374020 42 1 0 0.400656 11.002002 -0.911395 43 1 0 -1.628460 11.578204 0.483463 44 1 0 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6.253117 9.556356 5.014541 5.939677 18 C 2.539520 6.282453 8.831713 4.117572 5.355945 19 C 8.188670 11.525871 12.374274 8.027288 9.185971 20 C 3.984497 7.575434 9.555080 4.800187 6.068944 21 C 4.696626 8.645691 10.900876 6.118334 7.059385 22 C 6.071653 9.877659 11.715103 7.006945 7.970192 23 C 6.755329 10.156837 11.316828 6.807277 8.011807 24 C 6.293537 9.271102 10.029363 5.656179 7.156358 25 C 4.977570 7.949334 9.075333 4.518689 6.132658 26 C 5.240885 2.369221 3.620487 2.355820 2.961568 27 C 6.417433 3.620973 2.346366 2.650668 3.586553 28 C 7.575779 4.072179 1.343947 4.036336 4.584156 29 C 7.801991 3.615414 2.349650 4.947077 5.053616 30 C 6.869144 2.344334 3.607736 4.795158 4.628922 31 C 5.549270 1.353449 4.062862 3.679165 3.618180 32 H 8.066237 6.860415 6.598625 4.739458 3.123442 33 H 6.731422 3.329347 4.888986 4.256078 2.134222 34 H 4.164955 4.768175 5.749197 0.974528 3.209967 35 H 2.834518 2.249449 6.202283 3.358483 4.122526 36 H 2.452789 7.156276 10.634273 6.078242 6.865008 37 H 4.417690 8.637339 11.406956 6.613912 7.305792 38 H 6.771036 10.732335 12.757188 8.027434 8.818985 39 H 7.120632 9.728992 9.893093 5.845998 7.486430 40 H 4.918570 7.346059 8.077823 3.670222 5.633900 41 H 6.582426 4.511668 2.585862 2.263388 3.717823 42 H 8.834450 4.505964 2.589252 5.990066 6.015975 43 H 7.292113 2.556657 4.508675 5.761253 5.358826 44 H 4.094465 2.295687 6.139031 3.359589 2.079094 45 H 3.531350 3.836742 6.740423 2.705681 2.048228 46 H 4.207429 4.672383 5.544391 2.582669 5.136410 47 H 3.481127 4.401136 6.593587 3.918720 5.940849 48 H 4.619309 3.528040 4.881540 3.307598 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481080 6.442486 0.000000 9 N 9.225321 11.340946 7.628539 0.000000 10 C 1.319571 1.359510 5.769025 10.034283 0.000000 11 C 2.201634 1.320710 5.661410 11.375717 2.088905 12 C 2.435627 3.602626 3.348296 10.005550 3.475080 13 C 3.281255 4.363715 2.969710 10.016208 4.256174 14 C 4.615487 5.856806 2.477409 10.048807 5.712249 15 C 5.708838 6.853223 3.164373 10.350667 6.722714 16 C 4.748350 6.427497 1.301726 8.885641 6.007475 17 C 6.098377 8.074284 2.308077 7.753210 7.415460 18 C 5.303474 7.402556 1.381215 6.860018 6.611384 19 C 8.298996 10.466049 6.487998 1.157935 9.189747 20 C 5.692440 7.917685 2.466479 5.385867 6.926895 21 C 6.609990 8.854402 3.731790 4.830899 7.808895 22 C 7.331581 9.585818 4.877072 3.508269 8.429479 23 C 7.242174 9.464718 5.082445 2.596090 8.247751 24 C 6.414603 8.593476 4.250728 3.508515 7.415252 25 C 5.583806 7.777440 2.869310 4.832063 6.710179 26 C 3.967584 4.256074 4.434071 11.371724 4.565319 27 C 4.310268 4.309769 5.216407 11.584452 4.639177 28 C 5.374057 4.838997 6.564868 12.913093 5.452571 29 C 6.066461 5.297367 7.223493 13.976979 6.131341 30 C 5.828436 5.249859 6.683814 13.809037 6.074939 31 C 4.846288 4.746968 5.348139 12.568735 5.339810 32 H 2.099642 2.152052 6.401891 9.771639 1.080743 33 H 3.229944 2.150831 6.134023 12.303696 3.150048 34 H 3.215918 4.977426 1.977855 8.181079 4.339050 35 H 5.108565 6.101119 3.321217 10.943590 6.142780 36 H 6.974737 8.973161 3.350915 7.706356 8.280831 37 H 6.980346 9.173993 4.068996 5.637113 8.203825 38 H 8.165833 10.403327 5.836390 3.487674 9.236028 39 H 6.666097 8.739903 4.893269 3.488173 7.546019 40 H 5.160596 7.247225 2.520741 5.647837 6.257463 41 H 4.110037 4.392323 4.984850 10.808167 4.448943 42 H 7.002935 6.004028 8.298577 14.987229 6.939111 43 H 6.625226 5.927505 7.431458 14.701560 6.848189 44 H 3.264339 3.970948 4.034990 10.905907 4.128838 45 H 2.521806 4.196689 2.733848 9.136858 3.756414 46 H 5.583598 6.871997 2.968309 9.612875 6.585094 47 H 6.623977 7.853688 3.464488 10.531324 7.699995 48 H 6.029569 6.830816 4.169378 11.308689 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956867 2.518775 1.506667 2.483359 17 C 7.216324 4.762552 4.810557 3.914175 4.677910 18 C 6.681230 4.355768 4.268530 3.669722 4.344235 19 C 10.415497 8.933355 8.936732 8.922449 9.254772 20 C 7.408747 5.334212 5.287057 4.936520 5.475382 21 C 8.397873 6.367178 6.524118 6.143330 6.765168 22 C 9.284900 7.447063 7.593965 7.342796 7.879504 23 C 9.286143 7.636795 7.628243 7.536891 7.918280 24 C 8.403526 6.804597 6.607675 6.599927 6.859344 25 C 7.418975 5.607458 5.350701 5.237022 5.548704 26 C 3.205139 2.506589 1.523979 2.531173 3.006435 27 C 3.593370 3.568861 2.536984 3.623739 3.675333 28 C 4.221540 4.698874 3.806981 4.768853 4.683667 29 C 4.521233 5.054501 4.348131 5.121317 5.137274 30 C 4.213669 4.367949 3.843129 4.414485 4.679721 31 C 3.557992 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618923 7.568537 33 H 1.081515 2.856767 3.538035 4.810385 5.840133 34 H 4.350119 2.645667 1.931017 2.509191 3.071336 35 H 4.876535 2.762283 2.165304 1.092975 2.159884 36 H 8.138757 5.719086 5.868506 4.950108 5.679101 37 H 8.633161 6.514428 6.807164 6.304186 7.042462 38 H 10.123773 8.306752 8.554062 8.274222 8.860573 39 H 8.658549 7.269087 6.956833 7.080166 7.202006 40 H 6.865689 5.127024 4.638805 4.612717 4.771566 41 H 3.907222 3.820870 2.739721 3.875051 3.818979 42 H 5.344871 6.099527 5.431068 6.173096 6.106334 43 H 4.866546 5.044453 4.688199 5.085142 5.396911 44 H 2.735793 1.091203 2.188984 2.810387 4.234234 45 H 3.311974 1.091438 2.178579 2.765563 4.189096 46 H 6.001800 4.198311 2.769945 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024241 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539931 4.939388 3.765114 2.454976 2.421166 25 C 4.155724 3.758903 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319310 6.777349 27 C 4.886684 7.252464 6.585223 10.595952 7.417494 28 C 6.136733 8.537699 7.935276 11.943191 8.798845 29 C 6.574812 8.974352 8.560526 12.967557 9.573615 30 C 5.854530 8.179448 7.946959 12.750074 9.092422 31 C 4.506643 6.814085 6.585688 11.490381 7.752083 32 H 6.803348 8.041413 7.146015 9.020386 7.254927 33 H 5.688015 7.593432 7.199360 11.312029 8.078409 34 H 2.488813 4.244438 3.228610 7.126991 3.829418 35 H 2.120834 4.259161 4.328747 9.803589 5.703635 36 H 3.488710 1.079882 2.209955 6.601544 2.936633 37 H 4.818119 2.734855 2.724670 4.588557 2.160833 38 H 6.861857 5.068374 4.649395 2.673600 3.405609 39 H 6.185304 5.879637 4.636446 2.673582 3.405819 40 H 3.776329 4.027453 2.685802 4.597540 2.150716 41 H 4.924847 7.180332 6.336998 9.863357 6.983878 42 H 7.639942 10.041094 9.638631 13.992614 10.647017 43 H 6.488368 8.720211 8.631102 13.624534 9.850646 44 H 3.342805 5.069540 4.941388 9.816866 6.063083 45 H 2.571804 3.923436 3.505985 8.053142 4.429671 46 H 2.756897 4.791143 4.174003 8.553704 5.068466 47 H 2.695053 4.494731 4.395789 9.426823 5.581145 48 H 3.437681 5.711746 5.399112 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038153 9.086507 9.048288 7.955116 6.740188 27 C 8.738872 9.656876 9.422249 8.215541 7.123216 28 C 10.120784 11.042755 10.790444 9.565380 8.493544 29 C 10.854708 11.875758 11.752169 10.585395 9.433418 30 C 10.305474 11.423923 11.461636 10.391011 9.153375 31 C 8.942543 10.082152 10.175554 9.153902 7.886957 32 H 8.055096 8.510750 8.220225 7.432526 6.915468 33 H 9.090192 10.064937 10.129836 9.235397 8.168696 34 H 5.154722 6.041335 5.872644 4.756471 3.573462 35 H 6.798240 8.069774 8.394588 7.545735 6.169674 36 H 2.924838 4.245396 5.261210 5.280063 4.283737 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145308 1.083807 41 H 8.326491 9.129826 8.761533 7.499753 6.508688 42 H 11.934001 12.945448 12.795730 11.609580 10.477835 43 H 11.013538 12.184043 12.307449 11.285944 10.016285 44 H 7.009708 8.170499 8.489859 7.732979 6.498102 45 H 5.365007 6.456319 6.741785 6.029334 4.846856 46 H 6.425260 7.410920 7.280193 6.125134 4.893749 47 H 6.780492 7.934155 8.075840 7.110692 5.798440 48 H 7.825599 8.926429 8.915802 7.805234 6.523420 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462890 6.244189 7.014371 7.069415 33 H 3.045277 3.540232 3.908253 3.884757 3.429490 34 H 3.199721 3.616827 5.002712 5.884062 5.638950 35 H 2.743042 4.022251 4.969788 5.021804 4.066062 36 H 7.287356 8.326457 9.605252 10.008534 9.167158 37 H 8.326576 9.166099 10.530084 11.147930 10.474975 38 H 10.060456 10.675840 12.061959 12.863575 12.365130 39 H 8.191666 8.269849 9.571536 10.685969 10.631876 40 H 5.930678 6.197896 7.548683 8.540484 8.353517 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746691 3.990770 4.917899 4.969562 4.035297 45 H 3.457257 4.471175 5.688344 6.113845 5.417631 46 H 3.347401 3.694108 4.800150 5.516443 5.289836 47 H 4.007579 4.730948 5.656624 5.990080 5.435395 48 H 2.667838 3.178191 3.938667 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375638 0.000000 33 H 2.971769 4.165240 0.000000 34 H 4.434365 4.967831 4.926362 0.000000 35 H 2.796748 7.125200 4.719855 3.514824 0.000000 36 H 7.805881 8.862617 8.517770 5.285144 5.201968 37 H 9.093461 8.520039 9.255148 5.683756 6.805536 38 H 11.009742 9.279339 10.905185 7.065386 8.938868 39 H 9.467448 7.467891 9.521432 5.037105 8.088464 40 H 7.143398 6.521237 7.581873 2.782711 5.628302 41 H 3.371846 5.124628 4.129531 3.185817 4.516368 42 H 3.388286 7.772672 4.646771 6.937084 6.028551 43 H 2.134559 7.862609 3.941949 6.556738 4.534208 44 H 2.799893 5.165123 2.693943 3.631327 2.579787 45 H 4.099205 4.604731 3.798467 2.526324 3.094648 46 H 4.288397 7.320207 6.177635 2.623578 3.062939 47 H 4.441999 8.546112 6.759279 3.893378 2.514760 48 H 3.111584 7.776572 5.647248 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304626 0.000000 38 H 4.709095 2.464153 0.000000 39 H 6.294481 4.960164 4.302347 0.000000 40 H 4.753777 4.298221 4.959740 2.479162 0.000000 41 H 8.257104 8.866390 10.171769 7.449342 5.535850 42 H 11.070745 12.231014 13.937610 11.671139 9.565572 43 H 9.656040 11.097343 13.092040 11.581055 9.260722 44 H 5.955535 7.009209 8.973107 8.261383 6.070416 45 H 4.829129 5.474874 7.277765 6.601064 4.538412 46 H 5.804351 6.860900 8.438120 6.353261 4.009150 47 H 5.388519 6.968780 8.867420 7.527456 5.133007 48 H 6.710712 8.105404 9.918127 8.070720 5.680597 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966882 4.506967 0.000000 45 H 4.552393 7.169271 6.066826 1.778052 0.000000 46 H 3.522595 6.479430 6.126632 4.755405 4.377773 47 H 4.895919 6.910540 6.020039 4.915169 4.848638 48 H 3.518307 5.183454 4.621832 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902631370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000024 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2192 1140. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000002923 -0.000001206 2 9 -0.000001012 -0.000001274 -0.000000246 3 9 0.000000971 0.000002874 0.000000926 4 8 0.000000392 0.000000821 0.000000275 5 7 -0.000002029 0.000000446 0.000000740 6 7 -0.000002180 0.000001766 0.000001405 7 7 -0.000002847 0.000001993 0.000001610 8 7 0.000000569 -0.000000864 -0.000000628 9 7 0.000001269 0.000001256 0.000000100 10 6 -0.000002454 0.000002142 0.000001532 11 6 -0.000002631 0.000001378 0.000001333 12 6 -0.000001244 -0.000000223 0.000000220 13 6 -0.000000154 -0.000000108 0.000000117 14 6 0.000000555 -0.000001067 -0.000000592 15 6 0.000001791 -0.000000878 -0.000000884 16 6 0.000000548 -0.000001537 -0.000000663 17 6 0.000000162 -0.000002551 -0.000001053 18 6 0.000000486 -0.000001516 -0.000000827 19 6 0.000001262 0.000000715 0.000000178 20 6 0.000000607 -0.000000913 -0.000000569 21 6 0.000000201 -0.000001455 -0.000000595 22 6 0.000000160 -0.000000824 -0.000000442 23 6 0.000000989 0.000000205 -0.000000235 24 6 0.000001366 0.000000820 -0.000000240 25 6 0.000001257 0.000000194 -0.000000281 26 6 0.000000007 0.000000352 0.000000115 27 6 0.000000452 0.000001458 0.000000531 28 6 0.000000590 0.000001817 0.000000514 29 6 0.000000057 0.000001167 0.000000464 30 6 -0.000000457 0.000000087 0.000000180 31 6 -0.000000439 -0.000000320 -0.000000028 32 1 -0.000002786 0.000002921 0.000001998 33 1 -0.000002562 0.000000812 0.000001014 34 1 0.000000486 0.000000572 0.000000023 35 1 0.000000126 -0.000001762 -0.000000751 36 1 0.000000017 -0.000003269 -0.000001339 37 1 -0.000000280 -0.000002291 -0.000000840 38 1 0.000000037 -0.000001311 -0.000000513 39 1 0.000001882 0.000001589 0.000000138 40 1 0.000001554 0.000000601 -0.000000163 41 1 0.000000849 0.000002014 0.000000599 42 1 0.000000120 0.000001474 0.000000573 43 1 -0.000000829 -0.000000469 0.000000040 44 1 -0.000001849 -0.000000894 0.000000118 45 1 -0.000001528 -0.000000577 0.000000161 46 1 0.000002265 -0.000000197 -0.000000702 47 1 0.000002298 -0.000001617 -0.000001300 48 1 0.000001940 -0.000000635 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001243 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 0.000000072 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 4.41D-11 DEPred=-1.14D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00169 0.00293 0.00389 0.00703 Eigenvalues --- 0.00920 0.00994 0.01226 0.01381 0.01642 Eigenvalues --- 0.01744 0.01801 0.01885 0.02092 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02203 Eigenvalues --- 0.02209 0.02217 0.02226 0.02232 0.02238 Eigenvalues --- 0.02248 0.02267 0.02271 0.02291 0.02373 Eigenvalues --- 0.02458 0.02491 0.03055 0.03746 0.04486 Eigenvalues --- 0.04876 0.05003 0.05217 0.05416 0.05557 Eigenvalues --- 0.05662 0.05958 0.06697 0.06931 0.07573 Eigenvalues --- 0.07815 0.08486 0.08661 0.09435 0.12751 Eigenvalues --- 0.15135 0.15608 0.15798 0.15970 0.15981 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16015 0.16040 0.16255 0.17061 0.17735 Eigenvalues --- 0.18766 0.19847 0.21104 0.22000 0.22220 Eigenvalues --- 0.22665 0.22898 0.23159 0.23563 0.23973 Eigenvalues --- 0.24542 0.24639 0.24857 0.24874 0.24974 Eigenvalues --- 0.25057 0.25136 0.25508 0.25946 0.26854 Eigenvalues --- 0.27798 0.29339 0.30211 0.30406 0.31096 Eigenvalues --- 0.33165 0.33853 0.34366 0.34558 0.34623 Eigenvalues --- 0.34693 0.34777 0.34941 0.35389 0.35432 Eigenvalues --- 0.35493 0.35511 0.35544 0.35582 0.35614 Eigenvalues --- 0.35638 0.35789 0.36099 0.36240 0.37780 Eigenvalues --- 0.38968 0.39508 0.39982 0.42053 0.42540 Eigenvalues --- 0.43054 0.43886 0.45801 0.45996 0.46455 Eigenvalues --- 0.46710 0.47001 0.47363 0.47488 0.47713 Eigenvalues --- 0.48076 0.49869 0.50064 0.51376 0.52247 Eigenvalues --- 0.53106 0.53740 0.54109 0.56143 0.60270 Eigenvalues --- 0.65100 0.68419 1.29924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.34455913D-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= 1.33463212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009332 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 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73987 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 -0.00001 -0.00001 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02607 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D113 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000591 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-7.985332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947796 6.665219 2 9 0 -2.011082 10.803310 2.889643 3 9 0 2.350887 9.528672 -0.057025 4 8 0 1.106997 8.410670 4.442746 5 7 0 1.134044 11.171079 5.057306 6 7 0 2.183013 10.901919 5.860208 7 7 0 2.700973 12.556567 4.412185 8 7 0 -0.483141 7.355972 6.490747 9 7 0 3.712784 4.224557 12.039003 10 6 0 3.095388 11.756876 5.438440 11 6 0 1.461422 12.153657 4.198989 12 6 0 -0.086754 10.393087 5.138044 13 6 0 -0.044959 9.172873 4.182928 14 6 0 -1.330300 8.308151 4.366304 15 6 0 -1.303780 7.079578 3.447136 16 6 0 -1.463346 7.861028 5.798933 17 6 0 -2.194683 7.256111 8.036018 18 6 0 -0.876027 7.013157 7.769761 19 6 0 2.938103 4.697891 11.320226 20 6 0 0.107442 6.424305 8.696813 21 6 0 -0.143077 6.371599 10.074282 22 6 0 0.779531 5.803309 10.938312 23 6 0 1.975754 5.285436 10.427496 24 6 0 2.242446 5.340151 9.055171 25 6 0 1.310194 5.907531 8.199207 26 6 0 0.061328 9.664366 2.744303 27 6 0 1.175545 9.352814 1.966111 28 6 0 1.266228 9.841959 0.672059 29 6 0 0.287182 10.640526 0.103481 30 6 0 -0.829312 10.957369 0.870833 31 6 0 -0.919836 10.467449 2.162868 32 1 0 4.075990 11.809811 5.889685 33 1 0 0.773314 12.537828 3.458317 34 1 0 0.973103 7.974686 5.303964 35 1 0 -2.195482 8.928531 4.118948 36 1 0 -2.751190 7.051691 8.938602 37 1 0 -1.057227 6.791970 10.479387 38 1 0 0.584257 5.765642 12.003925 39 1 0 3.171458 4.937510 8.667645 40 1 0 1.505868 5.947382 7.133956 41 1 0 1.965724 8.735881 2.373984 42 1 0 0.400616 11.002006 -0.911402 43 1 0 -1.628473 11.578231 0.483480 44 1 0 -0.935122 11.038203 4.903907 45 1 0 -0.171121 10.053142 6.171754 46 1 0 -0.415952 6.478982 3.655716 47 1 0 -2.191738 6.465537 3.611378 48 1 0 -1.283312 7.386214 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660344 4.226023 4.800534 0.000000 5 N 5.455364 3.837425 5.507685 2.828122 0.000000 6 N 5.988046 5.140468 6.076811 3.061589 1.348122 7 N 7.641854 5.253142 5.409672 4.441864 2.188841 8 N 2.555498 5.214086 7.458261 2.799149 4.384642 9 N 9.343801 12.639359 13.277886 9.056311 10.180773 10 C 7.260755 5.786336 5.976564 4.017735 2.082136 11 C 6.583872 3.949190 5.078912 3.767623 1.345119 12 C 4.072432 2.987746 5.803279 2.416290 1.449875 13 C 4.022157 2.862961 4.883019 1.405511 2.479397 14 C 2.842655 2.978222 5.882742 2.440650 3.840161 15 C 3.723303 3.831091 5.624393 2.928292 5.027526 16 C 1.734084 4.173847 7.184821 2.957704 4.272339 17 C 1.716940 6.253119 9.556363 5.014549 5.939707 18 C 2.539521 6.282448 8.831724 4.117579 5.355941 19 C 8.188676 11.525853 12.374292 8.027291 9.185910 20 C 3.984499 7.575424 9.555094 4.800192 6.068920 21 C 4.696624 8.645723 10.900933 6.118390 7.059468 22 C 6.071652 9.877682 11.715158 7.006993 7.970249 23 C 6.755334 10.156821 11.316844 6.807280 8.011754 24 C 6.293546 9.271048 10.029335 5.656129 7.156199 25 C 4.977578 7.949276 9.075300 4.518628 6.132496 26 C 5.240894 2.369219 3.620487 2.355819 2.961569 27 C 6.417440 3.620972 2.346366 2.650670 3.586544 28 C 7.575783 4.072178 1.343948 4.036337 4.584149 29 C 7.801994 3.615414 2.349651 4.947077 5.053618 30 C 6.869149 2.344336 3.607736 4.795157 4.628931 31 C 5.549277 1.353448 4.062863 3.679162 3.618189 32 H 8.066256 6.860447 6.598707 4.739484 3.123440 33 H 6.731487 3.329385 4.888904 4.256040 2.134220 34 H 4.164963 4.768166 5.749205 0.974529 3.209933 35 H 2.834515 2.249442 6.202289 3.358481 4.122533 36 H 2.452785 7.156277 10.634280 6.078253 6.865046 37 H 4.417682 8.637412 11.407048 6.614007 7.305972 38 H 6.771032 10.732382 12.757268 8.027507 8.819100 39 H 7.120642 9.728907 9.893026 5.845906 7.486186 40 H 4.918584 7.345962 8.077741 3.670081 5.633625 41 H 6.582435 4.511668 2.585860 2.263394 3.717809 42 H 8.834452 4.505964 2.589253 5.990067 6.015977 43 H 7.292120 2.556661 4.508675 5.761252 5.358840 44 H 4.094541 2.295675 6.139005 3.359591 2.079095 45 H 3.531399 3.836725 6.740421 2.705692 2.048227 46 H 4.207393 4.672378 5.544407 2.582675 5.136411 47 H 3.481082 4.401114 6.593589 3.918721 5.940847 48 H 4.619281 3.528024 4.881538 3.307587 5.218773 6 7 8 9 10 6 N 0.000000 7 N 2.258963 0.000000 8 N 4.481038 6.442453 0.000000 9 N 9.225229 11.340833 7.628544 0.000000 10 C 1.319571 1.359511 5.768984 10.034163 0.000000 11 C 2.201634 1.320711 5.661383 11.375634 2.088904 12 C 2.435626 3.602630 3.348283 10.005522 3.475081 13 C 3.281269 4.363724 2.969707 10.016205 4.256191 14 C 4.615490 5.856818 2.477414 10.048818 5.712259 15 C 5.708847 6.853232 3.164397 10.350711 6.722730 16 C 4.748337 6.427496 1.301726 8.885646 6.007465 17 C 6.098384 8.074308 2.308075 7.753216 7.415467 18 C 5.303450 7.402542 1.381216 6.860022 6.611358 19 C 8.298910 10.465947 6.488002 1.157935 9.189636 20 C 5.692394 7.917644 2.466479 5.385871 6.926841 21 C 6.610061 8.854479 3.731804 4.830898 7.808962 22 C 7.331625 9.585863 4.877083 3.508268 8.429516 23 C 7.242096 9.464632 5.082448 2.596091 8.247654 24 C 6.414404 8.593266 4.250721 3.508518 7.415025 25 C 5.583604 7.777241 2.869297 4.832067 6.709961 26 C 3.967612 4.256100 4.434069 11.371723 4.565358 27 C 4.310303 4.309785 5.216411 11.584461 4.639222 28 C 5.374095 4.839022 6.564872 12.913103 5.452625 29 C 6.066499 5.297409 7.223494 13.976984 6.131399 30 C 5.828468 5.249907 6.683811 13.809033 6.074992 31 C 4.846313 4.747009 5.348133 12.568727 5.339852 32 H 2.099643 2.152051 6.401846 9.771494 1.080742 33 H 3.229943 2.150833 6.133999 12.303622 3.150048 34 H 3.215895 4.977393 1.977854 8.181080 4.339025 35 H 5.108568 6.101140 3.321217 10.943593 6.142793 36 H 6.974749 8.973193 3.350914 7.706369 8.280843 37 H 6.980519 9.174180 4.069020 5.637110 8.204002 38 H 8.165943 10.403445 5.836405 3.487671 9.236139 39 H 6.665801 8.739584 4.893254 3.488178 7.545681 40 H 5.160271 7.246906 2.520714 5.647839 6.257121 41 H 4.110072 4.392323 4.984860 10.808184 4.448983 42 H 7.002975 6.004073 8.298578 14.987236 6.939173 43 H 6.625257 5.927561 7.431455 14.701553 6.848242 44 H 3.264330 3.970946 4.034993 10.905887 4.128829 45 H 2.521791 4.196683 2.733833 9.136833 3.756400 46 H 5.583617 6.872009 2.968337 9.612928 6.585118 47 H 6.623984 7.853698 3.464526 10.531392 7.700008 48 H 6.029576 6.830823 4.169396 11.308730 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525525 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754957 2.547341 1.559960 0.000000 15 C 5.827341 3.914034 2.551060 1.534590 0.000000 16 C 5.435140 2.956873 2.518776 1.506667 2.483360 17 C 7.216360 4.762587 4.810571 3.914172 4.677896 18 C 6.681228 4.355779 4.268537 3.669726 4.344245 19 C 10.415423 8.933330 8.936730 8.922459 9.254812 20 C 7.408721 5.334209 5.287061 4.936526 5.475403 21 C 8.397957 6.367259 6.524172 6.143350 6.765170 22 C 9.284954 7.447122 7.594008 7.342814 7.879516 23 C 9.286081 7.636776 7.628242 7.536899 7.918315 24 C 8.403354 6.804500 6.607626 6.599925 6.859400 25 C 7.418807 5.607352 5.350644 5.237015 5.548759 26 C 3.205143 2.506583 1.523977 2.531173 3.006431 27 C 3.593353 3.568855 2.536984 3.623742 3.675335 28 C 4.221526 4.698864 3.806979 4.768854 4.683668 29 C 4.521238 5.054491 4.348128 5.121317 5.137270 30 C 4.213691 4.367940 3.843125 4.414484 4.679714 31 C 3.558015 3.090506 2.553817 3.112263 3.643410 32 H 3.132515 4.460999 5.181571 6.618934 7.568559 33 H 1.081515 2.856766 3.538015 4.810385 5.840115 34 H 4.350083 2.645655 1.931016 2.509197 3.071355 35 H 4.876555 2.762284 2.165305 1.092975 2.159882 36 H 8.138801 5.719125 5.868520 4.950104 5.679082 37 H 8.633347 6.514584 6.807259 6.304217 7.042447 38 H 10.123892 8.306855 8.554130 8.274246 8.860573 39 H 8.658284 7.268931 6.956747 7.080154 7.202077 40 H 6.865410 5.126832 4.638687 4.612697 4.771648 41 H 3.907193 3.820867 2.739724 3.875057 3.818986 42 H 5.344876 6.099517 5.431065 6.173096 6.106330 43 H 4.866577 5.044446 4.688196 5.085141 5.396904 44 H 2.735794 1.091202 2.188985 2.810403 4.234242 45 H 3.311972 1.091438 2.178582 2.765563 4.189098 46 H 6.001801 4.198319 2.769953 2.164909 1.091998 47 H 6.785688 4.710341 3.502142 2.169612 1.092012 48 H 5.788105 4.239763 2.812151 2.173154 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224408 1.367031 0.000000 19 C 7.737110 6.608783 5.702092 0.000000 20 C 3.595728 2.535415 1.474240 4.227936 0.000000 21 C 4.715943 3.024230 2.501926 3.721202 1.401056 22 C 5.973100 4.402260 3.774166 2.455044 2.421086 23 C 6.315432 5.195697 4.263946 1.438156 2.789781 24 C 5.539928 4.939402 3.765116 2.454977 2.421168 25 C 4.155717 3.758917 2.487246 3.722106 1.400457 26 C 3.861013 6.236307 5.758712 10.319310 6.777352 27 C 4.886685 7.252473 6.585232 10.595961 7.417504 28 C 6.136733 8.537705 7.935284 11.943201 8.798853 29 C 6.574811 8.974356 8.560532 12.967562 9.573619 30 C 5.854528 8.179451 7.946961 12.750070 9.092423 31 C 4.506640 6.814090 6.585689 11.490374 7.752081 32 H 6.803335 8.041409 7.145981 9.020253 7.254861 33 H 5.688021 7.593477 7.199365 11.311964 8.078390 34 H 2.488814 4.244448 3.228618 7.126993 3.829423 35 H 2.120833 4.259158 4.328747 9.803592 5.703635 36 H 3.488709 1.079882 2.209957 6.601558 2.936639 37 H 4.818139 2.734828 2.724671 4.588555 2.160833 38 H 6.861869 5.068362 4.649395 2.673599 3.405610 39 H 6.185295 5.879654 4.636447 2.673585 3.405819 40 H 3.776315 4.027476 2.685805 4.597541 2.150715 41 H 4.924852 7.180344 6.337013 9.863373 6.983894 42 H 7.639941 10.041097 9.638637 13.992621 10.647023 43 H 6.488367 8.720215 8.631104 13.624528 9.850645 44 H 3.342832 5.069598 4.941417 9.816851 6.063095 45 H 2.571809 3.923476 3.505998 8.053121 4.429670 46 H 2.756895 4.791123 4.174012 8.553752 5.068490 47 H 2.695060 4.494714 4.395808 9.426886 5.581181 48 H 3.437680 5.711732 5.399120 10.229189 6.520917 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791629 2.429168 1.399070 0.000000 25 C 2.417284 2.791981 2.407332 1.386971 0.000000 26 C 8.038202 9.086549 9.048288 7.955071 6.740137 27 C 8.738927 9.656925 9.422258 8.215504 7.123173 28 C 10.120837 11.042804 10.790453 9.565345 8.493504 29 C 10.854757 11.875801 11.752173 10.585357 9.433376 30 C 10.305517 11.423960 11.461633 10.390968 9.153328 31 C 8.942584 10.082186 10.175548 9.153854 7.886905 32 H 8.055155 8.510778 8.220109 7.432273 6.915231 33 H 9.090278 10.064995 10.129783 9.235240 8.168544 34 H 5.154773 6.041377 5.872645 4.756423 3.573401 35 H 6.798255 8.069786 8.394589 7.545725 6.169661 36 H 2.924816 4.245385 5.261222 5.280091 4.283765 37 H 1.084662 2.135824 3.386932 3.876082 3.403840 38 H 2.149354 1.084012 2.156847 3.409661 3.875951 39 H 3.875743 3.409817 2.155884 1.084140 2.150507 40 H 3.397720 3.875752 3.392105 2.145307 1.083807 41 H 8.326552 9.129883 8.761549 7.499721 6.508649 42 H 11.934049 12.945492 12.795736 11.609544 10.477796 43 H 11.013578 12.184077 12.307445 11.285900 10.016239 44 H 7.009800 8.170569 8.489850 7.732898 6.498018 45 H 5.365097 6.456385 6.741768 6.029235 4.846746 46 H 6.425262 7.410933 7.280235 6.125204 4.893817 47 H 6.780484 7.934164 8.075896 7.110792 5.798541 48 H 7.825603 8.926441 8.915834 7.805281 6.523464 26 27 28 29 30 26 C 0.000000 27 C 1.394319 0.000000 28 C 2.403647 1.386382 0.000000 29 C 2.824507 2.432443 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394881 2.381542 2.718938 2.393308 1.384764 32 H 5.532981 5.462953 6.244263 7.014446 7.069479 33 H 3.045247 3.540167 3.908185 3.884715 3.429481 34 H 3.199721 3.616833 5.002716 5.884064 5.638949 35 H 2.743045 4.022256 4.969792 5.021805 4.066062 36 H 7.287363 8.326466 9.605257 10.008537 9.167160 37 H 8.326665 9.166191 10.530173 11.148015 10.475056 38 H 10.060522 10.675914 12.062033 12.863644 12.365192 39 H 8.191584 8.269773 9.571463 10.685895 10.631799 40 H 5.930574 6.197798 7.548593 8.540397 8.353427 41 H 2.150801 1.082289 2.146916 3.405930 3.873848 42 H 3.907503 3.405941 2.145308 1.083292 2.165889 43 H 3.410225 3.874686 3.380755 2.166432 1.083591 44 H 2.746677 3.990751 4.917874 4.969534 4.035272 45 H 3.457253 4.471174 5.688340 6.113837 5.417620 46 H 3.347408 3.694122 4.800161 5.516450 5.289839 47 H 4.007572 4.730948 5.656620 5.990069 5.435379 48 H 2.667825 3.178184 3.938660 4.280917 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375686 0.000000 33 H 2.971769 4.165240 0.000000 34 H 4.434362 4.967813 4.926316 0.000000 35 H 2.796747 7.125212 4.719874 3.514827 0.000000 36 H 7.805884 8.862617 8.517825 5.285156 5.201961 37 H 9.093542 8.520212 9.255333 5.683842 6.805564 38 H 11.009800 9.279446 10.905305 7.065449 8.938886 39 H 9.467367 7.467514 9.521188 5.037019 8.088444 40 H 7.143302 6.520875 7.581618 2.782566 5.628278 41 H 3.371847 5.124688 4.129458 3.185828 4.516376 42 H 3.388286 7.772755 4.646730 6.937087 6.028553 43 H 2.134561 7.862671 3.941962 6.556737 4.534208 44 H 2.799873 5.165112 2.693949 3.631322 2.579803 45 H 4.099194 4.604715 3.798468 2.526319 3.094640 46 H 4.288399 7.320239 6.177616 2.623609 3.062940 47 H 4.441984 8.546132 6.759266 3.893404 2.514752 48 H 3.111570 7.776597 5.647217 3.725147 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304557 0.000000 38 H 4.709070 2.464150 0.000000 39 H 6.294516 4.960162 4.302345 0.000000 40 H 4.753818 4.298220 4.959738 2.479160 0.000000 41 H 8.257117 8.866486 10.171851 7.449268 5.535750 42 H 11.070747 12.231099 13.937680 11.671068 9.565490 43 H 9.656042 11.097422 13.092098 11.580979 9.260636 44 H 5.955597 7.009378 8.973220 8.261245 6.070256 45 H 4.829173 5.475046 7.277876 6.600909 4.538214 46 H 5.804327 6.860880 8.438120 6.353351 4.009257 47 H 5.388495 6.968731 8.867404 7.527587 5.133160 48 H 6.710694 8.105396 9.918131 8.070779 5.680660 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528820 0.000000 44 H 4.485098 5.966852 4.506944 0.000000 45 H 4.552400 7.169263 6.066814 1.778054 0.000000 46 H 3.522614 6.479437 6.126633 4.755419 4.377786 47 H 4.895927 6.910528 6.020021 4.915179 4.848642 48 H 3.518304 5.183445 4.621821 4.442183 4.752200 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776178 1.772802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722483 0.0650755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905383895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000056 -0.000029 0.000041 Rot= 1.000000 0.000001 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2773 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000002937 -0.000001061 2 9 -0.000001528 -0.000000996 -0.000000394 3 9 0.000000483 0.000002979 0.000001211 4 8 0.000000803 0.000001353 0.000000541 5 7 -0.000004621 0.000000671 0.000001645 6 7 -0.000001371 0.000002038 0.000001715 7 7 -0.000003545 0.000002049 0.000002561 8 7 0.000001045 -0.000000792 -0.000001000 9 7 0.000001201 0.000001186 0.000000016 10 6 -0.000001430 0.000002092 0.000000594 11 6 -0.000002314 0.000000372 0.000000377 12 6 0.000000709 0.000000393 -0.000000351 13 6 -0.000000773 -0.000001341 0.000001300 14 6 0.000001778 0.000000377 -0.000000286 15 6 0.000000656 -0.000001519 -0.000001052 16 6 -0.000000499 -0.000002009 -0.000000171 17 6 -0.000000106 -0.000002607 -0.000000820 18 6 0.000000255 -0.000001247 -0.000001318 19 6 0.000000804 0.000001171 -0.000000336 20 6 0.000000020 -0.000000693 -0.000000074 21 6 0.000000181 -0.000001502 -0.000000114 22 6 -0.000000225 -0.000000485 -0.000000686 23 6 0.000001567 -0.000000231 0.000000602 24 6 0.000000544 0.000001213 -0.000001222 25 6 0.000002895 -0.000000620 -0.000000461 26 6 0.000000835 0.000000344 -0.000000797 27 6 0.000000321 0.000001052 0.000001141 28 6 0.000000936 0.000001979 -0.000000531 29 6 0.000000192 0.000001239 0.000000515 30 6 -0.000000512 -0.000000011 0.000000644 31 6 -0.000000429 0.000000016 -0.000001272 32 1 -0.000002716 0.000002811 0.000002203 33 1 -0.000002420 0.000001362 0.000001191 34 1 0.000000377 0.000000511 -0.000000292 35 1 0.000000172 -0.000001917 -0.000000630 36 1 0.000000093 -0.000003415 -0.000001264 37 1 -0.000000219 -0.000002114 -0.000000707 38 1 -0.000000070 -0.000001189 -0.000000365 39 1 0.000002088 0.000001430 0.000000046 40 1 0.000001613 0.000000494 -0.000000180 41 1 0.000000706 0.000002071 0.000000803 42 1 0.000000234 0.000001420 0.000000608 43 1 -0.000001016 -0.000000456 0.000000184 44 1 -0.000002103 -0.000001277 0.000000422 45 1 -0.000001912 -0.000000711 0.000000175 46 1 0.000002547 -0.000000088 -0.000000649 47 1 0.000002641 -0.000001579 -0.000001368 48 1 0.000002049 -0.000000885 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004621 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001626 RMS 0.000000336 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 20 21 22 23 24 25 26 27 DE= 1.35D-10 DEPred=-7.99D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00242 0.00368 0.00429 0.00679 Eigenvalues --- 0.00785 0.00996 0.01253 0.01346 0.01646 Eigenvalues --- 0.01779 0.01807 0.01888 0.02091 0.02100 Eigenvalues --- 0.02151 0.02159 0.02190 0.02193 0.02202 Eigenvalues --- 0.02210 0.02219 0.02227 0.02233 0.02240 Eigenvalues --- 0.02245 0.02267 0.02269 0.02291 0.02383 Eigenvalues --- 0.02490 0.02499 0.03143 0.03795 0.04495 Eigenvalues --- 0.04826 0.04978 0.05152 0.05462 0.05572 Eigenvalues --- 0.05661 0.05943 0.06721 0.06945 0.07523 Eigenvalues --- 0.07788 0.08500 0.08648 0.09419 0.12727 Eigenvalues --- 0.15236 0.15534 0.15778 0.15971 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16022 0.16057 0.16244 0.17091 0.17765 Eigenvalues --- 0.18992 0.19757 0.20945 0.22011 0.22154 Eigenvalues --- 0.22771 0.22907 0.23203 0.23555 0.24095 Eigenvalues --- 0.24547 0.24643 0.24797 0.24932 0.24973 Eigenvalues --- 0.25061 0.25162 0.25474 0.25939 0.26872 Eigenvalues --- 0.27798 0.29363 0.30287 0.30505 0.31148 Eigenvalues --- 0.33165 0.34012 0.34464 0.34581 0.34629 Eigenvalues --- 0.34696 0.34818 0.34945 0.35385 0.35450 Eigenvalues --- 0.35492 0.35509 0.35544 0.35581 0.35613 Eigenvalues --- 0.35635 0.35787 0.36105 0.36331 0.37532 Eigenvalues --- 0.38754 0.39580 0.39981 0.42039 0.42563 Eigenvalues --- 0.43078 0.43958 0.45817 0.46148 0.46528 Eigenvalues --- 0.46909 0.47019 0.47297 0.47403 0.47727 Eigenvalues --- 0.48091 0.49867 0.50050 0.50845 0.52374 Eigenvalues --- 0.52998 0.53767 0.54094 0.56084 0.60218 Eigenvalues --- 0.64969 0.68187 1.30046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.15362951D-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= 1.49575198D-03 Quartic linear search produced a step of -0.75878. Iteration 1 RMS(Cart)= 0.00006539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73987 -0.00000 -0.00000 -0.00000 -0.00001 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00001 2.87990 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12426 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94483 0.00000 0.00000 0.00000 0.00001 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93278 -0.00000 -0.00000 0.00000 -0.00000 1.93278 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00001 1.91821 A20 1.90420 -0.00000 -0.00000 -0.00000 -0.00001 1.90419 A21 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00001 1.93155 A23 1.86736 -0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91768 -0.00000 -0.00000 -0.00000 -0.00001 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13712 0.00000 0.00001 0.00000 0.00001 2.13713 A41 2.15795 -0.00000 -0.00001 -0.00000 -0.00001 2.15794 A42 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 0.00000 2.10942 A44 2.24754 -0.00000 -0.00000 0.00000 -0.00000 2.24753 A45 1.99394 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 -0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 0.00000 2.10168 A60 2.08658 0.00000 -0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 -0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 -0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.10660 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 -0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 -0.00000 -0.00000 -0.00000 2.14146 A75 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12369 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 -0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12092 0.00000 0.00001 -0.00000 0.00001 3.12093 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11265 0.00000 0.00001 -0.00000 0.00001 -3.11264 D5 1.23789 -0.00000 0.00002 0.00002 0.00004 1.23793 D6 -0.88185 0.00000 0.00002 0.00002 0.00004 -0.88181 D7 -2.98007 0.00000 0.00002 0.00002 0.00004 -2.98003 D8 0.00619 -0.00000 0.00000 -0.00000 0.00000 0.00619 D9 3.08481 -0.00000 -0.00002 -0.00002 -0.00004 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0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11096 -0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02607 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00001 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.614974D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963017 7.947853 6.665245 2 9 0 -2.011090 10.803289 2.889604 3 9 0 2.350932 9.528659 -0.056988 4 8 0 1.107011 8.410717 4.442784 5 7 0 1.133988 11.171136 5.057323 6 7 0 2.182967 10.901988 5.860217 7 7 0 2.700910 12.556616 4.412165 8 7 0 -0.483140 7.355962 6.490745 9 7 0 3.712765 4.224453 12.038955 10 6 0 3.095339 11.756937 5.438425 11 6 0 1.461359 12.153699 4.198985 12 6 0 -0.086789 10.393114 5.138050 13 6 0 -0.044958 9.172893 4.182944 14 6 0 -1.330287 8.308153 4.366310 15 6 0 -1.303737 7.079569 3.447153 16 6 0 -1.463342 7.861038 5.798941 17 6 0 -2.194664 7.256160 8.036041 18 6 0 -0.876018 7.013170 7.769766 19 6 0 2.938089 4.697811 11.320190 20 6 0 0.107447 6.424297 8.696810 21 6 0 -0.143028 6.371666 10.074290 22 6 0 0.779574 5.803353 10.938311 23 6 0 1.975746 5.285383 10.427473 24 6 0 2.242395 5.340026 9.055135 25 6 0 1.310150 5.907429 8.199181 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175568 9.352820 1.966137 28 6 0 1.266262 9.841946 0.672077 29 6 0 0.287215 10.640495 0.103476 30 6 0 -0.829294 10.957335 0.870810 31 6 0 -0.919828 10.467433 2.162850 32 1 0 4.075944 11.809879 5.889662 33 1 0 0.773243 12.537870 3.458320 34 1 0 0.973101 7.974710 5.303988 35 1 0 -2.195475 8.928517 4.118939 36 1 0 -2.751164 7.051755 8.938633 37 1 0 -1.057136 6.792115 10.479409 38 1 0 0.584335 5.765744 12.003933 39 1 0 3.171369 4.937309 8.667594 40 1 0 1.505790 5.947224 7.133921 41 1 0 1.965749 8.735902 2.374031 42 1 0 0.400658 11.001962 -0.911410 43 1 0 -1.628460 11.578181 0.483440 44 1 0 -0.935174 11.038204 4.903905 45 1 0 -0.171162 10.053169 6.171760 46 1 0 -0.415887 6.479006 3.655736 47 1 0 -2.191673 6.465502 3.611409 48 1 0 -1.283284 7.386192 2.398978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660334 4.226029 4.800530 0.000000 5 N 5.455311 3.837424 5.507709 2.828126 0.000000 6 N 5.988000 5.140467 6.076806 3.061573 1.348124 7 N 7.641802 5.253122 5.409652 4.441838 2.188842 8 N 2.555500 5.214106 7.458242 2.799148 4.384672 9 N 9.343797 12.639392 13.277840 9.056301 10.180849 10 C 7.260709 5.786324 5.976531 4.017702 2.082138 11 C 6.583820 3.949175 5.078925 3.767613 1.345119 12 C 4.072385 2.987756 5.803291 2.416288 1.449872 13 C 4.022141 2.862970 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882735 2.440654 3.840159 15 C 3.723338 3.831096 5.624381 2.928301 5.027531 16 C 1.734084 4.173860 7.184814 2.957706 4.272337 17 C 1.716941 6.253130 9.556350 5.014534 5.939673 18 C 2.539520 6.282465 8.831703 4.117566 5.355945 19 C 8.188671 11.525884 12.374249 8.027280 9.185980 20 C 3.984498 7.575447 9.555065 4.800180 6.068948 21 C 4.696625 8.645730 10.900883 6.118348 7.059436 22 C 6.071652 9.877694 11.715105 7.006956 7.970240 23 C 6.755331 10.156851 11.316806 6.807270 8.011814 24 C 6.293541 9.271092 10.029318 5.656149 7.156320 25 C 4.977575 7.949320 9.075289 4.518654 6.132611 26 C 5.240887 2.369222 3.620487 2.355820 2.961577 27 C 6.417433 3.620973 2.346366 2.650668 3.586563 28 C 7.575781 4.072179 1.343947 4.036336 4.584170 29 C 7.801996 3.615413 2.349650 4.947077 5.053632 30 C 6.869152 2.344334 3.607736 4.795158 4.628939 31 C 5.549277 1.353449 4.062862 3.679165 3.618194 32 H 8.066211 6.860434 6.598657 4.739443 3.123442 33 H 6.731439 3.329372 4.888951 4.256050 2.134223 34 H 4.164946 4.768176 5.749195 0.974528 3.209964 35 H 2.834519 2.249452 6.202286 3.358483 4.122527 36 H 2.452787 7.156289 10.634267 6.078235 6.865003 37 H 4.417687 8.637400 11.406983 6.613943 7.305879 38 H 6.771033 10.732384 12.757202 8.027455 8.819057 39 H 7.120637 9.728966 9.893026 5.845953 7.486360 40 H 4.918578 7.346022 8.077755 3.670156 5.633805 41 H 6.582422 4.511668 2.585862 2.263386 3.717828 42 H 8.834456 4.505964 2.589252 5.990065 6.015992 43 H 7.292122 2.556656 4.508676 5.761253 5.358844 44 H 4.094477 2.295689 6.139029 3.359589 2.079096 45 H 3.531337 3.836738 6.740428 2.705685 2.048228 46 H 4.207438 4.672372 5.544366 2.582668 5.136403 47 H 3.481128 4.401138 6.593583 3.918720 5.940848 48 H 4.619308 3.528027 4.881543 3.307614 5.218793 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442473 0.000000 9 N 9.225322 11.340931 7.628539 0.000000 10 C 1.319571 1.359510 5.769009 10.034268 0.000000 11 C 2.201634 1.320710 5.661406 11.375716 2.088905 12 C 2.435625 3.602626 3.348308 10.005573 3.475079 13 C 3.281260 4.363704 2.969711 10.016210 4.256169 14 C 4.615485 5.856799 2.477408 10.048805 5.712242 15 C 5.708842 6.853210 3.164368 10.350655 6.722708 16 C 4.748337 6.427487 1.301726 8.885641 6.007459 17 C 6.098355 8.074277 2.308076 7.753212 7.415439 18 C 5.303459 7.402546 1.381215 6.860019 6.611366 19 C 8.298995 10.466034 6.487998 1.157935 9.189730 20 C 5.692430 7.917674 2.466478 5.385868 6.926876 21 C 6.610029 8.854448 3.731797 4.830899 7.808931 22 C 7.331618 9.585858 4.877078 3.508270 8.429512 23 C 7.242170 9.464704 5.082446 2.596090 8.247733 24 C 6.414550 8.593403 4.250722 3.508515 7.415177 25 C 5.583743 7.777364 2.869302 4.832063 6.710098 26 C 3.967603 4.256072 4.434070 11.371721 4.565329 27 C 4.310295 4.309760 5.216400 11.584437 4.639190 28 C 5.374089 4.838998 6.564862 12.913076 5.452594 29 C 6.066492 5.297381 7.223489 13.976968 6.131369 30 C 5.828462 5.249880 6.683814 13.809036 6.074966 31 C 4.846308 4.746983 5.348141 12.568738 5.339829 32 H 2.099641 2.152053 6.401869 9.771612 1.080743 33 H 3.229944 2.150830 6.134025 12.303698 3.150047 34 H 3.215918 4.977402 1.977847 8.181074 4.339033 35 H 5.108562 6.101121 3.321217 10.943591 6.142778 36 H 6.974711 8.973155 3.350915 7.706362 8.280808 37 H 6.980420 9.174085 4.069010 5.637112 8.203903 38 H 8.165897 10.403402 5.836398 3.487676 9.236094 39 H 6.666011 8.739785 4.893260 3.488172 7.545902 40 H 5.160483 7.247091 2.520726 5.647835 6.257327 41 H 4.110062 4.392300 4.984839 10.808145 4.448948 42 H 7.002968 6.004046 8.298572 14.987216 6.939142 43 H 6.625251 5.927534 7.431460 14.701562 6.848219 44 H 3.264337 3.970956 4.035009 10.905938 4.128841 45 H 2.521801 4.196692 2.733862 9.136892 3.756413 46 H 5.583597 6.871968 2.968308 9.612864 6.585077 47 H 6.623974 7.853678 3.464474 10.531297 7.699985 48 H 6.029586 6.830813 4.169377 11.308681 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339828 1.550135 0.000000 14 C 4.754946 2.547339 1.559958 0.000000 15 C 5.827332 3.914036 2.551062 1.534592 0.000000 16 C 5.435133 2.956871 2.518774 1.506668 2.483359 17 C 7.216328 4.762559 4.810557 3.914175 4.677908 18 C 6.681231 4.355782 4.268531 3.669721 4.344230 19 C 10.415496 8.933376 8.936734 8.922447 9.254760 20 C 7.408748 5.334229 5.287059 4.936519 5.475374 21 C 8.397927 6.367234 6.524143 6.143338 6.765154 22 C 9.284947 7.447115 7.593987 7.342802 7.879490 23 C 9.286142 7.636816 7.628245 7.536889 7.918269 24 C 8.403473 6.804583 6.607655 6.599918 6.859339 25 C 7.418917 5.607436 5.350676 5.237012 5.548702 26 C 3.205134 2.506591 1.523980 2.531172 3.006430 27 C 3.593356 3.568864 2.536984 3.623737 3.675327 28 C 4.221533 4.698877 3.806982 4.768851 4.683660 29 C 4.521238 5.054504 4.348132 5.121316 5.137265 30 C 4.213683 4.367952 3.843130 4.414485 4.679712 31 C 3.558004 3.090517 2.553823 3.112266 3.643410 32 H 3.132516 4.460996 5.181546 6.618914 7.568531 33 H 1.081515 2.856768 3.538022 4.810384 5.840121 34 H 4.350101 2.645672 1.931017 2.509188 3.071336 35 H 4.876540 2.762280 2.165304 1.092975 2.159884 36 H 8.138762 5.719091 5.868505 4.950107 5.679099 37 H 8.633257 6.514513 6.807208 6.304202 7.042447 38 H 10.123851 8.306823 8.554095 8.274231 8.860555 39 H 8.658458 7.269050 6.956797 7.080152 7.202004 40 H 6.865578 5.126963 4.638753 4.612699 4.771573 41 H 3.907198 3.820872 2.739720 3.875048 3.818975 42 H 5.344878 6.099530 5.431069 6.173095 6.106325 43 H 4.866567 5.044456 4.688200 5.085142 5.396902 44 H 2.735802 1.091202 2.188985 2.810391 4.234236 45 H 3.311977 1.091438 2.178578 2.765556 4.189093 46 H 6.001776 4.198310 2.769939 2.164907 1.091999 47 H 6.785682 4.710341 3.502143 2.169614 1.092011 48 H 5.788110 4.239776 2.812168 2.173159 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501926 3.721202 1.401056 22 C 5.973095 4.402262 3.774165 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438154 2.789779 24 C 5.539927 4.939395 3.765115 2.454976 2.421167 25 C 4.155719 3.758912 2.487246 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319307 6.777348 27 C 4.886680 7.252460 6.585217 10.595938 7.417485 28 C 6.136731 8.537696 7.935271 11.943175 8.798836 29 C 6.574811 8.974354 8.560525 12.967548 9.573610 30 C 5.854532 8.179454 7.946963 12.750073 9.092425 31 C 4.506646 6.814092 6.585693 11.490385 7.752088 32 H 6.803328 8.041383 7.145988 9.020358 7.254898 33 H 5.688020 7.593449 7.199371 11.312032 8.078417 34 H 2.488806 4.244428 3.228601 7.126986 3.829410 35 H 2.120834 4.259163 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209957 6.601550 2.936637 37 H 4.818131 2.734841 2.724671 4.588556 2.160834 38 H 6.861863 5.068367 4.649395 2.673601 3.405610 39 H 6.185298 5.879646 4.636447 2.673582 3.405820 40 H 3.776321 4.027467 2.685805 4.597539 2.150717 41 H 4.924841 7.180322 6.336987 9.863336 6.983863 42 H 7.639942 10.041096 9.638630 13.992602 10.647013 43 H 6.488372 8.720220 8.631109 13.624537 9.850651 44 H 3.342818 5.069561 4.941412 9.816897 6.063111 45 H 2.571801 3.923437 3.506000 8.053175 4.429696 46 H 2.756901 4.791147 4.174002 8.553693 5.068461 47 H 2.695048 4.494721 4.395773 9.426797 5.581124 48 H 3.437681 5.711742 5.399109 10.229145 6.520894 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038175 9.086526 9.048286 7.955090 6.740159 27 C 8.738885 9.656885 9.422237 8.215505 7.123178 28 C 10.120798 11.042765 10.790430 9.565342 8.493506 29 C 10.854728 11.875773 11.752161 10.585362 9.433385 30 C 10.305502 11.423947 11.461637 10.390987 9.153349 31 C 8.942573 10.082178 10.175559 9.153882 7.886934 32 H 8.055123 8.510774 8.220196 7.432437 6.915375 33 H 9.090252 10.064990 10.129841 9.235351 8.168646 34 H 5.154734 6.041344 5.872639 4.756445 3.573430 35 H 6.798252 8.069783 8.394589 7.545727 6.169665 36 H 2.924826 4.245389 5.261216 5.280078 4.283753 37 H 1.084662 2.135824 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155886 1.084140 2.150506 40 H 3.397723 3.875754 3.392105 2.145306 1.083807 41 H 8.326496 9.129827 8.761514 7.499711 6.508644 42 H 11.934020 12.945462 12.795720 11.609545 10.477801 43 H 11.013569 12.184071 12.307454 11.285923 10.016263 44 H 7.009775 8.170562 8.489889 7.732974 6.498090 45 H 5.365071 6.456380 6.741817 6.029331 4.846843 46 H 6.425248 7.410906 7.280184 6.125133 4.893751 47 H 6.780456 7.934119 8.075816 7.110683 5.798436 48 H 7.825590 8.926420 8.915796 7.805231 6.523419 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403648 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532946 5.462909 6.244218 7.014405 7.069446 33 H 3.045261 3.540201 3.908225 3.884744 3.429494 34 H 3.199720 3.616825 5.002710 5.884060 5.638949 35 H 2.743046 4.022253 4.969792 5.021808 4.066066 36 H 7.287356 8.326453 9.605249 10.008536 9.167165 37 H 8.326619 9.166132 10.530119 11.147972 10.475025 38 H 10.060488 10.675861 12.061981 12.863605 12.365168 39 H 8.191623 8.269794 9.571478 10.685916 10.631833 40 H 5.930624 6.197832 7.548620 8.540426 8.353466 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457258 4.471178 5.688349 6.113847 5.417631 46 H 3.347386 3.694087 4.800126 5.516420 5.289816 47 H 4.007579 4.730945 5.656621 5.990079 5.435396 48 H 2.667840 3.178196 3.938667 4.280920 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375659 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967814 4.926344 0.000000 35 H 2.796752 7.125196 4.719866 3.514821 0.000000 36 H 7.805888 8.862583 8.517789 5.285134 5.201968 37 H 9.093513 8.520109 9.255252 5.683782 6.805557 38 H 11.009782 9.279397 10.905268 7.065404 8.938882 39 H 9.467410 7.467756 9.521348 5.037066 8.088450 40 H 7.143351 6.521089 7.581773 2.782645 5.628285 41 H 3.371846 5.124638 4.129493 3.185814 4.516369 42 H 3.388285 7.772711 4.646760 6.937083 6.028556 43 H 2.134558 7.862642 3.941966 6.556737 4.534212 44 H 2.799893 5.165124 2.693957 3.631332 2.579789 45 H 4.099204 4.604728 3.798473 2.526333 3.094634 46 H 4.288381 7.320190 6.177608 2.623576 3.062939 47 H 4.442000 8.546100 6.759277 3.893370 2.514765 48 H 3.111576 7.776581 5.647238 3.725146 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304590 0.000000 38 H 4.709081 2.464150 0.000000 39 H 6.294500 4.960164 4.302348 0.000000 40 H 4.753801 4.298223 4.959741 2.479160 0.000000 41 H 8.257095 8.866414 10.171782 7.449280 5.535779 42 H 11.070748 12.231056 13.937640 11.671083 9.565513 43 H 9.656049 11.097398 13.092083 11.581016 9.260675 44 H 5.955554 7.009307 8.973190 8.261354 6.070367 45 H 4.829128 5.474967 7.277845 6.601040 4.538359 46 H 5.804357 6.860886 8.438103 6.353264 4.009165 47 H 5.388509 6.968735 8.867375 7.527457 5.133024 48 H 6.710708 8.105396 9.918115 8.070720 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966880 4.506965 0.000000 45 H 4.552398 7.169274 6.066825 1.778051 0.000000 46 H 3.522575 6.479406 6.126612 4.755404 4.377774 47 H 4.895915 6.910539 6.020041 4.915174 4.848630 48 H 3.518317 5.183447 4.621819 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904747137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000038 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000006 0.000025 -0.000029 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000002971 -0.000001383 2 9 -0.000000837 -0.000001338 -0.000000243 3 9 0.000001147 0.000002868 0.000000749 4 8 0.000000388 0.000000733 0.000000135 5 7 -0.000001667 0.000000772 0.000000658 6 7 -0.000001933 0.000001174 0.000000623 7 7 -0.000002888 0.000002070 0.000001861 8 7 0.000000483 -0.000000851 -0.000000267 9 7 0.000001108 0.000001371 0.000000017 10 6 -0.000002583 0.000002425 0.000001980 11 6 -0.000002775 0.000001223 0.000001383 12 6 -0.000001831 -0.000000704 0.000000338 13 6 -0.000000123 0.000000546 -0.000000250 14 6 0.000000590 -0.000001325 -0.000000521 15 6 0.000002044 -0.000000706 -0.000000726 16 6 0.000000312 -0.000001544 -0.000000940 17 6 0.000000142 -0.000002745 -0.000001153 18 6 0.000000523 -0.000001495 -0.000000610 19 6 0.000001573 0.000000564 0.000000412 20 6 0.000000782 -0.000000975 -0.000000446 21 6 0.000000242 -0.000001372 -0.000000980 22 6 0.000000640 -0.000000936 -0.000000546 23 6 0.000000653 0.000000365 -0.000000394 24 6 0.000001383 0.000000648 0.000000122 25 6 0.000000775 0.000000296 -0.000000180 26 6 -0.000000152 0.000000362 0.000000250 27 6 0.000000679 0.000001470 0.000000245 28 6 0.000000243 0.000001770 0.000001082 29 6 0.000000198 0.000001185 0.000000262 30 6 -0.000000344 0.000000078 0.000000098 31 6 -0.000000631 -0.000000252 0.000000364 32 1 -0.000002765 0.000002979 0.000001916 33 1 -0.000002573 0.000000704 0.000000980 34 1 0.000000506 0.000000524 0.000000164 35 1 0.000000076 -0.000001643 -0.000000779 36 1 0.000000123 -0.000003272 -0.000001348 37 1 -0.000000297 -0.000002172 -0.000000884 38 1 0.000000138 -0.000001261 -0.000000522 39 1 0.000001786 0.000001555 0.000000186 40 1 0.000001461 0.000000573 -0.000000246 41 1 0.000000837 0.000002029 0.000000534 42 1 0.000000077 0.000001489 0.000000612 43 1 -0.000000800 -0.000000453 0.000000010 44 1 -0.000001867 -0.000000788 -0.000000060 45 1 -0.000001356 -0.000000493 0.000000287 46 1 0.000002174 -0.000000200 -0.000000715 47 1 0.000002148 -0.000001675 -0.000001313 48 1 0.000001942 -0.000000602 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000118 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 27 28 DE= -1.41D-10 DEPred=-1.61D-10 R= 8.73D-01 Trust test= 8.73D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00263 0.00292 0.00403 0.00708 Eigenvalues --- 0.00945 0.00994 0.01242 0.01332 0.01650 Eigenvalues --- 0.01750 0.01802 0.01885 0.02090 0.02103 Eigenvalues --- 0.02151 0.02157 0.02187 0.02194 0.02200 Eigenvalues --- 0.02210 0.02220 0.02225 0.02230 0.02235 Eigenvalues --- 0.02244 0.02263 0.02267 0.02289 0.02375 Eigenvalues --- 0.02468 0.02491 0.03104 0.03907 0.04492 Eigenvalues --- 0.04813 0.04955 0.05140 0.05440 0.05549 Eigenvalues --- 0.05661 0.05932 0.06703 0.06842 0.07403 Eigenvalues --- 0.07784 0.08501 0.08663 0.09450 0.12595 Eigenvalues --- 0.14563 0.15599 0.15887 0.15973 0.15985 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16040 0.16289 0.17088 0.17786 Eigenvalues --- 0.18914 0.19597 0.21086 0.21977 0.22072 Eigenvalues --- 0.22590 0.22920 0.23133 0.23564 0.24003 Eigenvalues --- 0.24562 0.24680 0.24849 0.24901 0.24986 Eigenvalues --- 0.25078 0.25153 0.25619 0.25952 0.26785 Eigenvalues --- 0.27877 0.29377 0.30281 0.30507 0.31137 Eigenvalues --- 0.33144 0.33959 0.34420 0.34544 0.34626 Eigenvalues --- 0.34700 0.34764 0.34928 0.35362 0.35435 Eigenvalues --- 0.35493 0.35507 0.35538 0.35575 0.35600 Eigenvalues --- 0.35648 0.35790 0.36093 0.36332 0.37111 Eigenvalues --- 0.39043 0.39499 0.40032 0.42121 0.42542 Eigenvalues --- 0.43039 0.43917 0.45759 0.45850 0.46538 Eigenvalues --- 0.46744 0.47018 0.47344 0.47464 0.47703 Eigenvalues --- 0.48046 0.49735 0.49850 0.51185 0.52189 Eigenvalues --- 0.53037 0.53722 0.54108 0.56123 0.60168 Eigenvalues --- 0.64861 0.68081 1.29633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.38578440D-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= 1.41488666D-03 Quartic linear search produced a step of -0.09262. Iteration 1 RMS(Cart)= 0.00005124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -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 0.000326 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.930331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947809 6.665219 2 9 0 -2.011084 10.803295 2.889622 3 9 0 2.350935 9.528695 -0.056988 4 8 0 1.107013 8.410694 4.442768 5 7 0 1.133987 11.171115 5.057333 6 7 0 2.182985 10.901952 5.860199 7 7 0 2.700882 12.556634 4.412193 8 7 0 -0.483140 7.355943 6.490731 9 7 0 3.712769 4.224509 12.038980 10 6 0 3.095340 11.756924 5.438417 11 6 0 1.461331 12.153710 4.199022 12 6 0 -0.086782 10.393083 5.138062 13 6 0 -0.044954 9.172875 4.182939 14 6 0 -1.330286 8.308134 4.366295 15 6 0 -1.303735 7.079558 3.447128 16 6 0 -1.463345 7.861009 5.798922 17 6 0 -2.194671 7.256126 8.036019 18 6 0 -0.876022 7.013150 7.769751 19 6 0 2.938092 4.697854 11.320207 20 6 0 0.107445 6.424293 8.696803 21 6 0 -0.142997 6.371752 10.074292 22 6 0 0.779608 5.803454 10.938322 23 6 0 1.975746 5.285409 10.427482 24 6 0 2.242362 5.339961 9.055133 25 6 0 1.310116 5.907351 8.199172 26 6 0 0.061343 9.664372 2.744312 27 6 0 1.175571 9.352829 1.966134 28 6 0 1.266266 9.841974 0.672082 29 6 0 0.287220 10.640533 0.103492 30 6 0 -0.829288 10.957365 0.870829 31 6 0 -0.919823 10.467445 2.162863 32 1 0 4.075953 11.809862 5.889637 33 1 0 0.773197 12.537899 3.458384 34 1 0 0.973108 7.974684 5.303971 35 1 0 -2.195472 8.928501 4.118927 36 1 0 -2.751171 7.051712 8.938610 37 1 0 -1.057076 6.792263 10.479410 38 1 0 0.584398 5.765916 12.003951 39 1 0 3.171309 4.937187 8.667592 40 1 0 1.505727 5.947078 7.133904 41 1 0 1.965750 8.735904 2.374020 42 1 0 0.400665 11.002014 -0.911390 43 1 0 -1.628451 11.578219 0.483468 44 1 0 -0.935174 11.038171 4.903935 45 1 0 -0.171144 10.053123 6.171768 46 1 0 -0.415891 6.478987 3.655713 47 1 0 -2.191677 6.465495 3.611370 48 1 0 -1.283271 7.386189 2.398955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226030 4.800529 0.000000 5 N 5.455320 3.837413 5.507702 2.828133 0.000000 6 N 5.988025 5.140455 6.076771 3.061566 1.348124 7 N 7.641809 5.253098 5.409663 4.441865 2.188842 8 N 2.555500 5.214099 7.458248 2.799150 4.384663 9 N 9.343795 12.639370 13.277855 9.056299 10.180807 10 C 7.260729 5.786305 5.976506 4.017712 2.082138 11 C 6.583819 3.949154 5.078949 3.767641 1.345119 12 C 4.072388 2.987757 5.803291 2.416288 1.449872 13 C 4.022144 2.862971 4.883019 1.405511 2.479401 14 C 2.842662 2.978233 5.882736 2.440654 3.840160 15 C 3.723334 3.831106 5.624386 2.928299 5.027533 16 C 1.734084 4.173858 7.184817 2.957710 4.272340 17 C 1.716941 6.253121 9.556353 5.014539 5.939670 18 C 2.539520 6.282454 8.831708 4.117569 5.355933 19 C 8.188669 11.525863 12.374262 8.027279 9.185940 20 C 3.984497 7.575432 9.555073 4.800181 6.068925 21 C 4.696626 8.645682 10.900864 6.118323 7.059352 22 C 6.071653 9.877649 11.715090 7.006933 7.970157 23 C 6.755328 10.156831 11.316818 6.807269 8.011778 24 C 6.293537 9.271102 10.029359 5.656176 7.156343 25 C 4.977571 7.949336 9.075330 4.518688 6.132648 26 C 5.240888 2.369222 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650667 3.586558 28 C 7.575781 4.072179 1.343947 4.036335 4.584162 29 C 7.801995 3.615413 2.349650 4.947076 5.053620 30 C 6.869150 2.344334 3.607736 4.795158 4.628925 31 C 5.549275 1.353449 4.062862 3.679165 3.618183 32 H 8.066238 6.860415 6.598618 4.739448 3.123442 33 H 6.731424 3.329348 4.889009 4.256085 2.134223 34 H 4.164956 4.768178 5.749195 0.974528 3.209966 35 H 2.834519 2.249453 6.202283 3.358483 4.122526 36 H 2.452789 7.156281 10.634270 6.078240 6.865001 37 H 4.417690 8.637326 11.406941 6.613898 7.305752 38 H 6.771036 10.732321 12.757172 8.027420 8.818941 39 H 7.120632 9.728996 9.893092 5.845999 7.486422 40 H 4.918571 7.346069 8.077827 3.670230 5.633905 41 H 6.582424 4.511668 2.585862 2.263385 3.717828 42 H 8.834454 4.505964 2.589252 5.990065 6.015979 43 H 7.292120 2.556656 4.508676 5.761253 5.358828 44 H 4.094465 2.295693 6.139038 3.359589 2.079095 45 H 3.531352 3.836747 6.740424 2.705679 2.048228 46 H 4.207429 4.672384 5.544384 2.582671 5.136411 47 H 3.481124 4.401141 6.593586 3.918722 5.940851 48 H 4.619307 3.528041 4.881541 3.307604 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481069 6.442477 0.000000 9 N 9.225282 11.340904 7.628539 0.000000 10 C 1.319571 1.359510 5.769014 10.034238 0.000000 11 C 2.201634 1.320710 5.661402 11.375682 2.088905 12 C 2.435626 3.602626 3.348288 10.005527 3.475079 13 C 3.281253 4.363714 2.969706 10.016196 4.256170 14 C 4.615486 5.856805 2.477408 10.048806 5.712246 15 C 5.708838 6.853224 3.164377 10.350679 6.722711 16 C 4.748348 6.427496 1.301726 8.885641 6.007472 17 C 6.098370 8.074277 2.308077 7.753209 7.415453 18 C 5.303460 7.402543 1.381215 6.860017 6.611370 19 C 8.298959 10.466010 6.487998 1.157935 9.189704 20 C 5.692418 7.917664 2.466479 5.385867 6.926872 21 C 6.609954 8.854365 3.731788 4.830898 7.808857 22 C 7.331540 9.585776 4.877071 3.508269 8.429435 23 C 7.242139 9.464684 5.082445 2.596090 8.247713 24 C 6.414583 8.593457 4.250730 3.508515 7.415229 25 C 5.583792 7.777429 2.869313 4.832063 6.710163 26 C 3.967583 4.256074 4.434068 11.371714 4.565316 27 C 4.310267 4.309773 5.216402 11.584441 4.639174 28 C 5.374056 4.839001 6.564865 12.913081 5.452568 29 C 6.066460 5.297369 7.223490 13.976968 6.131337 30 C 5.828436 5.249859 6.683812 13.809027 6.074936 31 C 4.846288 4.746968 5.348138 12.568725 5.339807 32 H 2.099642 2.152053 6.401878 9.771587 1.080743 33 H 3.229944 2.150831 6.134018 12.303665 3.150047 34 H 3.215912 4.977423 1.977852 8.181070 4.339042 35 H 5.108564 6.101118 3.321216 10.943587 6.142778 36 H 6.974730 8.973154 3.350915 7.706354 8.280824 37 H 6.980305 9.173949 4.068993 5.637113 8.203781 38 H 8.165785 10.403276 5.836388 3.487674 9.235976 39 H 6.666083 8.739892 4.893272 3.488172 7.546003 40 H 5.160598 7.247229 2.520747 5.647836 6.257464 41 H 4.110036 4.392328 4.984844 10.808156 4.448940 42 H 7.002934 6.004030 8.298574 14.987217 6.939107 43 H 6.625226 5.927504 7.431457 14.701549 6.848186 44 H 3.264340 3.970950 4.034979 10.905881 4.128840 45 H 2.521807 4.196690 2.733836 9.136832 3.756415 46 H 5.583595 6.871996 2.968316 9.612891 6.585089 47 H 6.623975 7.853689 3.464493 10.531339 7.699991 48 H 6.029571 6.830820 4.169382 11.308701 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550135 0.000000 14 C 4.754951 2.547339 1.559959 0.000000 15 C 5.827346 3.914036 2.551063 1.534592 0.000000 16 C 5.435135 2.956866 2.518774 1.506668 2.483360 17 C 7.216318 4.762547 4.810555 3.914175 4.677913 18 C 6.681219 4.355758 4.268525 3.669721 4.344240 19 C 10.415465 8.933332 8.936721 8.922448 9.254782 20 C 7.408729 5.334197 5.287050 4.936520 5.475390 21 C 8.397840 6.367153 6.524105 6.143327 6.765177 22 C 9.284862 7.447035 7.593951 7.342793 7.879514 23 C 9.286114 7.636774 7.628233 7.536890 7.918290 24 C 8.403511 6.804586 6.607671 6.599929 6.859353 25 C 7.418966 5.607451 5.350699 5.237024 5.548712 26 C 3.205144 2.506591 1.523980 2.531173 3.006435 27 C 3.593380 3.568864 2.536984 3.623737 3.675332 28 C 4.221550 4.698877 3.806982 4.768853 4.683666 29 C 4.521240 5.054504 4.348132 5.121318 5.137274 30 C 4.213673 4.367952 3.843131 4.414487 4.679722 31 C 3.557995 3.090518 2.553823 3.112268 3.643419 32 H 3.132516 4.460997 5.181544 6.618919 7.568532 33 H 1.081515 2.856767 3.538041 4.810389 5.840142 34 H 4.350119 2.645666 1.931016 2.509192 3.071340 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138750 5.719080 5.868504 4.950108 5.679103 37 H 8.633120 6.514397 6.807147 6.304180 7.042470 38 H 10.123727 8.306720 8.554045 8.274218 8.860583 39 H 8.658542 7.269082 6.956833 7.080170 7.202016 40 H 6.865696 5.127029 4.638811 4.612723 4.771573 41 H 3.907233 3.820872 2.739720 3.875048 3.818976 42 H 5.344878 6.099530 5.431069 6.173097 6.106334 43 H 4.866548 5.044456 4.688201 5.085145 5.396913 44 H 2.735794 1.091202 2.188985 2.810386 4.234234 45 H 3.311974 1.091438 2.178578 2.765561 4.189095 46 H 6.001802 4.198311 2.769945 2.164907 1.091999 47 H 6.785691 4.710341 3.502144 2.169614 1.092011 48 H 5.788120 4.239776 2.812165 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715930 3.024243 2.501925 3.721202 1.401056 22 C 5.973089 4.402267 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263942 1.438154 2.789777 24 C 5.539932 4.939386 3.765114 2.454975 2.421166 25 C 4.155726 3.758902 2.487245 3.722103 1.400458 26 C 3.861014 6.236298 5.758703 10.319301 6.777343 27 C 4.886682 7.252462 6.585218 10.595941 7.417488 28 C 6.136733 8.537697 7.935272 11.943180 8.798839 29 C 6.574813 8.974352 8.560524 12.967547 9.573610 30 C 5.854532 8.179449 7.946957 12.750064 9.092418 31 C 4.506645 6.814087 6.585686 11.490372 7.752079 32 H 6.803344 8.041406 7.146001 9.020338 7.254901 33 H 5.688017 7.593426 7.199351 11.312000 8.078393 34 H 2.488815 4.244436 3.228606 7.126983 3.829412 35 H 2.120834 4.259161 4.328745 9.803586 5.703634 36 H 3.488709 1.079882 2.209955 6.601543 2.936632 37 H 4.818116 2.734858 2.724670 4.588557 2.160833 38 H 6.861855 5.068376 4.649395 2.673600 3.405609 39 H 6.185307 5.879635 4.636446 2.673582 3.405820 40 H 3.776333 4.027452 2.685803 4.597539 2.150717 41 H 4.924844 7.180327 6.336992 9.863345 6.983870 42 H 7.639943 10.041094 9.638629 13.992603 10.647013 43 H 6.488371 8.720213 8.631102 13.624524 9.850642 44 H 3.342802 5.069532 4.941376 9.816841 6.063066 45 H 2.571801 3.923428 3.505971 8.053116 4.429652 46 H 2.756898 4.791147 4.174010 8.553719 5.068477 47 H 2.695053 4.494733 4.395794 9.426837 5.581154 48 H 3.437682 5.711748 5.399116 10.229164 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038141 9.086495 9.048279 7.955113 6.740188 27 C 8.738860 9.656863 9.422240 8.215538 7.123214 28 C 10.120772 11.042743 10.790435 9.565377 8.493542 29 C 10.854697 11.875745 11.752160 10.585392 9.433417 30 C 10.305463 11.423911 11.461628 10.391010 9.153376 31 C 8.942532 10.082141 10.175547 9.153900 7.886958 32 H 8.055056 8.510702 8.220183 7.432499 6.915449 33 H 9.090161 10.064902 10.129811 9.235386 8.168691 34 H 5.154711 6.041324 5.872636 4.756468 3.573461 35 H 6.798235 8.069769 8.394585 7.545735 6.169675 36 H 2.924841 4.245397 5.261208 5.280060 4.283734 37 H 1.084662 2.135826 3.386933 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326478 9.129812 8.761523 7.499748 6.508684 42 H 11.933990 12.945435 12.795721 11.609576 10.477835 43 H 11.013527 12.184031 12.307441 11.285942 10.016286 44 H 7.009680 8.170469 8.489836 7.732967 6.498094 45 H 5.364977 6.456287 6.741761 6.029319 4.846846 46 H 6.425273 7.410935 7.280207 6.125147 4.893760 47 H 6.780504 7.934170 8.075853 7.110701 5.798448 48 H 7.825606 8.926438 8.915813 7.805244 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403648 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532927 5.462884 6.244182 7.014364 7.069411 33 H 3.045290 3.540251 3.908274 3.884775 3.429502 34 H 3.199721 3.616826 5.002710 5.884061 5.638950 35 H 2.743043 4.022251 4.969789 5.021806 4.066065 36 H 7.287355 8.326455 9.605251 10.008534 9.167161 37 H 8.326561 9.166083 10.530069 11.147915 10.474960 38 H 10.060440 10.675823 12.061943 12.863559 12.365114 39 H 8.191667 8.269850 9.571537 10.685969 10.631878 40 H 5.930686 6.197902 7.548689 8.540490 8.353524 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380756 2.166434 1.083592 44 H 2.746696 3.990776 4.917907 4.969569 4.035304 45 H 3.457258 4.471175 5.688346 6.113847 5.417634 46 H 3.347399 3.694103 4.800145 5.516440 5.289834 47 H 4.007581 4.730947 5.656624 5.990082 5.435399 48 H 2.667841 3.178193 3.938668 4.280928 3.910827 31 32 33 34 35 31 C 0.000000 32 H 6.375634 0.000000 33 H 2.971779 4.165240 0.000000 34 H 4.434366 4.967821 4.926366 0.000000 35 H 2.796751 7.125197 4.719859 3.514825 0.000000 36 H 7.805883 8.862609 8.517763 5.285142 5.201969 37 H 9.093446 8.519994 9.255109 5.683743 6.805528 38 H 11.009727 9.279283 10.905142 7.065373 8.938861 39 H 9.467451 7.467870 9.521429 5.037105 8.088467 40 H 7.143406 6.521234 7.581884 2.782719 5.628308 41 H 3.371846 5.124620 4.129551 3.185814 4.516366 42 H 3.388286 7.772665 4.646788 6.937083 6.028554 43 H 2.134558 7.862605 3.941957 6.556738 4.534212 44 H 2.799900 5.165125 2.693944 3.631325 2.579786 45 H 4.099208 4.604733 3.798466 2.526320 3.094647 46 H 4.288396 7.320198 6.177644 2.623581 3.062939 47 H 4.442003 8.546107 6.759288 3.893380 2.514762 48 H 3.111586 7.776569 5.647261 3.725142 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304634 0.000000 38 H 4.709098 2.464153 0.000000 39 H 6.294477 4.960165 4.302348 0.000000 40 H 4.753773 4.298222 4.959741 2.479162 0.000000 41 H 8.257099 8.866373 10.171753 7.449341 5.535853 42 H 11.070747 12.230999 13.937594 11.671139 9.565578 43 H 9.656043 11.097328 13.092024 11.581058 9.260730 44 H 5.955526 7.009174 8.973071 8.261376 6.070419 45 H 4.829122 5.474839 7.277729 6.601056 4.538414 46 H 5.804355 6.860911 8.438135 6.353274 4.009159 47 H 5.388521 6.968793 8.867436 7.527465 5.133010 48 H 6.710714 8.105410 9.918136 8.070731 5.680606 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485115 5.966889 4.506973 0.000000 45 H 4.552392 7.169274 6.066830 1.778051 0.000000 46 H 3.522588 6.479426 6.126631 4.755404 4.377771 47 H 4.895916 6.910543 6.020045 4.915169 4.848635 48 H 3.518307 5.183456 4.621834 4.442191 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907066165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000091 0.000001 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000002977 -0.000001273 2 9 -0.000000828 -0.000001389 -0.000000142 3 9 0.000001153 0.000002844 0.000000781 4 8 0.000000388 0.000000564 0.000000150 5 7 -0.000001800 0.000000815 0.000000565 6 7 -0.000001938 0.000001222 0.000000888 7 7 -0.000002745 0.000001728 0.000001468 8 7 0.000000443 -0.000000933 -0.000000467 9 7 0.000001167 0.000001290 0.000000014 10 6 -0.000002722 0.000002584 0.000002042 11 6 -0.000002773 0.000001387 0.000001521 12 6 -0.000001758 -0.000000655 0.000000329 13 6 -0.000000126 0.000000479 -0.000000142 14 6 0.000000535 -0.000001530 -0.000000639 15 6 0.000002089 -0.000000568 -0.000000724 16 6 0.000000627 -0.000001309 -0.000000800 17 6 0.000000155 -0.000002562 -0.000001042 18 6 0.000000493 -0.000001553 -0.000000600 19 6 0.000001362 0.000000712 0.000000299 20 6 0.000000788 -0.000001005 -0.000000692 21 6 0.000000284 -0.000001335 -0.000000807 22 6 0.000000565 -0.000001033 -0.000000564 23 6 0.000000839 0.000000260 -0.000000367 24 6 0.000001425 0.000000755 0.000000262 25 6 0.000000763 0.000000292 -0.000000198 26 6 -0.000000200 0.000000384 0.000000327 27 6 0.000000676 0.000001496 0.000000321 28 6 0.000000237 0.000001825 0.000000937 29 6 0.000000183 0.000001150 0.000000297 30 6 -0.000000367 0.000000042 0.000000137 31 6 -0.000000570 -0.000000303 0.000000334 32 1 -0.000002790 0.000002959 0.000001929 33 1 -0.000002548 0.000000693 0.000000948 34 1 0.000000451 0.000000579 0.000000107 35 1 0.000000061 -0.000001622 -0.000000846 36 1 0.000000024 -0.000003303 -0.000001368 37 1 -0.000000345 -0.000002271 -0.000000871 38 1 0.000000082 -0.000001313 -0.000000562 39 1 0.000001782 0.000001609 0.000000160 40 1 0.000001510 0.000000628 -0.000000241 41 1 0.000000845 0.000002054 0.000000532 42 1 0.000000075 0.000001478 0.000000604 43 1 -0.000000808 -0.000000478 0.000000010 44 1 -0.000001848 -0.000000703 -0.000000126 45 1 -0.000001425 -0.000000537 0.000000271 46 1 0.000002225 -0.000000203 -0.000000724 47 1 0.000002184 -0.000001648 -0.000001268 48 1 0.000001944 -0.000000600 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000124 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 27 29 DE= -1.09D-11 DEPred=-6.93D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00261 0.00302 0.00395 0.00690 Eigenvalues --- 0.00858 0.00987 0.01245 0.01385 0.01650 Eigenvalues --- 0.01772 0.01803 0.01892 0.02087 0.02101 Eigenvalues --- 0.02150 0.02158 0.02190 0.02193 0.02206 Eigenvalues --- 0.02210 0.02218 0.02225 0.02233 0.02244 Eigenvalues --- 0.02247 0.02265 0.02268 0.02287 0.02401 Eigenvalues --- 0.02490 0.02552 0.03111 0.03871 0.04493 Eigenvalues --- 0.04863 0.04954 0.05152 0.05493 0.05575 Eigenvalues --- 0.05661 0.05930 0.06719 0.06878 0.07188 Eigenvalues --- 0.07767 0.08500 0.08645 0.09452 0.12673 Eigenvalues --- 0.15068 0.15576 0.15816 0.15971 0.15994 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16023 0.16047 0.16237 0.17017 0.17746 Eigenvalues --- 0.18958 0.19874 0.21076 0.22018 0.22050 Eigenvalues --- 0.22754 0.22923 0.23208 0.23571 0.24101 Eigenvalues --- 0.24559 0.24655 0.24840 0.24896 0.24971 Eigenvalues --- 0.25082 0.25134 0.25530 0.25968 0.26746 Eigenvalues --- 0.27810 0.29352 0.30320 0.30511 0.31038 Eigenvalues --- 0.33202 0.33929 0.34309 0.34563 0.34614 Eigenvalues --- 0.34703 0.34807 0.34941 0.35385 0.35436 Eigenvalues --- 0.35494 0.35510 0.35542 0.35586 0.35597 Eigenvalues --- 0.35655 0.35790 0.36095 0.36250 0.37311 Eigenvalues --- 0.38852 0.39477 0.40092 0.42093 0.42549 Eigenvalues --- 0.43009 0.43878 0.45811 0.45939 0.46538 Eigenvalues --- 0.46939 0.47044 0.47341 0.47431 0.47687 Eigenvalues --- 0.48067 0.49560 0.49730 0.50843 0.52479 Eigenvalues --- 0.52974 0.53670 0.54115 0.56101 0.60205 Eigenvalues --- 0.64893 0.68021 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.86196779D-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: 0.73318 0.26682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 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3.14084 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 0.00000 0.00000 0.02606 D103 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.549723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947814 6.665224 2 9 0 -2.011083 10.803296 2.889624 3 9 0 2.350926 9.528686 -0.056996 4 8 0 1.107013 8.410697 4.442769 5 7 0 1.133996 11.171117 5.057323 6 7 0 2.182989 10.901960 5.860197 7 7 0 2.700895 12.556631 4.412181 8 7 0 -0.483138 7.355954 6.490739 9 7 0 3.712764 4.224493 12.038979 10 6 0 3.095346 11.756931 5.438415 11 6 0 1.461345 12.153706 4.199006 12 6 0 -0.086778 10.393092 5.138056 13 6 0 -0.044953 9.172879 4.182939 14 6 0 -1.330284 8.308141 4.366301 15 6 0 -1.303736 7.079562 3.447138 16 6 0 -1.463342 7.861020 5.798929 17 6 0 -2.194672 7.256128 8.036024 18 6 0 -0.876021 7.013155 7.769757 19 6 0 2.938088 4.697842 11.320208 20 6 0 0.107444 6.424294 8.696808 21 6 0 -0.143013 6.371717 10.074293 22 6 0 0.779590 5.803414 10.938320 23 6 0 1.975744 5.285402 10.427484 24 6 0 2.242375 5.339991 9.055140 25 6 0 1.310130 5.907384 8.199180 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175567 9.352826 1.966131 28 6 0 1.266259 9.841966 0.672077 29 6 0 0.287212 10.640523 0.103487 30 6 0 -0.829294 10.957359 0.870827 31 6 0 -0.919825 10.467443 2.162862 32 1 0 4.075957 11.809872 5.889639 33 1 0 0.773216 12.537887 3.458359 34 1 0 0.973108 7.974690 5.303974 35 1 0 -2.195471 8.928508 4.118932 36 1 0 -2.751174 7.051711 8.938612 37 1 0 -1.057105 6.792202 10.479409 38 1 0 0.584367 5.765847 12.003946 39 1 0 3.171334 4.937242 8.667601 40 1 0 1.505754 5.947139 7.133915 41 1 0 1.965748 8.735902 2.374015 42 1 0 0.400653 11.002001 -0.911396 43 1 0 -1.628458 11.578211 0.483466 44 1 0 -0.935165 11.038183 4.903921 45 1 0 -0.171142 10.053139 6.171764 46 1 0 -0.415893 6.478990 3.655725 47 1 0 -2.191679 6.465501 3.611382 48 1 0 -1.283270 7.386190 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455328 3.837412 5.507700 2.828132 0.000000 6 N 5.988030 5.140455 6.076780 3.061572 1.348124 7 N 7.641817 5.253103 5.409664 4.441865 2.188842 8 N 2.555499 5.214097 7.458251 2.799151 4.384664 9 N 9.343795 12.639373 13.277863 9.056304 10.180823 10 C 7.260735 5.786309 5.976519 4.017718 2.082138 11 C 6.583829 3.949157 5.078941 3.767638 1.345119 12 C 4.072397 2.987752 5.803289 2.416289 1.449873 13 C 4.022146 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723328 3.831103 5.624386 2.928295 5.027530 16 C 1.734084 4.173855 7.184818 2.957709 4.272340 17 C 1.716941 6.253122 9.556356 5.014542 5.939683 18 C 2.539520 6.282454 8.831712 4.117572 5.355942 19 C 8.188670 11.525866 12.374271 8.027284 9.185955 20 C 3.984497 7.575433 9.555079 4.800185 6.068936 21 C 4.696626 8.645695 10.900880 6.118338 7.059390 22 C 6.071652 9.877661 11.715106 7.006947 7.970193 23 C 6.755329 10.156834 11.316825 6.807273 8.011792 24 C 6.293537 9.271094 10.029355 5.656168 7.156331 25 C 4.977571 7.949326 9.075324 4.518678 6.132632 26 C 5.240889 2.369221 3.620487 2.355820 2.961570 27 C 6.417435 3.620973 2.346366 2.650669 3.586556 28 C 7.575781 4.072179 1.343947 4.036337 4.584160 29 C 7.801994 3.615414 2.349650 4.947077 5.053619 30 C 6.869148 2.344334 3.607736 4.795158 4.628925 31 C 5.549275 1.353449 4.062862 3.679165 3.618182 32 H 8.066243 6.860418 6.598637 4.739457 3.123442 33 H 6.731437 3.329352 4.888985 4.256076 2.134223 34 H 4.164956 4.768174 5.749198 0.974528 3.209964 35 H 2.834520 2.249450 6.202283 3.358482 4.122527 36 H 2.452789 7.156282 10.634273 6.078244 6.865017 37 H 4.417689 8.637348 11.406965 6.613922 7.305809 38 H 6.771035 10.732340 12.757194 8.027440 8.818992 39 H 7.120633 9.728980 9.893079 5.845982 7.486391 40 H 4.918571 7.346047 8.077808 3.670201 5.633861 41 H 6.582427 4.511668 2.585862 2.263388 3.717825 42 H 8.834453 4.505964 2.589252 5.990066 6.015979 43 H 7.292118 2.556657 4.508675 5.761253 5.358829 44 H 4.094481 2.295683 6.139029 3.359589 2.079094 45 H 3.531360 3.836738 6.740425 2.705684 2.048228 46 H 4.207422 4.672383 5.544387 2.582668 5.136408 47 H 3.481117 4.401138 6.593584 3.918719 5.940849 48 H 4.619303 3.528041 4.881538 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442477 0.000000 9 N 9.225298 11.340919 7.628539 0.000000 10 C 1.319571 1.359510 5.769015 10.034254 0.000000 11 C 2.201634 1.320710 5.661403 11.375697 2.088905 12 C 2.435627 3.602626 3.348292 10.005541 3.475080 13 C 3.281256 4.363715 2.969708 10.016203 4.256174 14 C 4.615487 5.856806 2.477409 10.048806 5.712248 15 C 5.708838 6.853222 3.164376 10.350672 6.722714 16 C 4.748348 6.427496 1.301726 8.885641 6.007472 17 C 6.098380 8.074289 2.308077 7.753210 7.415463 18 C 5.303468 7.402551 1.381215 6.860018 6.611378 19 C 8.298975 10.466024 6.487998 1.157935 9.189720 20 C 5.692429 7.917674 2.466478 5.385868 6.926882 21 C 6.609992 8.854405 3.731791 4.830899 7.808896 22 C 7.331579 9.585815 4.877073 3.508269 8.429475 23 C 7.242154 9.464697 5.082445 2.596090 8.247727 24 C 6.414569 8.593439 4.250727 3.508515 7.415212 25 C 5.583773 7.777407 2.869309 4.832063 6.710143 26 C 3.967588 4.256077 4.434069 11.371719 4.565324 27 C 4.310274 4.309773 5.216405 11.584448 4.639184 28 C 5.374065 4.839004 6.564867 12.913088 5.452580 29 C 6.066468 5.297375 7.223491 13.976975 6.131349 30 C 5.828441 5.249865 6.683813 13.809033 6.074946 31 C 4.846292 4.746973 5.348137 12.568730 5.339815 32 H 2.099642 2.152052 6.401879 9.771605 1.080743 33 H 3.229944 2.150831 6.134018 12.303678 3.150048 34 H 3.215915 4.977421 1.977852 8.181075 4.339045 35 H 5.108565 6.101120 3.321217 10.943589 6.142781 36 H 6.974742 8.973169 3.350915 7.706357 8.280837 37 H 6.980362 9.174010 4.068998 5.637113 8.203841 38 H 8.165839 10.403333 5.836391 3.487674 9.236033 39 H 6.666049 8.739851 4.893267 3.488173 7.545964 40 H 5.160549 7.247177 2.520739 5.647836 6.257412 41 H 4.110044 4.392325 4.984848 10.808163 4.448949 42 H 7.002942 6.004037 8.298575 14.987225 6.939120 43 H 6.625231 5.927512 7.431456 14.701554 6.848196 44 H 3.264339 3.970948 4.034988 10.905900 4.128838 45 H 2.521806 4.196689 2.733843 9.136851 3.756414 46 H 5.583597 6.871994 2.968314 9.612882 6.585092 47 H 6.623976 7.853688 3.464493 10.531332 7.699994 48 H 6.029571 6.830818 4.169381 11.308694 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956868 2.518775 1.506668 2.483359 17 C 7.216331 4.762560 4.810560 3.914175 4.677907 18 C 6.681228 4.355769 4.268530 3.669722 4.344236 19 C 10.415478 8.933347 8.936728 8.922449 9.254777 20 C 7.408740 5.334209 5.287055 4.936520 5.475384 21 C 8.397878 6.367185 6.524122 6.143332 6.765168 22 C 9.284899 7.447066 7.593967 7.342797 7.879506 23 C 9.286127 7.636788 7.628239 7.536890 7.918284 24 C 8.403496 6.804581 6.607665 6.599926 6.859351 25 C 7.418948 5.607441 5.350691 5.237020 5.548711 26 C 3.205142 2.506589 1.523979 2.531173 3.006433 27 C 3.593373 3.568862 2.536984 3.623738 3.675331 28 C 4.221544 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137272 30 C 4.213674 4.367948 3.843129 4.414485 4.679720 31 C 3.557996 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181550 6.618922 7.568536 33 H 1.081515 2.856767 3.538035 4.810387 5.840134 34 H 4.350115 2.645666 1.931016 2.509190 3.071337 35 H 4.876538 2.762283 2.165304 1.092975 2.159884 36 H 8.138767 5.719095 5.868510 4.950108 5.679096 37 H 8.633179 6.514445 6.807174 6.304189 7.042460 38 H 10.123780 8.306761 8.554067 8.274224 8.860573 39 H 8.658508 7.269063 6.956818 7.080164 7.202015 40 H 6.865649 5.126997 4.638788 4.612714 4.771576 41 H 3.907224 3.820871 2.739721 3.875050 3.818976 42 H 5.344877 6.099527 5.431068 6.173096 6.106332 43 H 4.866551 5.044452 4.688199 5.085142 5.396910 44 H 2.735792 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319306 6.777347 27 C 4.886683 7.252465 6.585222 10.595948 7.417493 28 C 6.136733 8.537700 7.935276 11.943187 8.798843 29 C 6.574812 8.974354 8.560526 12.967553 9.573613 30 C 5.854530 8.179450 7.946959 12.750070 9.092421 31 C 4.506643 6.814088 6.585688 11.490377 7.752082 32 H 6.803344 8.041414 7.146007 9.020354 7.254911 33 H 5.688018 7.593441 7.199360 11.312013 8.078404 34 H 2.488812 4.244438 3.228609 7.126988 3.829416 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180332 6.336997 9.863353 6.983876 42 H 7.639942 10.041095 9.638631 13.992610 10.647016 43 H 6.488369 8.720214 8.631103 13.624529 9.850645 44 H 3.342810 5.069552 4.941392 9.816860 6.063084 45 H 2.571804 3.923443 3.505986 8.053135 4.429669 46 H 2.756897 4.791139 4.174004 8.553711 5.068470 47 H 2.695053 4.494725 4.395789 9.426830 5.581148 48 H 3.437681 5.711743 5.399113 10.229158 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038157 9.086509 9.048284 7.955107 6.740179 27 C 8.738876 9.656879 9.422246 8.215532 7.123207 28 C 10.120788 11.042758 10.790441 9.565371 8.493535 29 C 10.854712 11.875760 11.752165 10.585386 9.433409 30 C 10.305478 11.423925 11.461633 10.391003 9.153367 31 C 8.942546 10.082154 10.175551 9.153893 7.886948 32 H 8.055096 8.510743 8.220197 7.432481 6.915428 33 H 9.090198 10.064938 10.129823 9.235371 8.168673 34 H 5.154725 6.041337 5.872641 4.756461 3.573451 35 H 6.798242 8.069774 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261211 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129829 8.761530 7.499744 6.508678 42 H 11.934005 12.945450 12.795727 11.609571 10.477827 43 H 11.013541 12.184045 12.307446 11.285935 10.016277 44 H 7.009718 8.170505 8.489854 7.732966 6.498090 45 H 5.365015 6.456323 6.741779 6.029318 4.846840 46 H 6.425261 7.410922 7.280199 6.125143 4.893758 47 H 6.780489 7.934155 8.075846 7.110703 5.798452 48 H 7.825599 8.926431 8.915807 7.805240 6.523426 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244199 7.014380 7.069423 33 H 3.045278 3.540232 3.908253 3.884759 3.429494 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022250 4.969788 5.021804 4.066062 36 H 7.287359 8.326458 9.605253 10.008536 9.167162 37 H 8.326585 9.166108 10.530093 11.147939 10.474983 38 H 10.060462 10.675845 12.061965 12.863581 12.365135 39 H 8.191652 8.269835 9.571522 10.685955 10.631863 40 H 5.930663 6.197880 7.548668 8.540470 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347399 3.694105 4.800146 5.516441 5.289834 47 H 4.007578 4.730945 5.656622 5.990079 5.435395 48 H 2.667837 3.178189 3.938665 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967827 4.926359 0.000000 35 H 2.796748 7.125200 4.719859 3.514823 0.000000 36 H 7.805885 8.862620 8.517782 5.285145 5.201969 37 H 9.093470 8.520055 9.255167 5.683764 6.805538 38 H 11.009747 9.279342 10.905194 7.065390 8.938869 39 H 9.467435 7.467828 9.521395 5.037090 8.088461 40 H 7.143384 6.521181 7.581838 2.782689 5.628299 41 H 3.371846 5.124635 4.129530 3.185818 4.516367 42 H 3.388286 7.772683 4.646774 6.937084 6.028551 43 H 2.134559 7.862616 3.941954 6.556737 4.534208 44 H 2.799890 5.165123 2.693943 3.631327 2.579788 45 H 4.099204 4.604732 3.798467 2.526325 3.094645 46 H 4.288396 7.320204 6.177634 2.623578 3.062939 47 H 4.441999 8.546111 6.759281 3.893378 2.514761 48 H 3.111584 7.776574 5.647250 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257104 8.866398 10.171775 7.449327 5.535832 42 H 11.070748 12.231023 13.937616 11.671125 9.565559 43 H 9.656044 11.097351 13.092045 11.581043 9.260709 44 H 5.955549 7.009229 8.973119 8.261362 6.070394 45 H 4.829138 5.474892 7.277775 6.601042 4.538386 46 H 5.804346 6.860897 8.438121 6.353273 4.009164 47 H 5.388511 6.968772 8.867416 7.527472 5.133025 48 H 6.710708 8.105403 9.918128 8.070728 5.680606 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506962 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522591 6.479427 6.126631 4.755405 4.377773 47 H 4.895916 6.910538 6.020040 4.915170 4.848636 48 H 3.518305 5.183452 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903989033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000032 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1362 256. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002898 -0.000001220 2 9 -0.000001127 -0.000001277 -0.000000212 3 9 0.000000962 0.000002865 0.000000954 4 8 0.000000423 0.000000877 0.000000237 5 7 -0.000002132 0.000000664 0.000000907 6 7 -0.000002038 0.000001394 0.000001279 7 7 -0.000002961 0.000002172 0.000001722 8 7 0.000000582 -0.000000896 -0.000000546 9 7 0.000001330 0.000001241 0.000000195 10 6 -0.000002604 0.000002231 0.000001468 11 6 -0.000002314 0.000001273 0.000001143 12 6 -0.000001348 -0.000000236 0.000000282 13 6 -0.000000033 -0.000000108 0.000000088 14 6 0.000000484 -0.000001061 -0.000000592 15 6 0.000001813 -0.000000925 -0.000000893 16 6 0.000000397 -0.000001571 -0.000000720 17 6 0.000000204 -0.000002598 -0.000001154 18 6 0.000000416 -0.000001484 -0.000000801 19 6 0.000001061 0.000000810 -0.000000074 20 6 0.000000612 -0.000000885 -0.000000566 21 6 0.000000219 -0.000001458 -0.000000529 22 6 0.000000401 -0.000000851 -0.000000460 23 6 0.000000978 0.000000211 -0.000000151 24 6 0.000001351 0.000000719 -0.000000086 25 6 0.000001321 0.000000137 -0.000000272 26 6 -0.000000071 0.000000387 0.000000234 27 6 0.000000491 0.000001447 0.000000486 28 6 0.000000594 0.000001872 0.000000430 29 6 -0.000000014 0.000001153 0.000000562 30 6 -0.000000428 0.000000080 0.000000148 31 6 -0.000000313 -0.000000258 -0.000000214 32 1 -0.000002812 0.000002901 0.000001982 33 1 -0.000002605 0.000000812 0.000001062 34 1 0.000000524 0.000000568 0.000000081 35 1 0.000000114 -0.000001759 -0.000000736 36 1 0.000000026 -0.000003256 -0.000001352 37 1 -0.000000257 -0.000002236 -0.000000857 38 1 0.000000063 -0.000001245 -0.000000558 39 1 0.000001810 0.000001561 0.000000139 40 1 0.000001503 0.000000554 -0.000000173 41 1 0.000000872 0.000001984 0.000000615 42 1 0.000000124 0.000001472 0.000000592 43 1 -0.000000793 -0.000000484 0.000000050 44 1 -0.000001841 -0.000000900 0.000000161 45 1 -0.000001477 -0.000000564 0.000000141 46 1 0.000002251 -0.000000204 -0.000000707 47 1 0.000002275 -0.000001621 -0.000001295 48 1 0.000001929 -0.000000609 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000038 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 27 30 DE= 1.73D-11 DEPred=-2.55D-11 R=-6.78D-01 Trust test=-6.78D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00217 0.00263 0.00403 0.00713 Eigenvalues --- 0.00835 0.00989 0.01223 0.01362 0.01645 Eigenvalues --- 0.01769 0.01802 0.01891 0.02086 0.02100 Eigenvalues --- 0.02150 0.02157 0.02189 0.02192 0.02205 Eigenvalues --- 0.02210 0.02219 0.02225 0.02233 0.02244 Eigenvalues --- 0.02247 0.02266 0.02268 0.02288 0.02411 Eigenvalues --- 0.02490 0.02522 0.03119 0.03838 0.04497 Eigenvalues --- 0.04870 0.04929 0.05138 0.05510 0.05569 Eigenvalues --- 0.05663 0.05933 0.06734 0.06935 0.07421 Eigenvalues --- 0.07741 0.08500 0.08668 0.09448 0.12732 Eigenvalues --- 0.15016 0.15593 0.15839 0.15971 0.15991 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16021 0.16050 0.16244 0.17027 0.17799 Eigenvalues --- 0.18992 0.19957 0.21174 0.22017 0.22098 Eigenvalues --- 0.22728 0.22923 0.23172 0.23574 0.24058 Eigenvalues --- 0.24594 0.24667 0.24833 0.24910 0.24999 Eigenvalues --- 0.25094 0.25149 0.25667 0.25961 0.26728 Eigenvalues --- 0.27921 0.29371 0.30313 0.30486 0.31069 Eigenvalues --- 0.33216 0.33969 0.34426 0.34575 0.34616 Eigenvalues --- 0.34699 0.34816 0.34945 0.35399 0.35457 Eigenvalues --- 0.35494 0.35508 0.35545 0.35586 0.35609 Eigenvalues --- 0.35662 0.35793 0.36102 0.36277 0.37661 Eigenvalues --- 0.38981 0.39516 0.40058 0.42082 0.42558 Eigenvalues --- 0.43038 0.43915 0.45816 0.45988 0.46511 Eigenvalues --- 0.46888 0.47022 0.47370 0.47417 0.47650 Eigenvalues --- 0.48069 0.49614 0.49965 0.50789 0.52384 Eigenvalues --- 0.53000 0.53630 0.54122 0.56101 0.60230 Eigenvalues --- 0.64844 0.68234 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.99730311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40697181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 0.00001 0.00001 1.23792 D6 -0.88182 0.00000 0.00000 0.00001 0.00001 -0.88181 D7 -2.98004 -0.00000 0.00000 0.00001 0.00001 -2.98004 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 -0.00000 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0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.507938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963011 7.947845 6.665233 2 9 0 -2.011087 10.803281 2.889615 3 9 0 2.350944 9.528699 -0.056985 4 8 0 1.107021 8.410707 4.442776 5 7 0 1.133977 11.171133 5.057323 6 7 0 2.182977 10.901983 5.860191 7 7 0 2.700860 12.556664 4.412178 8 7 0 -0.483136 7.355941 6.490735 9 7 0 3.712751 4.224452 12.038969 10 6 0 3.095323 11.756964 5.438408 11 6 0 1.461313 12.153728 4.199008 12 6 0 -0.086788 10.393094 5.138056 13 6 0 -0.044950 9.172881 4.182941 14 6 0 -1.330276 8.308133 4.366299 15 6 0 -1.303713 7.079550 3.447142 16 6 0 -1.463336 7.861018 5.798929 17 6 0 -2.194661 7.256158 8.036033 18 6 0 -0.876016 7.013161 7.769759 19 6 0 2.938078 4.697808 11.320200 20 6 0 0.107445 6.424290 8.696808 21 6 0 -0.142989 6.371756 10.074298 22 6 0 0.779611 5.803444 10.938324 23 6 0 1.975737 5.285378 10.427479 24 6 0 2.242345 5.339923 9.055128 25 6 0 1.310104 5.907326 8.199171 26 6 0 0.061347 9.664371 2.744313 27 6 0 1.175578 9.352833 1.966137 28 6 0 1.266271 9.841973 0.672083 29 6 0 0.287220 10.640522 0.103488 30 6 0 -0.829291 10.957350 0.870823 31 6 0 -0.919824 10.467435 2.162858 32 1 0 4.075936 11.809913 5.889629 33 1 0 0.773177 12.537904 3.458365 34 1 0 0.973113 7.974695 5.303978 35 1 0 -2.195466 8.928492 4.118922 36 1 0 -2.751159 7.051756 8.938627 37 1 0 -1.057059 6.792284 10.479420 38 1 0 0.584406 5.765912 12.003954 39 1 0 3.171284 4.937131 8.667583 40 1 0 1.505710 5.947048 7.133902 41 1 0 1.965761 8.735916 2.374026 42 1 0 0.400663 11.001999 -0.911395 43 1 0 -1.628458 11.578196 0.483458 44 1 0 -0.935182 11.038176 4.903921 45 1 0 -0.171149 10.053141 6.171765 46 1 0 -0.415867 6.478985 3.655737 47 1 0 -2.191653 6.465484 3.611383 48 1 0 -1.283242 7.386174 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828557 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660334 4.226029 4.800531 0.000000 5 N 5.455297 3.837408 5.507697 2.828134 0.000000 6 N 5.988006 5.140451 6.076766 3.061569 1.348124 7 N 7.641786 5.253093 5.409660 4.441870 2.188842 8 N 2.555500 5.214101 7.458252 2.799154 4.384679 9 N 9.343795 12.639383 13.277863 9.056308 10.180857 10 C 7.260709 5.786301 5.976504 4.017719 2.082139 11 C 6.583795 3.949149 5.078946 3.767645 1.345119 12 C 4.072366 2.987753 5.803289 2.416288 1.449873 13 C 4.022134 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882737 2.440653 3.840160 15 C 3.723348 3.831108 5.624388 2.928294 5.027531 16 C 1.734083 4.173853 7.184818 2.957709 4.272339 17 C 1.716941 6.253111 9.556354 5.014537 5.939661 18 C 2.539520 6.282452 8.831711 4.117570 5.355942 19 C 8.188669 11.525875 12.374270 8.027288 9.185986 20 C 3.984497 7.575436 9.555078 4.800186 6.068948 21 C 4.696627 8.645685 10.900866 6.118324 7.059370 22 C 6.071653 9.877655 11.715093 7.006936 7.970184 23 C 6.755328 10.156841 11.316825 6.807277 8.011819 24 C 6.293536 9.271112 10.029369 5.656189 7.156392 25 C 4.977569 7.949344 9.075339 4.518701 6.132690 26 C 5.240879 2.369222 3.620487 2.355820 2.961567 27 C 6.417430 3.620973 2.346366 2.650668 3.586554 28 C 7.575777 4.072179 1.343947 4.036336 4.584157 29 C 7.801988 3.615414 2.349650 4.947077 5.053615 30 C 6.869139 2.344334 3.607736 4.795158 4.628920 31 C 5.549263 1.353449 4.062862 3.679165 3.618178 32 H 8.066220 6.860410 6.598617 4.739455 3.123442 33 H 6.731400 3.329342 4.889003 4.256087 2.134223 34 H 4.164950 4.768175 5.749197 0.974528 3.209974 35 H 2.834518 2.249450 6.202281 3.358483 4.122527 36 H 2.452789 7.156269 10.634271 6.078237 6.864989 37 H 4.417691 8.637326 11.406940 6.613895 7.305758 38 H 6.771037 10.732327 12.757174 8.027421 8.818965 39 H 7.120630 9.729008 9.893105 5.846016 7.486479 40 H 4.918567 7.346076 8.077839 3.670249 5.633953 41 H 6.582424 4.511668 2.585862 2.263387 3.717825 42 H 8.834447 4.505964 2.589251 5.990066 6.015974 43 H 7.292107 2.556656 4.508675 5.761253 5.358824 44 H 4.094442 2.295686 6.139033 3.359589 2.079094 45 H 3.531328 3.836742 6.740423 2.705681 2.048229 46 H 4.207440 4.672388 5.544393 2.582667 5.136410 47 H 3.481148 4.401141 6.593587 3.918719 5.940849 48 H 4.619321 3.528047 4.881539 3.307595 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481089 6.442495 0.000000 9 N 9.225342 11.340971 7.628538 0.000000 10 C 1.319571 1.359510 5.769035 10.034310 0.000000 11 C 2.201634 1.320710 5.661418 11.375737 2.088905 12 C 2.435627 3.602626 3.348302 10.005560 3.475080 13 C 3.281253 4.363715 2.969712 10.016209 4.256172 14 C 4.615487 5.856806 2.477407 10.048804 5.712249 15 C 5.708836 6.853223 3.164364 10.350652 6.722712 16 C 4.748350 6.427495 1.301726 8.885640 6.007474 17 C 6.098364 8.074268 2.308077 7.753209 7.415446 18 C 5.303473 7.402555 1.381215 6.860017 6.611384 19 C 8.299016 10.466071 6.487997 1.157935 9.189771 20 C 5.692448 7.917693 2.466478 5.385867 6.926904 21 C 6.609976 8.854387 3.731788 4.830899 7.808880 22 C 7.331574 9.585810 4.877071 3.508269 8.429472 23 C 7.242191 9.464737 5.082444 2.596090 8.247771 24 C 6.414645 8.593519 4.250728 3.508515 7.415299 25 C 5.583846 7.777480 2.869312 4.832063 6.710222 26 C 3.967581 4.256073 4.434072 11.371725 4.565316 27 C 4.310263 4.309771 5.216406 11.584450 4.639173 28 C 5.374052 4.838998 6.564868 12.913091 5.452566 29 C 6.066456 5.297364 7.223493 13.976979 6.131334 30 C 5.828431 5.249854 6.683815 13.809039 6.074933 31 C 4.846284 4.746964 5.348140 12.568737 5.339805 32 H 2.099642 2.152052 6.401901 9.771669 1.080743 33 H 3.229944 2.150831 6.134031 12.303713 3.150048 34 H 3.215923 4.977434 1.977855 8.181079 4.339056 35 H 5.108566 6.101118 3.321218 10.943591 6.142780 36 H 6.974719 8.973140 3.350915 7.706355 8.280813 37 H 6.980311 9.173955 4.068993 5.637114 8.203788 38 H 8.165813 10.403305 5.836388 3.487674 9.236007 39 H 6.666158 8.739968 4.893270 3.488172 7.546089 40 H 5.160661 7.247288 2.520744 5.647836 6.257531 41 H 4.110033 4.392328 4.984849 10.808164 4.448941 42 H 7.002929 6.004025 8.298576 14.987228 6.939104 43 H 6.625221 5.927498 7.431459 14.701562 6.848182 44 H 3.264340 3.970947 4.034994 10.905917 4.128838 45 H 2.521809 4.196690 2.733855 9.136870 3.756416 46 H 5.583594 6.871998 2.968298 9.612855 6.585091 47 H 6.623975 7.853688 3.464479 10.531307 7.699993 48 H 6.029566 6.830817 4.169371 11.308673 6.893029 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754951 2.547339 1.559959 0.000000 15 C 5.827345 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956864 2.518773 1.506667 2.483360 17 C 7.216308 4.762537 4.810551 3.914175 4.677917 18 C 6.681228 4.355765 4.268527 3.669721 4.344232 19 C 10.415515 8.933364 8.936733 8.922446 9.254758 20 C 7.408753 5.334214 5.287057 4.936519 5.475375 21 C 8.397858 6.367166 6.524109 6.143327 6.765165 22 C 9.284891 7.447055 7.593958 7.342793 7.879498 23 C 9.286157 7.636803 7.628244 7.536888 7.918267 24 C 8.403562 6.804620 6.607685 6.599926 6.859326 25 C 7.419009 5.607481 5.350712 5.237021 5.548687 26 C 3.205143 2.506589 1.523980 2.531173 3.006436 27 C 3.593378 3.568862 2.536984 3.623738 3.675333 28 C 4.221546 4.698874 3.806982 4.768852 4.683668 29 C 4.521236 5.054501 4.348131 5.121317 5.137276 30 C 4.213668 4.367949 3.843130 4.414486 4.679725 31 C 3.557991 3.090514 2.553822 3.112267 3.643421 32 H 3.132516 4.460998 5.181547 6.618922 7.568533 33 H 1.081515 2.856766 3.538040 4.810387 5.840139 34 H 4.350128 2.645670 1.931017 2.509189 3.071329 35 H 4.876535 2.762285 2.165305 1.092975 2.159884 36 H 8.138736 5.719068 5.868499 4.950109 5.679109 37 H 8.633126 6.514401 6.807147 6.304181 7.042464 38 H 10.123752 8.306737 8.554051 8.274218 8.860569 39 H 8.658604 7.269121 6.956849 7.080166 7.201984 40 H 6.865745 5.127063 4.638827 4.612718 4.771543 41 H 3.907232 3.820871 2.739721 3.875050 3.818977 42 H 5.344874 6.099527 5.431068 6.173096 6.106336 43 H 4.866542 5.044453 4.688199 5.085143 5.396915 44 H 2.735790 1.091203 2.188984 2.810386 4.234234 45 H 3.311973 1.091438 2.178579 2.765563 4.189095 46 H 6.001804 4.198310 2.769945 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715931 3.024243 2.501925 3.721202 1.401056 22 C 5.973090 4.402267 3.774164 2.455044 2.421084 23 C 6.315428 5.195691 4.263942 1.438155 2.789778 24 C 5.539931 4.939386 3.765113 2.454976 2.421166 25 C 4.155725 3.758901 2.487245 3.722104 1.400458 26 C 3.861013 6.236295 5.758705 10.319311 6.777348 27 C 4.886683 7.252461 6.585221 10.595950 7.417493 28 C 6.136733 8.537696 7.935274 11.943189 8.798843 29 C 6.574811 8.974348 8.560525 12.967557 9.573614 30 C 5.854529 8.179443 7.946957 12.750075 9.092422 31 C 4.506642 6.814080 6.585686 11.490383 7.752083 32 H 6.803347 8.041400 7.146017 9.020414 7.254937 33 H 5.688013 7.593415 7.199357 11.312045 8.078413 34 H 2.488812 4.244433 3.228607 7.126991 3.829417 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488710 1.079882 2.209955 6.601543 2.936632 37 H 4.818117 2.734859 2.724670 4.588558 2.160833 38 H 6.861856 5.068377 4.649395 2.673600 3.405609 39 H 6.185305 5.879635 4.636445 2.673582 3.405819 40 H 3.776330 4.027450 2.685802 4.597540 2.150716 41 H 4.924847 7.180328 6.336996 9.863354 6.983876 42 H 7.639941 10.041091 9.638629 13.992613 10.647016 43 H 6.488367 8.720206 8.631101 13.624536 9.850646 44 H 3.342801 5.069524 4.941384 9.816875 6.063085 45 H 2.571801 3.923418 3.505981 8.053153 4.429675 46 H 2.756896 4.791148 4.173998 8.553685 5.068455 47 H 2.695055 4.494742 4.395787 9.426807 5.581138 48 H 3.437681 5.711752 5.399109 10.229138 6.520892 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038144 9.086500 9.048288 7.955124 6.740197 27 C 8.738862 9.656867 9.422248 8.215549 7.123224 28 C 10.120774 11.042747 10.790443 9.565387 8.493551 29 C 10.854700 11.875750 11.752168 10.585402 9.433425 30 C 10.305466 11.423917 11.461637 10.391020 9.153383 31 C 8.942535 10.082146 10.175556 9.153911 7.886966 32 H 8.055082 8.510743 8.220249 7.432578 6.915515 33 H 9.090177 10.064928 10.129849 9.235429 8.168727 34 H 5.154712 6.041327 5.872644 4.756480 3.573474 35 H 6.798240 8.069774 8.394588 7.545736 6.169676 36 H 2.924842 4.245398 5.261209 5.280060 4.283734 37 H 1.084662 2.135826 3.386934 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326480 9.129816 8.761530 7.499760 6.508695 42 H 11.933992 12.945440 12.795729 11.609586 10.477842 43 H 11.013531 12.184038 12.307451 11.285952 10.016294 44 H 7.009696 8.170492 8.489866 7.733000 6.498123 45 H 5.364994 6.456311 6.741794 6.029359 4.846882 46 H 6.425254 7.410910 7.280175 6.125111 4.893727 47 H 6.780493 7.934152 8.075825 7.110668 5.798417 48 H 7.825595 8.926422 8.915789 7.805216 6.523404 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532927 5.462884 6.244180 7.014361 7.069407 33 H 3.045286 3.540247 3.908268 3.884767 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743041 4.022249 4.969786 5.021802 4.066061 36 H 7.287350 8.326453 9.605249 10.008530 9.167153 37 H 8.326560 9.166082 10.530068 11.147914 10.474960 38 H 10.060445 10.675826 12.061945 12.863563 12.365120 39 H 8.191681 8.269863 9.571550 10.685982 10.631890 40 H 5.930697 6.197915 7.548700 8.540500 8.353533 41 H 2.150799 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990772 4.917901 4.969563 4.035297 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347404 3.694110 4.800153 5.516448 5.289841 47 H 4.007580 4.730947 5.656624 5.990082 5.435398 48 H 2.667839 3.178189 3.938667 4.280929 3.910830 31 32 33 34 35 31 C 0.000000 32 H 6.375631 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967836 4.926372 0.000000 35 H 2.796747 7.125200 4.719856 3.514823 0.000000 36 H 7.805875 8.862599 8.517748 5.285139 5.201969 37 H 9.093446 8.520002 9.255114 5.683740 6.805534 38 H 11.009732 9.279317 10.905165 7.065374 8.938867 39 H 9.467463 7.467969 9.521482 5.037121 8.088466 40 H 7.143415 6.521309 7.581923 2.782739 5.628305 41 H 3.371846 5.124622 4.129547 3.185816 4.516366 42 H 3.388285 7.772662 4.646781 6.937084 6.028550 43 H 2.134558 7.862600 3.941949 6.556737 4.534207 44 H 2.799894 5.165124 2.693939 3.631329 2.579788 45 H 4.099205 4.604734 3.798465 2.526327 3.094650 46 H 4.288402 7.320202 6.177644 2.623568 3.062939 47 H 4.442002 8.546110 6.759284 3.893371 2.514760 48 H 3.111589 7.776566 5.647257 3.725129 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304635 0.000000 38 H 4.709100 2.464153 0.000000 39 H 6.294477 4.960165 4.302347 0.000000 40 H 4.753772 4.298221 4.959741 2.479163 0.000000 41 H 8.257100 8.866372 10.171754 7.449356 5.535869 42 H 11.070742 12.230999 13.937598 11.671152 9.565587 43 H 9.656034 11.097329 13.092030 11.581069 9.260737 44 H 5.955515 7.009183 8.973093 8.261414 6.070449 45 H 4.829108 5.474844 7.277749 6.601100 4.538454 46 H 5.804358 6.860899 8.438113 6.353233 4.009120 47 H 5.388534 6.968790 8.867421 7.527424 5.132972 48 H 6.710720 8.105405 9.918122 8.070698 5.680576 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966883 4.506966 0.000000 45 H 4.552393 7.169272 6.066826 1.778052 0.000000 46 H 3.522595 6.479435 6.126637 4.755404 4.377770 47 H 4.895917 6.910542 6.020044 4.915169 4.848637 48 H 3.518302 5.183457 4.621839 4.442191 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903148459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000003 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 5.14D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000002953 -0.000001207 2 9 -0.000000790 -0.000001356 -0.000000396 3 9 0.000001090 0.000002838 0.000000800 4 8 0.000000350 0.000000876 0.000000204 5 7 -0.000001570 0.000000811 0.000000960 6 7 -0.000002404 0.000001607 0.000000891 7 7 -0.000002661 0.000002387 0.000001514 8 7 0.000000550 -0.000000811 -0.000000460 9 7 0.000001283 0.000001276 0.000000152 10 6 -0.000002596 0.000001916 0.000001894 11 6 -0.000003012 0.000000813 0.000001326 12 6 -0.000001274 -0.000000083 0.000000299 13 6 -0.000000218 0.000000069 -0.000000218 14 6 0.000000519 -0.000001109 -0.000000701 15 6 0.000001850 -0.000000828 -0.000000854 16 6 0.000000676 -0.000001570 -0.000000713 17 6 0.000000166 -0.000002702 -0.000001119 18 6 0.000000621 -0.000001500 -0.000000739 19 6 0.000001148 0.000000763 0.000000017 20 6 0.000000629 -0.000000930 -0.000000539 21 6 0.000000160 -0.000001434 -0.000000833 22 6 0.000000284 -0.000000926 -0.000000451 23 6 0.000001075 0.000000171 -0.000000186 24 6 0.000001482 0.000000794 -0.000000012 25 6 0.000000974 0.000000344 -0.000000256 26 6 0.000000154 0.000000366 0.000000013 27 6 0.000000293 0.000001537 0.000000540 28 6 0.000000527 0.000001704 0.000000897 29 6 0.000000229 0.000001140 0.000000270 30 6 -0.000000594 0.000000168 0.000000209 31 6 -0.000000597 -0.000000399 0.000000498 32 1 -0.000002728 0.000002963 0.000001967 33 1 -0.000002531 0.000000820 0.000001012 34 1 0.000000520 0.000000499 0.000000157 35 1 0.000000139 -0.000001739 -0.000000731 36 1 -0.000000001 -0.000003270 -0.000001370 37 1 -0.000000292 -0.000002350 -0.000000847 38 1 0.000000015 -0.000001342 -0.000000504 39 1 0.000001883 0.000001644 0.000000136 40 1 0.000001580 0.000000633 -0.000000173 41 1 0.000000816 0.000002034 0.000000520 42 1 0.000000101 0.000001509 0.000000508 43 1 -0.000000856 -0.000000416 -0.000000011 44 1 -0.000001820 -0.000000951 0.000000135 45 1 -0.000001474 -0.000000559 0.000000160 46 1 0.000002226 -0.000000202 -0.000000709 47 1 0.000002263 -0.000001635 -0.000001296 48 1 0.000001922 -0.000000621 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000697 RMS 0.000000149 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 27 31 DE= 2.00D-11 DEPred=-9.51D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00209 0.00332 0.00490 0.00630 Eigenvalues --- 0.00730 0.01011 0.01276 0.01438 0.01642 Eigenvalues --- 0.01775 0.01815 0.01869 0.02054 0.02100 Eigenvalues --- 0.02150 0.02159 0.02188 0.02195 0.02204 Eigenvalues --- 0.02210 0.02220 0.02225 0.02233 0.02244 Eigenvalues --- 0.02254 0.02266 0.02274 0.02293 0.02408 Eigenvalues --- 0.02489 0.02507 0.03108 0.03853 0.04500 Eigenvalues --- 0.04896 0.04992 0.05138 0.05503 0.05577 Eigenvalues --- 0.05662 0.05941 0.06708 0.06972 0.07849 Eigenvalues --- 0.07973 0.08487 0.08714 0.09439 0.12742 Eigenvalues --- 0.14398 0.15619 0.15809 0.15972 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16019 0.16069 0.16216 0.17072 0.17721 Eigenvalues --- 0.18988 0.20246 0.21117 0.22015 0.22218 Eigenvalues --- 0.22838 0.22913 0.23255 0.23572 0.24044 Eigenvalues --- 0.24561 0.24688 0.24799 0.24881 0.24995 Eigenvalues --- 0.25093 0.25162 0.25653 0.25943 0.26966 Eigenvalues --- 0.27978 0.29354 0.30324 0.30405 0.31026 Eigenvalues --- 0.33234 0.34040 0.34406 0.34571 0.34625 Eigenvalues --- 0.34713 0.34799 0.34979 0.35403 0.35464 Eigenvalues --- 0.35493 0.35513 0.35541 0.35560 0.35600 Eigenvalues --- 0.35665 0.35797 0.36101 0.36273 0.38244 Eigenvalues --- 0.39028 0.39687 0.40236 0.42057 0.42557 Eigenvalues --- 0.43089 0.43957 0.45812 0.46063 0.46445 Eigenvalues --- 0.46895 0.47019 0.47288 0.47410 0.47650 Eigenvalues --- 0.48095 0.49624 0.50352 0.50880 0.52555 Eigenvalues --- 0.53095 0.53622 0.54132 0.56139 0.60231 Eigenvalues --- 0.64782 0.68207 1.30322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.12617724D-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: 0.08968 0.91032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.514133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947822 6.665227 2 9 0 -2.011084 10.803293 2.889620 3 9 0 2.350931 9.528687 -0.056991 4 8 0 1.107014 8.410700 4.442772 5 7 0 1.133991 11.171122 5.057324 6 7 0 2.182985 10.901966 5.860197 7 7 0 2.700889 12.556635 4.412179 8 7 0 -0.483138 7.355951 6.490738 9 7 0 3.712764 4.224485 12.038975 10 6 0 3.095341 11.756936 5.438414 11 6 0 1.461339 12.153710 4.199006 12 6 0 -0.086781 10.393093 5.138056 13 6 0 -0.044953 9.172881 4.182940 14 6 0 -1.330284 8.308140 4.366301 15 6 0 -1.303733 7.079561 3.447139 16 6 0 -1.463341 7.861020 5.798930 17 6 0 -2.194670 7.256135 8.036026 18 6 0 -0.876020 7.013157 7.769758 19 6 0 2.938087 4.697835 11.320205 20 6 0 0.107444 6.424293 8.696807 21 6 0 -0.143009 6.371722 10.074293 22 6 0 0.779594 5.803418 10.938320 23 6 0 1.975743 5.285397 10.427482 24 6 0 2.242370 5.339979 9.055137 25 6 0 1.310125 5.907374 8.199177 26 6 0 0.061343 9.664371 2.744312 27 6 0 1.175570 9.352827 1.966134 28 6 0 1.266263 9.841967 0.672079 29 6 0 0.287215 10.640521 0.103487 30 6 0 -0.829292 10.957355 0.870825 31 6 0 -0.919825 10.467440 2.162860 32 1 0 4.075952 11.809878 5.889637 33 1 0 0.773209 12.537890 3.458360 34 1 0 0.973108 7.974693 5.303976 35 1 0 -2.195471 8.928506 4.118931 36 1 0 -2.751170 7.051722 8.938616 37 1 0 -1.057097 6.792214 10.479411 38 1 0 0.584374 5.765856 12.003947 39 1 0 3.171326 4.937223 8.667596 40 1 0 1.505746 5.947124 7.133912 41 1 0 1.965751 8.735905 2.374020 42 1 0 0.400657 11.001998 -0.911396 43 1 0 -1.628457 11.578206 0.483462 44 1 0 -0.935170 11.038183 4.903920 45 1 0 -0.171146 10.053141 6.171764 46 1 0 -0.415888 6.478991 3.655727 47 1 0 -2.191674 6.465498 3.611384 48 1 0 -1.283267 7.386188 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800531 0.000000 5 N 5.455321 3.837413 5.507700 2.828132 0.000000 6 N 5.988023 5.140455 6.076777 3.061570 1.348124 7 N 7.641810 5.253103 5.409661 4.441863 2.188842 8 N 2.555499 5.214099 7.458250 2.799151 4.384668 9 N 9.343795 12.639376 13.277859 9.056303 10.180829 10 C 7.260728 5.786308 5.976514 4.017716 2.082139 11 C 6.583822 3.949157 5.078941 3.767638 1.345119 12 C 4.072390 2.987753 5.803289 2.416289 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723333 3.831103 5.624386 2.928296 5.027530 16 C 1.734084 4.173856 7.184817 2.957709 4.272340 17 C 1.716941 6.253121 9.556355 5.014540 5.939678 18 C 2.539520 6.282455 8.831710 4.117571 5.355942 19 C 8.188670 11.525869 12.374267 8.027283 9.185961 20 C 3.984497 7.575435 9.555076 4.800184 6.068939 21 C 4.696626 8.645695 10.900876 6.118335 7.059387 22 C 6.071653 9.877662 11.715101 7.006944 7.970192 23 C 6.755329 10.156836 11.316822 6.807273 8.011798 24 C 6.293537 9.271098 10.029353 5.656171 7.156342 25 C 4.977571 7.949330 9.075324 4.518681 6.132642 26 C 5.240887 2.369222 3.620487 2.355820 2.961570 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584160 29 C 7.801994 3.615414 2.349650 4.947077 5.053619 30 C 6.869148 2.344334 3.607736 4.795158 4.628925 31 C 5.549274 1.353449 4.062862 3.679165 3.618182 32 H 8.066236 6.860418 6.598630 4.739454 3.123442 33 H 6.731430 3.329352 4.888988 4.256077 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209966 35 H 2.834519 2.249451 6.202283 3.358483 4.122527 36 H 2.452789 7.156281 10.634272 6.078241 6.865010 37 H 4.417689 8.637347 11.406959 6.613916 7.305801 38 H 6.771036 10.732340 12.757188 8.027435 8.818988 39 H 7.120633 9.728985 9.893079 5.845987 7.486407 40 H 4.918571 7.346052 8.077810 3.670208 5.633877 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834453 4.505964 2.589252 5.990066 6.015979 43 H 7.292117 2.556657 4.508675 5.761253 5.358829 44 H 4.094474 2.295685 6.139030 3.359589 2.079094 45 H 3.531352 3.836740 6.740425 2.705683 2.048228 46 H 4.207427 4.672382 5.544386 2.582668 5.136409 47 H 3.481123 4.401138 6.593585 3.918720 5.940849 48 H 4.619307 3.528040 4.881539 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442480 0.000000 9 N 9.225306 11.340927 7.628539 0.000000 10 C 1.319571 1.359510 5.769018 10.034263 0.000000 11 C 2.201634 1.320710 5.661406 11.375704 2.088905 12 C 2.435627 3.602626 3.348295 10.005546 3.475080 13 C 3.281255 4.363714 2.969709 10.016204 4.256172 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708838 6.853221 3.164374 10.350668 6.722712 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098375 8.074284 2.308077 7.753210 7.415457 18 C 5.303468 7.402551 1.381215 6.860018 6.611378 19 C 8.298982 10.466032 6.487998 1.157935 9.189728 20 C 5.692432 7.917677 2.466479 5.385867 6.926885 21 C 6.609989 8.854402 3.731791 4.830899 7.808893 22 C 7.331578 9.585814 4.877073 3.508269 8.429474 23 C 7.242161 9.464703 5.082445 2.596090 8.247734 24 C 6.414582 8.593452 4.250727 3.508515 7.415226 25 C 5.583785 7.777419 2.869309 4.832063 6.710155 26 C 3.967587 4.256075 4.434070 11.371719 4.565321 27 C 4.310272 4.309771 5.216404 11.584446 4.639180 28 C 5.374062 4.839001 6.564866 12.913086 5.452575 29 C 6.066466 5.297372 7.223491 13.976973 6.131345 30 C 5.828440 5.249863 6.683813 13.809033 6.074943 31 C 4.846291 4.746971 5.348139 12.568731 5.339813 32 H 2.099642 2.152052 6.401882 9.771614 1.080743 33 H 3.229944 2.150831 6.134022 12.303684 3.150048 34 H 3.215915 4.977422 1.977852 8.181075 4.339045 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974735 8.973162 3.350915 7.706357 8.280830 37 H 6.980353 9.174002 4.068998 5.637113 8.203832 38 H 8.165834 10.403329 5.836391 3.487674 9.236028 39 H 6.666068 8.739870 4.893268 3.488172 7.545984 40 H 5.160568 7.247195 2.520740 5.647836 6.257431 41 H 4.110041 4.392323 4.984847 10.808160 4.448944 42 H 7.002940 6.004033 8.298575 14.987223 6.939116 43 H 6.625230 5.927510 7.431457 14.701556 6.848194 44 H 3.264339 3.970948 4.034991 10.905905 4.128838 45 H 2.521807 4.196690 2.733847 9.136857 3.756415 46 H 5.583595 6.871993 2.968311 9.612877 6.585090 47 H 6.623975 7.853687 3.464489 10.531326 7.699992 48 H 6.029571 6.830817 4.169379 11.308690 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956868 2.518775 1.506667 2.483359 17 C 7.216326 4.762555 4.810558 3.914175 4.677909 18 C 6.681228 4.355769 4.268529 3.669722 4.344235 19 C 10.415485 8.933351 8.936728 8.922448 9.254773 20 C 7.408742 5.334211 5.287055 4.936520 5.475382 21 C 8.397875 6.367184 6.524120 6.143331 6.765167 22 C 9.284898 7.447066 7.593966 7.342796 7.879504 23 C 9.286132 7.636793 7.628240 7.536890 7.918281 24 C 8.403508 6.804589 6.607668 6.599926 6.859346 25 C 7.418959 5.607449 5.350694 5.237020 5.548706 26 C 3.205142 2.506589 1.523980 2.531173 3.006434 27 C 3.593373 3.568862 2.536984 3.623738 3.675331 28 C 4.221544 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137272 30 C 4.213674 4.367949 3.843130 4.414486 4.679720 31 C 3.557996 3.090514 2.553822 3.112267 3.643417 32 H 3.132516 4.460998 5.181547 6.618920 7.568534 33 H 1.081515 2.856767 3.538036 4.810387 5.840135 34 H 4.350117 2.645668 1.931016 2.509190 3.071336 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138760 5.719089 5.868507 4.950108 5.679099 37 H 8.633171 6.514439 6.807169 6.304188 7.042460 38 H 10.123776 8.306758 8.554064 8.274223 8.860572 39 H 8.658524 7.269074 6.956823 7.080164 7.202009 40 H 6.865665 5.127010 4.638794 4.612715 4.771570 41 H 3.907224 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099527 5.431068 6.173096 6.106332 43 H 4.866550 5.044453 4.688199 5.085143 5.396910 44 H 2.735792 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024241 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758706 10.319306 6.777347 27 C 4.886683 7.252464 6.585221 10.595946 7.417491 28 C 6.136733 8.537699 7.935275 11.943185 8.798842 29 C 6.574812 8.974353 8.560526 12.967552 9.573613 30 C 5.854531 8.179450 7.946959 12.750070 9.092421 31 C 4.506644 6.814088 6.585688 11.490378 7.752082 32 H 6.803343 8.041409 7.146007 9.020363 7.254914 33 H 5.688018 7.593436 7.199361 11.312019 8.078406 34 H 2.488812 4.244436 3.228607 7.126987 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068374 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027455 2.685803 4.597540 2.150716 41 H 4.924846 7.180330 6.336995 9.863350 6.983874 42 H 7.639942 10.041095 9.638630 13.992608 10.647015 43 H 6.488369 8.720214 8.631103 13.624530 9.850645 44 H 3.342809 5.069548 4.941392 9.816865 6.063086 45 H 2.571803 3.923438 3.505986 8.053141 4.429672 46 H 2.756897 4.791142 4.174003 8.553706 5.068467 47 H 2.695053 4.494728 4.395788 9.426824 5.581145 48 H 3.437681 5.711744 5.399112 10.229154 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038154 9.086508 9.048284 7.955109 6.740181 27 C 8.738872 9.656875 9.422244 8.215533 7.123207 28 C 10.120784 11.042754 10.790439 9.565371 8.493536 29 C 10.854710 11.875758 11.752164 10.585387 9.433410 30 C 10.305477 11.423924 11.461633 10.391005 9.153369 31 C 8.942546 10.082154 10.175552 9.153896 7.886951 32 H 8.055092 8.510742 8.220205 7.432496 6.915441 33 H 9.090196 10.064938 10.129828 9.235382 8.168682 34 H 5.154722 6.041334 5.872640 4.756464 3.573454 35 H 6.798242 8.069775 8.394587 7.545733 6.169672 36 H 2.924837 4.245395 5.261211 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129824 8.761527 7.499743 6.508678 42 H 11.934002 12.945447 12.795725 11.609571 10.477828 43 H 11.013541 12.184045 12.307447 11.285938 10.016280 44 H 7.009717 8.170506 8.489859 7.732974 6.498097 45 H 5.365014 6.456323 6.741784 6.029328 4.846850 46 H 6.425260 7.410920 7.280194 6.125137 4.893752 47 H 6.780489 7.934153 8.075841 7.110695 5.798444 48 H 7.825598 8.926429 8.915803 7.805236 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244193 7.014376 7.069420 33 H 3.045280 3.540235 3.908256 3.884761 3.429495 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287357 8.326457 9.605252 10.008535 9.167161 37 H 8.326581 9.166103 10.530088 11.147935 10.474981 38 H 10.060459 10.675841 12.061960 12.863577 12.365133 39 H 8.191656 8.269837 9.571524 10.685957 10.631866 40 H 5.930668 6.197884 7.548671 8.540473 8.353507 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347399 3.694104 4.800145 5.516440 5.289833 47 H 4.007579 4.730946 5.656623 5.990080 5.435396 48 H 2.667838 3.178190 3.938666 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967825 4.926361 0.000000 35 H 2.796749 7.125199 4.719859 3.514824 0.000000 36 H 7.805884 8.862613 8.517775 5.285142 5.201969 37 H 9.093467 8.520045 9.255160 5.683759 6.805538 38 H 11.009745 9.279337 10.905190 7.065386 8.938869 39 H 9.467439 7.467850 9.521410 5.037095 8.088462 40 H 7.143389 6.521201 7.581853 2.782697 5.628300 41 H 3.371846 5.124629 4.129532 3.185816 4.516368 42 H 3.388286 7.772678 4.646776 6.937084 6.028552 43 H 2.134558 7.862613 3.941955 6.556737 4.534209 44 H 2.799891 5.165123 2.693943 3.631328 2.579788 45 H 4.099204 4.604732 3.798467 2.526326 3.094645 46 H 4.288395 7.320201 6.177635 2.623578 3.062939 47 H 4.442000 8.546109 6.759282 3.893377 2.514761 48 H 3.111584 7.776571 5.647251 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304621 0.000000 38 H 4.709094 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866392 10.171769 7.449329 5.535836 42 H 11.070747 12.231019 13.937612 11.671127 9.565561 43 H 9.656043 11.097350 13.092044 11.581046 9.260713 44 H 5.955543 7.009224 8.973117 8.261373 6.070405 45 H 4.829131 5.474886 7.277773 6.601054 4.538400 46 H 5.804350 6.860898 8.438119 6.353266 4.009156 47 H 5.388515 6.968774 8.867416 7.527462 5.133014 48 H 6.710710 8.105403 9.918126 8.070722 5.680600 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966879 4.506964 0.000000 45 H 4.552395 7.169271 6.066825 1.778052 0.000000 46 H 3.522590 6.479426 6.126630 4.755405 4.377773 47 H 4.895917 6.910539 6.020041 4.915170 4.848636 48 H 3.518306 5.183453 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904370555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000003 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 -0.000002911 -0.000001227 2 9 -0.000000969 -0.000001324 -0.000000280 3 9 0.000001039 0.000002857 0.000000879 4 8 0.000000382 0.000000850 0.000000228 5 7 -0.000001891 0.000000825 0.000000807 6 7 -0.000002078 0.000001383 0.000001122 7 7 -0.000002966 0.000002201 0.000001615 8 7 0.000000594 -0.000000940 -0.000000507 9 7 0.000001292 0.000001234 0.000000162 10 6 -0.000002600 0.000002153 0.000001737 11 6 -0.000002576 0.000001149 0.000001185 12 6 -0.000001429 -0.000000256 0.000000289 13 6 -0.000000051 0.000000002 -0.000000019 14 6 0.000000513 -0.000001145 -0.000000613 15 6 0.000001853 -0.000000874 -0.000000875 16 6 0.000000424 -0.000001477 -0.000000775 17 6 0.000000206 -0.000002618 -0.000001121 18 6 0.000000478 -0.000001503 -0.000000683 19 6 0.000001147 0.000000795 0.000000010 20 6 0.000000626 -0.000000904 -0.000000581 21 6 0.000000214 -0.000001412 -0.000000681 22 6 0.000000381 -0.000000874 -0.000000450 23 6 0.000000957 0.000000215 -0.000000196 24 6 0.000001392 0.000000726 -0.000000069 25 6 0.000001139 0.000000203 -0.000000243 26 6 -0.000000036 0.000000406 0.000000167 27 6 0.000000464 0.000001481 0.000000473 28 6 0.000000524 0.000001808 0.000000643 29 6 0.000000060 0.000001163 0.000000450 30 6 -0.000000464 0.000000090 0.000000173 31 6 -0.000000446 -0.000000301 0.000000059 32 1 -0.000002773 0.000002933 0.000001983 33 1 -0.000002542 0.000000777 0.000001074 34 1 0.000000504 0.000000554 0.000000088 35 1 0.000000119 -0.000001740 -0.000000742 36 1 0.000000027 -0.000003262 -0.000001353 37 1 -0.000000271 -0.000002246 -0.000000847 38 1 0.000000055 -0.000001265 -0.000000536 39 1 0.000001828 0.000001564 0.000000135 40 1 0.000001526 0.000000569 -0.000000190 41 1 0.000000853 0.000002012 0.000000579 42 1 0.000000113 0.000001482 0.000000565 43 1 -0.000000816 -0.000000469 0.000000025 44 1 -0.000001819 -0.000000913 0.000000140 45 1 -0.000001472 -0.000000560 0.000000185 46 1 0.000002233 -0.000000197 -0.000000708 47 1 0.000002269 -0.000001622 -0.000001297 48 1 0.000001927 -0.000000617 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000018 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 27 32 DE= -6.64D-11 DEPred=-8.51D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00256 0.00267 0.00384 0.00717 Eigenvalues --- 0.00846 0.00990 0.01066 0.01373 0.01630 Eigenvalues --- 0.01774 0.01796 0.01862 0.02063 0.02100 Eigenvalues --- 0.02148 0.02156 0.02182 0.02193 0.02204 Eigenvalues --- 0.02210 0.02218 0.02226 0.02233 0.02243 Eigenvalues --- 0.02251 0.02266 0.02270 0.02291 0.02420 Eigenvalues --- 0.02477 0.02492 0.03117 0.03828 0.04498 Eigenvalues --- 0.04862 0.04943 0.05161 0.05494 0.05543 Eigenvalues --- 0.05661 0.05932 0.06728 0.06939 0.07406 Eigenvalues --- 0.07815 0.08531 0.08716 0.09453 0.12729 Eigenvalues --- 0.14535 0.15625 0.15757 0.15965 0.15986 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16016 0.16042 0.16266 0.17124 0.17852 Eigenvalues --- 0.18997 0.19935 0.21266 0.21729 0.22046 Eigenvalues --- 0.22472 0.22937 0.23164 0.23601 0.23733 Eigenvalues --- 0.24601 0.24680 0.24789 0.24859 0.25015 Eigenvalues --- 0.25125 0.25169 0.25642 0.25953 0.26675 Eigenvalues --- 0.27937 0.29356 0.30335 0.30500 0.31077 Eigenvalues --- 0.33217 0.33837 0.34469 0.34583 0.34656 Eigenvalues --- 0.34704 0.34811 0.34927 0.35392 0.35469 Eigenvalues --- 0.35493 0.35511 0.35544 0.35574 0.35595 Eigenvalues --- 0.35666 0.35798 0.36090 0.36312 0.37831 Eigenvalues --- 0.39069 0.39462 0.39972 0.42065 0.42545 Eigenvalues --- 0.43069 0.43939 0.45707 0.45846 0.46423 Eigenvalues --- 0.46628 0.47001 0.47349 0.47442 0.47610 Eigenvalues --- 0.48057 0.49533 0.50094 0.50897 0.52178 Eigenvalues --- 0.53067 0.53572 0.54112 0.56145 0.60182 Eigenvalues --- 0.64793 0.68339 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.43461343D-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: 0.94230 0.05770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 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-0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.388056D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963017 7.947838 6.665234 2 9 0 -2.011085 10.803289 2.889617 3 9 0 2.350933 9.528683 -0.056991 4 8 0 1.107016 8.410704 4.442775 5 7 0 1.133989 11.171127 5.057321 6 7 0 2.182982 10.901976 5.860196 7 7 0 2.700885 12.556642 4.412174 8 7 0 -0.483138 7.355951 6.490740 9 7 0 3.712758 4.224465 12.038970 10 6 0 3.095337 11.756947 5.438412 11 6 0 1.461336 12.153714 4.199000 12 6 0 -0.086782 10.393097 5.138054 13 6 0 -0.044953 9.172883 4.182941 14 6 0 -1.330282 8.308141 4.366303 15 6 0 -1.303729 7.079560 3.447144 16 6 0 -1.463339 7.861024 5.798933 17 6 0 -2.194666 7.256149 8.036032 18 6 0 -0.876018 7.013162 7.769761 19 6 0 2.938083 4.697820 11.320202 20 6 0 0.107445 6.424294 8.696809 21 6 0 -0.143011 6.371713 10.074294 22 6 0 0.779590 5.803404 10.938319 23 6 0 1.975741 5.285387 10.427480 24 6 0 2.242371 5.339979 9.055136 25 6 0 1.310128 5.907379 8.199178 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175571 9.352827 1.966134 28 6 0 1.266264 9.841963 0.672079 29 6 0 0.287215 10.640515 0.103484 30 6 0 -0.829293 10.957349 0.870821 31 6 0 -0.919825 10.467437 2.162858 32 1 0 4.075948 11.809892 5.889637 33 1 0 0.773206 12.537890 3.458351 34 1 0 0.973109 7.974696 5.303978 35 1 0 -2.195470 8.928505 4.118931 36 1 0 -2.751165 7.051742 8.938623 37 1 0 -1.057101 6.792201 10.479413 38 1 0 0.584368 5.765835 12.003945 39 1 0 3.171328 4.937226 8.667595 40 1 0 1.505751 5.947135 7.133914 41 1 0 1.965753 8.735907 2.374022 42 1 0 0.400657 11.001990 -0.911400 43 1 0 -1.628459 11.578198 0.483457 44 1 0 -0.935172 11.038185 4.903917 45 1 0 -0.171146 10.053147 6.171763 46 1 0 -0.415884 6.478991 3.655734 47 1 0 -2.191670 6.465496 3.611389 48 1 0 -1.283263 7.386184 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828567 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455313 3.837413 5.507700 2.828132 0.000000 6 N 5.988015 5.140455 6.076779 3.061572 1.348124 7 N 7.641802 5.253103 5.409661 4.441864 2.188842 8 N 2.555499 5.214101 7.458250 2.799152 4.384673 9 N 9.343796 12.639382 13.277860 9.056306 10.180845 10 C 7.260720 5.786308 5.976516 4.017717 2.082138 11 C 6.583813 3.949157 5.078940 3.767637 1.345119 12 C 4.072382 2.987753 5.803289 2.416288 1.449873 13 C 4.022140 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882737 2.440653 3.840160 15 C 3.723338 3.831103 5.624386 2.928296 5.027531 16 C 1.734084 4.173855 7.184817 2.957708 4.272339 17 C 1.716941 6.253119 9.556354 5.014539 5.939674 18 C 2.539520 6.282456 8.831710 4.117571 5.355945 19 C 8.188670 11.525875 12.374268 8.027286 9.185975 20 C 3.984497 7.575438 9.555077 4.800185 6.068946 21 C 4.696626 8.645702 10.900878 6.118338 7.059400 22 C 6.071652 9.877668 11.715104 7.006948 7.970207 23 C 6.755329 10.156841 11.316822 6.807275 8.011810 24 C 6.293538 9.271099 10.029351 5.656171 7.156349 25 C 4.977572 7.949329 9.075321 4.518679 6.132646 26 C 5.240885 2.369222 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586556 28 C 7.575779 4.072179 1.343947 4.036336 4.584160 29 C 7.801992 3.615414 2.349650 4.947077 5.053620 30 C 6.869145 2.344334 3.607736 4.795158 4.628926 31 C 5.549270 1.353449 4.062862 3.679165 3.618183 32 H 8.066228 6.860418 6.598634 4.739456 3.123442 33 H 6.731422 3.329351 4.888985 4.256075 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209968 35 H 2.834518 2.249450 6.202283 3.358483 4.122527 36 H 2.452788 7.156278 10.634271 6.078240 6.865004 37 H 4.417689 8.637356 11.406964 6.613921 7.305817 38 H 6.771035 10.732349 12.757193 8.027441 8.819006 39 H 7.120633 9.728985 9.893075 5.845985 7.486412 40 H 4.918572 7.346048 8.077805 3.670203 5.633874 41 H 6.582425 4.511668 2.585862 2.263387 3.717825 42 H 8.834451 4.505964 2.589252 5.990066 6.015979 43 H 7.292114 2.556657 4.508675 5.761253 5.358829 44 H 4.094464 2.295685 6.139030 3.359589 2.079094 45 H 3.531343 3.836740 6.740425 2.705683 2.048228 46 H 4.207432 4.672383 5.544387 2.582668 5.136409 47 H 3.481131 4.401138 6.593585 3.918720 5.940849 48 H 4.619311 3.528040 4.881539 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442485 0.000000 9 N 9.225325 11.340947 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034284 0.000000 11 C 2.201634 1.320710 5.661411 11.375720 2.088905 12 C 2.435627 3.602626 3.348300 10.005557 3.475080 13 C 3.281256 4.363714 2.969711 10.016208 4.256173 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853222 3.164370 10.350661 6.722713 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098370 8.074279 2.308077 7.753210 7.415453 18 C 5.303471 7.402554 1.381215 6.860018 6.611380 19 C 8.298999 10.466050 6.487998 1.157935 9.189747 20 C 5.692440 7.917684 2.466478 5.385868 6.926893 21 C 6.610004 8.854417 3.731792 4.830899 7.808908 22 C 7.331595 9.585832 4.877074 3.508269 8.429492 23 C 7.242176 9.464718 5.082445 2.596090 8.247751 24 C 6.414591 8.593460 4.250726 3.508515 7.415236 25 C 5.583790 7.777423 2.869307 4.832063 6.710160 26 C 3.967588 4.256075 4.434071 11.371723 4.565322 27 C 4.310273 4.309771 5.216405 11.584448 4.639181 28 C 5.374064 4.839001 6.564867 12.913088 5.452577 29 C 6.066467 5.297372 7.223492 13.976977 6.131347 30 C 5.828441 5.249864 6.683814 13.809037 6.074945 31 C 4.846292 4.746972 5.348140 12.568736 5.339814 32 H 2.099642 2.152052 6.401888 9.771638 1.080743 33 H 3.229944 2.150831 6.134025 12.303699 3.150048 34 H 3.215919 4.977424 1.977853 8.181078 4.339049 35 H 5.108565 6.101119 3.321217 10.943591 6.142780 36 H 6.974728 8.973156 3.350915 7.706358 8.280823 37 H 6.980369 9.174019 4.069000 5.637113 8.203849 38 H 8.165854 10.403351 5.836392 3.487674 9.236050 39 H 6.666076 8.739876 4.893266 3.488172 7.545992 40 H 5.160566 7.247192 2.520737 5.647836 6.257429 41 H 4.110043 4.392323 4.984848 10.808161 4.448946 42 H 7.002942 6.004034 8.298576 14.987226 6.939118 43 H 6.625231 5.927511 7.431458 14.701560 6.848195 44 H 3.264339 3.970948 4.034995 10.905917 4.128838 45 H 2.521806 4.196689 2.733853 9.136869 3.756414 46 H 5.583597 6.871994 2.968306 9.612867 6.585092 47 H 6.623976 7.853687 3.464484 10.531316 7.699993 48 H 6.029572 6.830817 4.169376 11.308683 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956867 2.518774 1.506667 2.483359 17 C 7.216322 4.762551 4.810556 3.914175 4.677911 18 C 6.681230 4.355771 4.268530 3.669721 4.344233 19 C 10.415500 8.933361 8.936732 8.922448 9.254766 20 C 7.408749 5.334216 5.287057 4.936520 5.475378 21 C 8.397889 6.367194 6.524125 6.143332 6.765163 22 C 9.284914 7.447078 7.593971 7.342797 7.879498 23 C 9.286145 7.636802 7.628244 7.536890 7.918275 24 C 8.403514 6.804594 6.607669 6.599924 6.859340 25 C 7.418961 5.607451 5.350694 5.237018 5.548701 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593372 3.568862 2.536984 3.623738 3.675332 28 C 4.221543 4.698874 3.806982 4.768852 4.683666 29 C 4.521237 5.054502 4.348131 5.121317 5.137273 30 C 4.213673 4.367949 3.843129 4.414486 4.679720 31 C 3.557995 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538034 4.810386 5.840133 34 H 4.350118 2.645669 1.931017 2.509189 3.071334 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138754 5.719084 5.868505 4.950108 5.679101 37 H 8.633187 6.514452 6.807177 6.304190 7.042457 38 H 10.123796 8.306772 8.554071 8.274225 8.860566 39 H 8.658528 7.269077 6.956822 7.080161 7.202002 40 H 6.865661 5.127007 4.638790 4.612711 4.771565 41 H 3.907222 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099528 5.431068 6.173096 6.106332 43 H 4.866551 5.044453 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758706 10.319310 6.777349 27 C 4.886683 7.252463 6.585221 10.595948 7.417492 28 C 6.136732 8.537698 7.935275 11.943187 8.798842 29 C 6.574811 8.974352 8.560526 12.967555 9.573613 30 C 5.854530 8.179448 7.946960 12.750074 9.092423 31 C 4.506643 6.814086 6.585689 11.490382 7.752084 32 H 6.803344 8.041404 7.146010 9.020385 7.254923 33 H 5.688016 7.593432 7.199362 11.312032 8.078412 34 H 2.488811 4.244435 3.228607 7.126990 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336995 9.863351 6.983874 42 H 7.639942 10.041094 9.638631 13.992611 10.647016 43 H 6.488369 8.720212 8.631104 13.624535 9.850647 44 H 3.342808 5.069543 4.941394 9.816875 6.063091 45 H 2.571803 3.923434 3.505988 8.053152 4.429678 46 H 2.756897 4.791143 4.174000 8.553697 5.068461 47 H 2.695053 4.494731 4.395785 9.426815 5.581140 48 H 3.437681 5.711746 5.399110 10.229147 6.520896 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038159 9.086512 9.048287 7.955109 6.740180 27 C 8.738876 9.656879 9.422246 8.215531 7.123206 28 C 10.120788 11.042758 10.790441 9.565370 8.493533 29 C 10.854714 11.875762 11.752167 10.585386 9.433409 30 C 10.305482 11.423930 11.461636 10.391005 9.153368 31 C 8.942551 10.082159 10.175556 9.153896 7.886950 32 H 8.055108 8.510762 8.220223 7.432508 6.915447 33 H 9.090208 10.064952 10.129839 9.235387 8.168684 34 H 5.154725 6.041338 5.872643 4.756464 3.573453 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924834 4.245394 5.261212 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761528 7.499742 6.508676 42 H 11.934006 12.945452 12.795727 11.609570 10.477826 43 H 11.013546 12.184051 12.307450 11.285938 10.016279 44 H 7.009727 8.170517 8.489868 7.732978 6.498099 45 H 5.365025 6.456336 6.741794 6.029333 4.846853 46 H 6.425253 7.410912 7.280186 6.125129 4.893745 47 H 6.780482 7.934145 8.075832 7.110688 5.798439 48 H 7.825595 8.926424 8.915797 7.805229 6.523416 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462895 6.244196 7.014378 7.069422 33 H 3.045278 3.540231 3.908253 3.884759 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287355 8.326456 9.605251 10.008533 9.167159 37 H 8.326588 9.166108 10.530094 11.147942 10.474989 38 H 10.060465 10.675846 12.061965 12.863584 12.365141 39 H 8.191654 8.269834 9.571520 10.685954 10.631864 40 H 5.930663 6.197879 7.548666 8.540468 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347399 3.694105 4.800146 5.516440 5.289834 47 H 4.007579 4.730946 5.656623 5.990079 5.435396 48 H 2.667838 3.178191 3.938666 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967830 4.926361 0.000000 35 H 2.796749 7.125200 4.719858 3.514823 0.000000 36 H 7.805881 8.862606 8.517770 5.285141 5.201968 37 H 9.093475 8.520062 9.255175 5.683764 6.805543 38 H 11.009753 9.279361 10.905208 7.065391 8.938872 39 H 9.467438 7.467860 9.521413 5.037094 8.088459 40 H 7.143385 6.521201 7.581849 2.782692 5.628297 41 H 3.371846 5.124632 4.129529 3.185816 4.516368 42 H 3.388286 7.772681 4.646774 6.937084 6.028552 43 H 2.134558 7.862615 3.941954 6.556737 4.534208 44 H 2.799892 5.165123 2.693943 3.631329 2.579788 45 H 4.099204 4.604732 3.798467 2.526327 3.094645 46 H 4.288396 7.320204 6.177634 2.623575 3.062939 47 H 4.442000 8.546111 6.759281 3.893375 2.514761 48 H 3.111584 7.776573 5.647250 3.725136 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866397 10.171773 7.449325 5.535830 42 H 11.070745 12.231026 13.937619 11.671123 9.565556 43 H 9.656041 11.097358 13.092052 11.581044 9.260708 44 H 5.955537 7.009237 8.973131 8.261375 6.070402 45 H 4.829125 5.474900 7.277788 6.601058 4.538397 46 H 5.804352 6.860893 8.438112 6.353257 4.009150 47 H 5.388519 6.968768 8.867407 7.527455 5.133011 48 H 6.710713 8.105401 9.918122 8.070715 5.680595 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506965 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522592 6.479427 6.126630 4.755405 4.377773 47 H 4.895917 6.910539 6.020040 4.915170 4.848636 48 H 3.518306 5.183453 4.621832 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902968909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000018 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1444 956. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000002986 -0.000001256 2 9 -0.000000997 -0.000001300 -0.000000241 3 9 0.000001039 0.000002847 0.000000876 4 8 0.000000386 0.000000818 0.000000258 5 7 -0.000001917 0.000000809 0.000000801 6 7 -0.000002102 0.000001373 0.000001085 7 7 -0.000002930 0.000002232 0.000001531 8 7 0.000000642 -0.000000789 -0.000000502 9 7 0.000001323 0.000001284 0.000000186 10 6 -0.000002549 0.000002125 0.000001766 11 6 -0.000002633 0.000001157 0.000001288 12 6 -0.000001422 -0.000000223 0.000000289 13 6 -0.000000029 -0.000000036 0.000000017 14 6 0.000000519 -0.000001057 -0.000000599 15 6 0.000001828 -0.000000889 -0.000000876 16 6 0.000000428 -0.000001532 -0.000000770 17 6 0.000000172 -0.000002667 -0.000001124 18 6 0.000000449 -0.000001506 -0.000000717 19 6 0.000001156 0.000000731 0.000000014 20 6 0.000000602 -0.000000917 -0.000000560 21 6 0.000000199 -0.000001389 -0.000000638 22 6 0.000000358 -0.000000832 -0.000000407 23 6 0.000000941 0.000000242 -0.000000183 24 6 0.000001392 0.000000714 -0.000000159 25 6 0.000001174 0.000000141 -0.000000276 26 6 -0.000000069 0.000000419 0.000000164 27 6 0.000000431 0.000001458 0.000000503 28 6 0.000000527 0.000001827 0.000000586 29 6 0.000000025 0.000001185 0.000000483 30 6 -0.000000445 0.000000096 0.000000190 31 6 -0.000000367 -0.000000332 -0.000000038 32 1 -0.000002760 0.000002919 0.000001963 33 1 -0.000002536 0.000000797 0.000001091 34 1 0.000000515 0.000000571 0.000000050 35 1 0.000000116 -0.000001752 -0.000000744 36 1 0.000000030 -0.000003280 -0.000001349 37 1 -0.000000255 -0.000002233 -0.000000848 38 1 0.000000067 -0.000001241 -0.000000532 39 1 0.000001835 0.000001558 0.000000137 40 1 0.000001517 0.000000551 -0.000000183 41 1 0.000000853 0.000001990 0.000000578 42 1 0.000000121 0.000001485 0.000000574 43 1 -0.000000798 -0.000000461 0.000000038 44 1 -0.000001827 -0.000000916 0.000000160 45 1 -0.000001487 -0.000000565 0.000000155 46 1 0.000002245 -0.000000199 -0.000000704 47 1 0.000002276 -0.000001615 -0.000001296 48 1 0.000001926 -0.000000611 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 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 27 33 Trust test= 0.00D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00215 0.00275 0.00369 0.00645 Eigenvalues --- 0.00808 0.00993 0.01122 0.01371 0.01641 Eigenvalues --- 0.01743 0.01796 0.01858 0.02062 0.02101 Eigenvalues --- 0.02147 0.02155 0.02179 0.02196 0.02205 Eigenvalues --- 0.02210 0.02215 0.02225 0.02233 0.02242 Eigenvalues --- 0.02253 0.02267 0.02270 0.02291 0.02413 Eigenvalues --- 0.02423 0.02492 0.03108 0.03832 0.04499 Eigenvalues --- 0.04874 0.04938 0.05156 0.05492 0.05562 Eigenvalues --- 0.05662 0.05932 0.06749 0.06941 0.07402 Eigenvalues --- 0.07801 0.08500 0.08722 0.09429 0.12694 Eigenvalues --- 0.14916 0.15552 0.15728 0.15971 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16018 0.16049 0.16242 0.17187 0.17797 Eigenvalues --- 0.19005 0.20000 0.21239 0.21994 0.22063 Eigenvalues --- 0.22679 0.22929 0.23135 0.23587 0.23923 Eigenvalues --- 0.24603 0.24720 0.24819 0.24868 0.24981 Eigenvalues --- 0.25100 0.25142 0.25711 0.25923 0.26825 Eigenvalues --- 0.27899 0.29380 0.30345 0.30474 0.31094 Eigenvalues --- 0.33233 0.33874 0.34382 0.34576 0.34582 Eigenvalues --- 0.34709 0.34771 0.34948 0.35398 0.35463 Eigenvalues --- 0.35493 0.35509 0.35545 0.35580 0.35593 Eigenvalues --- 0.35674 0.35791 0.36104 0.36238 0.37640 Eigenvalues --- 0.38971 0.39523 0.40096 0.42043 0.42559 Eigenvalues --- 0.42999 0.43923 0.45824 0.45972 0.46520 Eigenvalues --- 0.46761 0.47006 0.47339 0.47383 0.47597 Eigenvalues --- 0.48051 0.49549 0.49984 0.50707 0.52229 Eigenvalues --- 0.52992 0.53584 0.54135 0.56108 0.60175 Eigenvalues --- 0.64803 0.68247 1.30163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.42234524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31174912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11165 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10943 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08177 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 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3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.834059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947738 6.665187 2 9 0 -2.011072 10.803310 2.889648 3 9 0 2.350927 9.528717 -0.056994 4 8 0 1.107012 8.410669 4.442755 5 7 0 1.133998 11.171092 5.057341 6 7 0 2.183015 10.901905 5.860174 7 7 0 2.700876 12.556634 4.412209 8 7 0 -0.483143 7.355935 6.490724 9 7 0 3.712784 4.224592 12.039010 10 6 0 3.095358 11.756894 5.438400 11 6 0 1.461320 12.153716 4.199054 12 6 0 -0.086771 10.393059 5.138072 13 6 0 -0.044951 9.172861 4.182937 14 6 0 -1.330287 8.308126 4.366286 15 6 0 -1.303743 7.079559 3.447106 16 6 0 -1.463350 7.860985 5.798908 17 6 0 -2.194690 7.256061 8.035991 18 6 0 -0.876031 7.013122 7.769736 19 6 0 2.938101 4.697916 11.320230 20 6 0 0.107439 6.424286 8.696797 21 6 0 -0.142982 6.371807 10.074292 22 6 0 0.779628 5.803532 10.938331 23 6 0 1.975749 5.285446 10.427495 24 6 0 2.242343 5.339935 9.055139 25 6 0 1.310093 5.907304 8.199168 26 6 0 0.061345 9.664373 2.744316 27 6 0 1.175568 9.352833 1.966131 28 6 0 1.266262 9.841994 0.672084 29 6 0 0.287221 10.640567 0.103507 30 6 0 -0.829282 10.957397 0.870853 31 6 0 -0.919817 10.467461 2.162880 32 1 0 4.075982 11.809819 5.889599 33 1 0 0.773170 12.537926 3.458442 34 1 0 0.973109 7.974661 5.303959 35 1 0 -2.195470 8.928500 4.118923 36 1 0 -2.751194 7.051622 8.938572 37 1 0 -1.057047 6.792355 10.479406 38 1 0 0.584435 5.766044 12.003966 39 1 0 3.171278 4.937129 8.667600 40 1 0 1.505688 5.946983 7.133895 41 1 0 1.965745 8.735898 2.374005 42 1 0 0.400665 11.002061 -0.911370 43 1 0 -1.628443 11.578262 0.483503 44 1 0 -0.935162 11.038151 4.903952 45 1 0 -0.171128 10.053091 6.171776 46 1 0 -0.415902 6.478981 3.655687 47 1 0 -2.191688 6.465499 3.611341 48 1 0 -1.283274 7.386200 2.398937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828585 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660350 4.226029 4.800531 0.000000 5 N 5.455358 3.837398 5.507697 2.828141 0.000000 6 N 5.988077 5.140439 6.076736 3.061555 1.348124 7 N 7.641846 5.253074 5.409669 4.441887 2.188841 8 N 2.555500 5.214088 7.458253 2.799149 4.384650 9 N 9.343793 12.639339 13.277866 9.056290 10.180752 10 C 7.260778 5.786284 5.976479 4.017717 2.082139 11 C 6.583848 3.949133 5.078973 3.767668 1.345119 12 C 4.072422 2.987750 5.803290 2.416290 1.449872 13 C 4.022157 2.862969 4.883020 1.405511 2.479401 14 C 2.842661 2.978233 5.882736 2.440653 3.840160 15 C 3.723312 3.831109 5.624385 2.928295 5.027532 16 C 1.734084 4.173856 7.184819 2.957713 4.272347 17 C 1.716941 6.253122 9.556359 5.014549 5.939696 18 C 2.539519 6.282444 8.831715 4.117572 5.355933 19 C 8.188668 11.525835 12.374273 8.027271 9.185890 20 C 3.984496 7.575416 9.555082 4.800181 6.068908 21 C 4.696627 8.645640 10.900854 6.118305 7.059293 22 C 6.071653 9.877606 11.715083 7.006915 7.970090 23 C 6.755326 10.156806 11.316829 6.807263 8.011737 24 C 6.293533 9.271100 10.029389 5.656189 7.156341 25 C 4.977567 7.949341 9.075361 4.518708 6.132663 26 C 5.240896 2.369222 3.620487 2.355820 2.961565 27 C 6.417440 3.620973 2.346367 2.650668 3.586554 28 C 7.575785 4.072179 1.343947 4.036336 4.584154 29 C 7.801999 3.615414 2.349650 4.947077 5.053608 30 C 6.869155 2.344334 3.607735 4.795158 4.628910 31 C 5.549283 1.353449 4.062861 3.679165 3.618170 32 H 8.066293 6.860393 6.598576 4.739447 3.123443 33 H 6.731443 3.329328 4.889064 4.256121 2.134223 34 H 4.164968 4.768175 5.749199 0.974528 3.209965 35 H 2.834523 2.249452 6.202280 3.358482 4.122524 36 H 2.452791 7.156286 10.634277 6.078251 6.865035 37 H 4.417692 8.637266 11.406914 6.613868 7.305669 38 H 6.771038 10.732265 12.757153 8.027393 8.818853 39 H 7.120628 9.729007 9.893139 5.846024 7.486440 40 H 4.918564 7.346097 8.077879 3.670276 5.633963 41 H 6.582430 4.511668 2.585863 2.263387 3.717830 42 H 8.834457 4.505964 2.589251 5.990066 6.015966 43 H 7.292124 2.556656 4.508675 5.761253 5.358811 44 H 4.094497 2.295681 6.139035 3.359589 2.079093 45 H 3.531396 3.836742 6.740423 2.705681 2.048230 46 H 4.207406 4.672388 5.544388 2.582666 5.136412 47 H 3.481091 4.401144 6.593583 3.918719 5.940851 48 H 4.619290 3.528049 4.881536 3.307597 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481060 6.442474 0.000000 9 N 9.225222 11.340854 7.628538 0.000000 10 C 1.319571 1.359510 5.769011 10.034184 0.000000 11 C 2.201634 1.320710 5.661395 11.375632 2.088905 12 C 2.435628 3.602625 3.348269 10.005476 3.475081 13 C 3.281242 4.363720 2.969699 10.016178 4.256167 14 C 4.615482 5.856808 2.477410 10.048807 5.712246 15 C 5.708827 6.853229 3.164392 10.350710 6.722708 16 C 4.748360 6.427506 1.301726 8.885640 6.007486 17 C 6.098414 8.074306 2.308077 7.753207 7.415496 18 C 5.303473 7.402552 1.381215 6.860016 6.611386 19 C 8.298907 10.465967 6.487997 1.157935 9.189658 20 C 5.692409 7.917658 2.466479 5.385866 6.926870 21 C 6.609905 8.854309 3.731780 4.830899 7.808809 22 C 7.331479 9.585711 4.877064 3.508269 8.429375 23 C 7.242099 9.464652 5.082444 2.596090 8.247680 24 C 6.414580 8.593474 4.250735 3.508515 7.415241 25 C 5.583810 7.777463 2.869322 4.832063 6.710195 26 C 3.967561 4.256073 4.434064 11.371700 4.565300 27 C 4.310238 4.309780 5.216404 11.584439 4.639155 28 C 5.374023 4.839000 6.564867 12.913082 5.452541 29 C 6.066428 5.297353 7.223490 13.976962 6.131305 30 C 5.828407 5.249835 6.683808 13.809010 6.074906 31 C 4.846265 4.746950 5.348131 12.568705 5.339784 32 H 2.099642 2.152053 6.401879 9.771532 1.080743 33 H 3.229944 2.150830 6.134010 12.303617 3.150047 34 H 3.215899 4.977436 1.977852 8.181061 4.339044 35 H 5.108562 6.101112 3.321214 10.943583 6.142775 36 H 6.974785 8.973192 3.350914 7.706350 8.280879 37 H 6.980237 9.173863 4.068977 5.637114 8.203709 38 H 8.165703 10.403182 5.836378 3.487674 9.235890 39 H 6.666099 8.739937 4.893282 3.488172 7.546038 40 H 5.160658 7.247312 2.520766 5.647837 6.257541 41 H 4.110008 4.392347 4.984849 10.808161 4.448928 42 H 7.002900 6.004011 8.298574 14.987213 6.939072 43 H 6.625199 5.927473 7.431451 14.701528 6.848153 44 H 3.264346 3.970941 4.034958 10.905827 4.128840 45 H 2.521819 4.196690 2.733813 9.136773 3.756423 46 H 5.583582 6.872008 2.968333 9.612930 6.585088 47 H 6.623970 7.853693 3.464512 10.531385 7.699991 48 H 6.029553 6.830820 4.169394 11.308730 6.893020 11 12 13 14 15 11 C 0.000000 12 C 2.525520 0.000000 13 C 3.339852 1.550134 0.000000 14 C 4.754955 2.547338 1.559958 0.000000 15 C 5.827355 3.914035 2.551062 1.534592 0.000000 16 C 5.435142 2.956869 2.518776 1.506668 2.483359 17 C 7.216336 4.762563 4.810563 3.914175 4.677905 18 C 6.681219 4.355750 4.268523 3.669722 4.344247 19 C 10.415420 8.933285 8.936704 8.922449 9.254812 20 C 7.408715 5.334173 5.287043 4.936521 5.475406 21 C 8.397778 6.367095 6.524077 6.143319 6.765196 22 C 9.284794 7.446974 7.593922 7.342787 7.879538 23 C 9.286078 7.636733 7.628219 7.536891 7.918316 24 C 8.403521 6.804576 6.607676 6.599938 6.859376 25 C 7.418992 5.607454 5.350712 5.237036 5.548731 26 C 3.205155 2.506589 1.523980 2.531172 3.006434 27 C 3.593403 3.568863 2.536984 3.623736 3.675330 28 C 4.221566 4.698874 3.806982 4.768851 4.683666 29 C 4.521242 5.054500 4.348132 5.121318 5.137276 30 C 4.213663 4.367947 3.843130 4.414487 4.679725 31 C 3.557987 3.090513 2.553822 3.112267 3.643421 32 H 3.132517 4.460999 5.181538 6.618918 7.568525 33 H 1.081515 2.856765 3.538061 4.810396 5.840160 34 H 4.350134 2.645660 1.931015 2.509195 3.071345 35 H 4.876531 2.762283 2.165304 1.092975 2.159884 36 H 8.138775 5.719104 5.868515 4.950109 5.679092 37 H 8.633028 6.514319 6.807104 6.304162 7.042484 38 H 10.123632 8.306641 8.554006 8.274207 8.860608 39 H 8.658579 7.269088 6.956850 7.080185 7.202040 40 H 6.865769 5.127068 4.638849 4.612744 4.771587 41 H 3.907266 3.820873 2.739721 3.875047 3.818973 42 H 5.344879 6.099526 5.431069 6.173097 6.106336 43 H 4.866529 5.044449 4.688199 5.085144 5.396916 44 H 2.735780 1.091203 2.188983 2.810381 4.234230 45 H 3.311969 1.091438 2.178579 2.765564 4.189097 46 H 6.001819 4.198309 2.769943 2.164907 1.091999 47 H 6.785697 4.710341 3.502143 2.169615 1.092012 48 H 5.788128 4.239774 2.812163 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367030 0.000000 19 C 7.737104 6.608773 5.702087 0.000000 20 C 3.595726 2.535412 1.474240 4.227931 0.000000 21 C 4.715923 3.024249 2.501924 3.721202 1.401056 22 C 5.973084 4.402271 3.774163 2.455044 2.421084 23 C 6.315427 5.195689 4.263941 1.438155 2.789777 24 C 5.539936 4.939379 3.765113 2.454976 2.421165 25 C 4.155732 3.758893 2.487245 3.722104 1.400458 26 C 3.861015 6.236304 5.758703 10.319289 6.777339 27 C 4.886684 7.252468 6.585222 10.595940 7.417490 28 C 6.136734 8.537702 7.935276 11.943182 8.798842 29 C 6.574813 8.974356 8.560525 12.967542 9.573609 30 C 5.854532 8.179451 7.946954 12.750050 9.092412 31 C 4.506645 6.814090 6.585682 11.490354 7.752070 32 H 6.803361 8.041457 7.146023 9.020293 7.254907 33 H 5.688021 7.593434 7.199345 11.311958 8.078376 34 H 2.488820 4.244447 3.228611 7.126975 3.829412 35 H 2.120834 4.259163 4.328744 9.803582 5.703631 36 H 3.488711 1.079882 2.209954 6.601539 2.936629 37 H 4.818103 2.734874 2.724668 4.588558 2.160832 38 H 6.861847 5.068384 4.649394 2.673600 3.405609 39 H 6.185314 5.879626 4.636445 2.673582 3.405819 40 H 3.776344 4.027438 2.685802 4.597540 2.150716 41 H 4.924847 7.180335 6.336999 9.863352 6.983878 42 H 7.639944 10.041097 9.638630 13.992600 10.647013 43 H 6.488369 8.720214 8.631096 13.624505 9.850632 44 H 3.342800 5.069544 4.941364 9.816791 6.063039 45 H 2.571809 3.923452 3.505963 8.053061 4.429624 46 H 2.756896 4.791138 4.174018 8.553757 5.068498 47 H 2.695052 4.494721 4.395804 9.426880 5.581178 48 H 3.437681 5.711742 5.399122 10.229191 6.520921 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038115 9.086469 9.048270 7.955124 6.740204 27 C 8.738843 9.656847 9.422240 8.215558 7.123239 28 C 10.120755 11.042727 10.790437 9.565400 8.493568 29 C 10.854674 11.875723 11.752156 10.585410 9.433439 30 C 10.305432 11.423880 11.461616 10.391020 9.153391 31 C 8.942499 10.082107 10.175531 9.153907 7.886971 32 H 8.055016 8.510649 8.220153 7.432515 6.915485 33 H 9.090095 10.064832 10.129776 9.235397 8.168716 34 H 5.154695 6.041307 5.872630 4.756478 3.573480 35 H 6.798221 8.069756 8.394581 7.545741 6.169684 36 H 2.924856 4.245406 5.261204 5.280045 4.283718 37 H 1.084662 2.135827 3.386934 3.876085 3.403844 38 H 2.149354 1.084012 2.156847 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875755 3.392106 2.145308 1.083807 41 H 8.326468 9.129804 8.761530 7.499774 6.508713 42 H 11.933967 12.945413 12.795719 11.609597 10.477858 43 H 11.013492 12.183996 12.307425 11.285949 10.016299 44 H 7.009617 8.170403 8.489791 7.732953 6.498093 45 H 5.364912 6.456218 6.741711 6.029301 4.846844 46 H 6.425299 7.410967 7.280240 6.125175 4.893781 47 H 6.780539 7.934211 8.075890 7.110729 5.798466 48 H 7.825621 8.926458 8.915837 7.805268 6.523448 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382213 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532906 5.462855 6.244143 7.014322 7.069374 33 H 3.045320 3.540301 3.908322 3.884804 3.429510 34 H 3.199721 3.616828 5.002713 5.884063 5.638950 35 H 2.743040 4.022247 4.969785 5.021802 4.066061 36 H 7.287363 8.326462 9.605257 10.008540 9.167165 37 H 8.326518 9.166050 10.530035 11.147873 10.474910 38 H 10.060403 10.675796 12.061915 12.863523 12.365069 39 H 8.191692 8.269885 9.571576 10.686004 10.631904 40 H 5.930727 6.197950 7.548737 8.540536 8.353564 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746692 3.990774 4.917903 4.969564 4.035296 45 H 3.457257 4.471175 5.688344 6.113845 5.417630 46 H 3.347400 3.694104 4.800148 5.516445 5.289839 47 H 4.007579 4.730944 5.656622 5.990082 5.435400 48 H 2.667839 3.178187 3.938665 4.280930 3.910831 31 32 33 34 35 31 C 0.000000 32 H 6.375607 0.000000 33 H 2.971786 4.165240 0.000000 34 H 4.434365 4.967820 4.926387 0.000000 35 H 2.796748 7.125195 4.719853 3.514827 0.000000 36 H 7.805889 8.862675 8.517775 5.285153 5.201972 37 H 9.093395 8.519933 9.255010 5.683716 6.805503 38 H 11.009680 9.279202 10.905043 7.065348 8.938842 39 H 9.467472 7.467908 9.521469 5.037126 8.088480 40 H 7.143443 6.521313 7.581956 2.782765 5.628327 41 H 3.371846 5.124596 4.129607 3.185818 4.516364 42 H 3.388285 7.772618 4.646815 6.937085 6.028550 43 H 2.134558 7.862566 3.941949 6.556737 4.534208 44 H 2.799893 5.165127 2.693923 3.631319 2.579781 45 H 4.099205 4.604743 3.798457 2.526313 3.094652 46 H 4.288400 7.320193 6.177670 2.623587 3.062939 47 H 4.442003 8.546104 6.759299 3.893387 2.514762 48 H 3.111590 7.776552 5.647282 3.725145 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304675 0.000000 38 H 4.709116 2.464155 0.000000 39 H 6.294457 4.960165 4.302347 0.000000 40 H 4.753749 4.298221 4.959741 2.479163 0.000000 41 H 8.257108 8.866349 10.171735 7.449382 5.535905 42 H 11.070751 12.230957 13.937558 11.671177 9.565624 43 H 9.656046 11.097273 13.091973 11.581080 9.260766 44 H 5.955547 7.009089 8.972986 8.261379 6.070452 45 H 4.829153 5.474754 7.277643 6.601053 4.538448 46 H 5.804342 6.860934 8.438170 6.353302 4.009172 47 H 5.388504 6.968828 8.867483 7.527489 5.133014 48 H 6.710705 8.105419 9.918157 8.070758 5.680624 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485115 5.966884 4.506964 0.000000 45 H 4.552393 7.169270 6.066824 1.778052 0.000000 46 H 3.522588 6.479432 6.126636 4.755400 4.377771 47 H 4.895913 6.910543 6.020047 4.915165 4.848640 48 H 3.518299 5.183457 4.621841 4.442188 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722484 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8910418219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000140 -0.000010 -0.000003 Rot= 1.000000 -0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000002859 -0.000001045 2 9 -0.000000874 -0.000001411 -0.000000397 3 9 0.000001028 0.000002851 0.000000916 4 8 0.000000257 0.000000898 0.000000076 5 7 -0.000001718 0.000000552 0.000000987 6 7 -0.000002207 0.000001495 0.000001260 7 7 -0.000002650 0.000002300 0.000001696 8 7 0.000000813 -0.000001007 -0.000000708 9 7 0.000001401 0.000001152 0.000000258 10 6 -0.000002992 0.000002114 0.000001505 11 6 -0.000002137 0.000001299 0.000000985 12 6 -0.000001612 -0.000000090 0.000000490 13 6 0.000000086 -0.000000035 -0.000000184 14 6 0.000000024 -0.000001601 -0.000000772 15 6 0.000002049 -0.000000780 -0.000000917 16 6 0.000000650 -0.000001204 -0.000000830 17 6 0.000000127 -0.000002452 -0.000001077 18 6 0.000000409 -0.000001521 -0.000000661 19 6 0.000001028 0.000000825 -0.000000087 20 6 0.000000716 -0.000000970 -0.000000601 21 6 0.000000116 -0.000001277 -0.000000667 22 6 0.000000245 -0.000000955 -0.000000291 23 6 0.000001067 0.000000192 -0.000000259 24 6 0.000001729 0.000000682 0.000000030 25 6 0.000000881 0.000000343 -0.000000331 26 6 0.000000112 0.000000411 0.000000317 27 6 0.000000377 0.000001653 0.000000361 28 6 0.000000689 0.000001718 0.000000691 29 6 0.000000017 0.000001055 0.000000528 30 6 -0.000000566 0.000000180 -0.000000045 31 6 -0.000000611 -0.000000283 0.000000481 32 1 -0.000002931 0.000002929 0.000001958 33 1 -0.000002749 0.000000740 0.000000947 34 1 0.000000545 0.000000517 0.000000234 35 1 0.000000188 -0.000001832 -0.000000717 36 1 -0.000000005 -0.000003285 -0.000001401 37 1 -0.000000269 -0.000002371 -0.000000889 38 1 0.000000019 -0.000001340 -0.000000546 39 1 0.000001818 0.000001618 0.000000124 40 1 0.000001548 0.000000631 -0.000000187 41 1 0.000000905 0.000001982 0.000000575 42 1 0.000000103 0.000001505 0.000000508 43 1 -0.000000814 -0.000000453 -0.000000016 44 1 -0.000001681 -0.000000893 0.000000203 45 1 -0.000001481 -0.000000616 0.000000194 46 1 0.000002193 -0.000000254 -0.000000717 47 1 0.000002264 -0.000001580 -0.000001274 48 1 0.000001896 -0.000000573 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000122 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 27 34 DE= 1.50D-10 DEPred=-4.83D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00258 0.00330 0.00353 0.00665 Eigenvalues --- 0.00751 0.00986 0.01074 0.01405 0.01654 Eigenvalues --- 0.01766 0.01794 0.01860 0.02039 0.02101 Eigenvalues --- 0.02148 0.02157 0.02186 0.02194 0.02206 Eigenvalues --- 0.02210 0.02214 0.02225 0.02234 0.02244 Eigenvalues --- 0.02264 0.02266 0.02280 0.02291 0.02416 Eigenvalues --- 0.02484 0.02506 0.03120 0.03845 0.04507 Eigenvalues --- 0.04888 0.04963 0.05162 0.05487 0.05569 Eigenvalues --- 0.05663 0.05930 0.06730 0.06933 0.07644 Eigenvalues --- 0.07851 0.08501 0.08724 0.09434 0.12629 Eigenvalues --- 0.14556 0.15547 0.15730 0.15966 0.15988 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16018 0.16062 0.16251 0.17113 0.17811 Eigenvalues --- 0.19006 0.19996 0.21247 0.21989 0.22059 Eigenvalues --- 0.22619 0.22933 0.23118 0.23631 0.23918 Eigenvalues --- 0.24582 0.24727 0.24812 0.24875 0.25004 Eigenvalues --- 0.25107 0.25160 0.25643 0.25921 0.27002 Eigenvalues --- 0.27998 0.29373 0.30375 0.30453 0.31170 Eigenvalues --- 0.33263 0.33974 0.34464 0.34576 0.34609 Eigenvalues --- 0.34709 0.34790 0.34948 0.35399 0.35474 Eigenvalues --- 0.35493 0.35512 0.35545 0.35581 0.35604 Eigenvalues --- 0.35686 0.35787 0.36111 0.36299 0.37817 Eigenvalues --- 0.38956 0.39574 0.40236 0.42121 0.42557 Eigenvalues --- 0.43031 0.43923 0.45802 0.45900 0.46475 Eigenvalues --- 0.46576 0.47002 0.47340 0.47461 0.47582 Eigenvalues --- 0.48065 0.49661 0.50155 0.50913 0.52330 Eigenvalues --- 0.52917 0.53590 0.54156 0.56108 0.60187 Eigenvalues --- 0.64776 0.68205 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.68721668D-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: 0.37844 0.62156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.239368D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947781 6.665210 2 9 0 -2.011080 10.803304 2.889632 3 9 0 2.350921 9.528691 -0.056997 4 8 0 1.107009 8.410687 4.442763 5 7 0 1.134002 11.171105 5.057329 6 7 0 2.182998 10.901936 5.860195 7 7 0 2.700905 12.556615 4.412189 8 7 0 -0.483140 7.355954 6.490736 9 7 0 3.712776 4.224537 12.038990 10 6 0 3.095357 11.756904 5.438415 11 6 0 1.461352 12.153699 4.199018 12 6 0 -0.086774 10.393084 5.138060 13 6 0 -0.044955 9.172875 4.182938 14 6 0 -1.330289 8.308140 4.366297 15 6 0 -1.303746 7.079566 3.447128 16 6 0 -1.463346 7.861011 5.798924 17 6 0 -2.194681 7.256098 8.036011 18 6 0 -0.876026 7.013145 7.769751 19 6 0 2.938097 4.697875 11.320216 20 6 0 0.107442 6.424294 8.696805 21 6 0 -0.143013 6.371727 10.074291 22 6 0 0.779594 5.803436 10.938322 23 6 0 1.975748 5.285423 10.427488 24 6 0 2.242377 5.340001 9.055143 25 6 0 1.310129 5.907383 8.199179 26 6 0 0.061340 9.664373 2.744312 27 6 0 1.175564 9.352827 1.966130 28 6 0 1.266256 9.841973 0.672078 29 6 0 0.287211 10.640536 0.103492 30 6 0 -0.829292 10.957372 0.870835 31 6 0 -0.919824 10.467450 2.162868 32 1 0 4.075972 11.809837 5.889634 33 1 0 0.773221 12.537889 3.458378 34 1 0 0.973107 7.974684 5.303970 35 1 0 -2.195474 8.928511 4.118933 36 1 0 -2.751185 7.051669 8.938595 37 1 0 -1.057106 6.792214 10.479404 38 1 0 0.584372 5.765878 12.003949 39 1 0 3.171338 4.937251 8.667606 40 1 0 1.505751 5.947130 7.133914 41 1 0 1.965743 8.735899 2.374011 42 1 0 0.400653 11.002018 -0.911389 43 1 0 -1.628455 11.578229 0.483477 44 1 0 -0.935159 11.038179 4.903928 45 1 0 -0.171139 10.053127 6.171767 46 1 0 -0.415904 6.478990 3.655710 47 1 0 -2.191691 6.465507 3.611371 48 1 0 -1.283283 7.386199 2.398956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828584 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660345 4.226028 4.800530 0.000000 5 N 5.455347 3.837412 5.507699 2.828132 0.000000 6 N 5.988050 5.140454 6.076772 3.061566 1.348124 7 N 7.641837 5.253103 5.409661 4.441864 2.188842 8 N 2.555500 5.214094 7.458251 2.799148 4.384653 9 N 9.343795 12.639362 13.277862 9.056299 10.180790 10 C 7.260755 5.786307 5.976510 4.017713 2.082138 11 C 6.583847 3.949157 5.078944 3.767640 1.345119 12 C 4.072415 2.987752 5.803288 2.416289 1.449873 13 C 4.022154 2.862968 4.883020 1.405511 2.479400 14 C 2.842660 2.978231 5.882736 2.440653 3.840160 15 C 3.723317 3.831103 5.624385 2.928296 5.027530 16 C 1.734084 4.173857 7.184818 2.957709 4.272342 17 C 1.716941 6.253127 9.556357 5.014546 5.939694 18 C 2.539520 6.282453 8.831712 4.117572 5.355939 19 C 8.188670 11.525856 12.374269 8.027279 9.185925 20 C 3.984497 7.575429 9.555079 4.800184 6.068923 21 C 4.696626 8.645685 10.900877 6.118334 7.059369 22 C 6.071653 9.877649 11.715103 7.006943 7.970167 23 C 6.755328 10.156825 11.316824 6.807270 8.011766 24 C 6.293537 9.271090 10.029357 5.656167 7.156311 25 C 4.977571 7.949324 9.075328 4.518678 6.132619 26 C 5.240894 2.369221 3.620487 2.355820 2.961569 27 C 6.417438 3.620973 2.346366 2.650668 3.586555 28 C 7.575784 4.072179 1.343947 4.036336 4.584159 29 C 7.801998 3.615414 2.349650 4.947077 5.053619 30 C 6.869154 2.344334 3.607736 4.795158 4.628925 31 C 5.549282 1.353449 4.062862 3.679164 3.618182 32 H 8.066263 6.860417 6.598625 4.739451 3.123442 33 H 6.731454 3.329353 4.888996 4.256081 2.134222 34 H 4.164962 4.768174 5.749198 0.974528 3.209958 35 H 2.834521 2.249451 6.202283 3.358482 4.122527 36 H 2.452789 7.156289 10.634275 6.078248 6.865032 37 H 4.417689 8.637335 11.406959 6.613916 7.305789 38 H 6.771036 10.732325 12.757189 8.027434 8.818963 39 H 7.120632 9.728978 9.893084 5.845982 7.486372 40 H 4.918570 7.346051 8.077815 3.670205 5.633855 41 H 6.582429 4.511668 2.585862 2.263387 3.717825 42 H 8.834456 4.505964 2.589252 5.990065 6.015978 43 H 7.292125 2.556657 4.508675 5.761253 5.358828 44 H 4.094503 2.295683 6.139028 3.359589 2.079094 45 H 3.531381 3.836738 6.740425 2.705685 2.048229 46 H 4.207412 4.672382 5.544384 2.582667 5.136408 47 H 3.481098 4.401138 6.593584 3.918719 5.940849 48 H 4.619293 3.528038 4.881538 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481056 6.442467 0.000000 9 N 9.225258 11.340878 7.628539 0.000000 10 C 1.319571 1.359510 5.769002 10.034210 0.000000 11 C 2.201634 1.320710 5.661394 11.375662 2.088905 12 C 2.435627 3.602626 3.348282 10.005518 3.475080 13 C 3.281253 4.363714 2.969704 10.016194 4.256171 14 C 4.615484 5.856805 2.477410 10.048808 5.712246 15 C 5.708835 6.853221 3.164385 10.350690 6.722710 16 C 4.748348 6.427497 1.301726 8.885641 6.007473 17 C 6.098392 8.074301 2.308077 7.753210 7.415475 18 C 5.303464 7.402548 1.381215 6.860018 6.611374 19 C 8.298938 10.465987 6.487998 1.157935 9.189679 20 C 5.692413 7.917660 2.466479 5.385868 6.926866 21 C 6.609971 8.854383 3.731789 4.830899 7.808874 22 C 7.331550 9.585785 4.877072 3.508269 8.429444 23 C 7.242123 9.464666 5.082445 2.596090 8.247694 24 C 6.414541 8.593415 4.250729 3.508515 7.415184 25 C 5.583754 7.777393 2.869311 4.832063 6.710124 26 C 3.967584 4.256076 4.434067 11.371712 4.565319 27 C 4.310268 4.309771 5.216403 11.584443 4.639176 28 C 5.374058 4.839001 6.564866 12.913084 5.452572 29 C 6.066463 5.297372 7.223490 13.976969 6.131343 30 C 5.828437 5.249863 6.683811 13.809024 6.074941 31 C 4.846289 4.746971 5.348135 12.568721 5.339811 32 H 2.099642 2.152052 6.401866 9.771554 1.080743 33 H 3.229944 2.150831 6.134011 12.303646 3.150048 34 H 3.215903 4.977414 1.977851 8.181069 4.339034 35 H 5.108563 6.101120 3.321216 10.943587 6.142779 36 H 6.974760 8.973186 3.350915 7.706356 8.280855 37 H 6.980343 9.173989 4.068994 5.637113 8.203821 38 H 8.165807 10.403299 5.836389 3.487674 9.235999 39 H 6.666021 8.739828 4.893270 3.488173 7.545934 40 H 5.160536 7.247170 2.520744 5.647837 6.257399 41 H 4.110036 4.392324 4.984847 10.808161 4.448941 42 H 7.002937 6.004033 8.298574 14.987219 6.939114 43 H 6.625228 5.927510 7.431454 14.701545 6.848192 44 H 3.264340 3.970947 4.034980 10.905876 4.128838 45 H 2.521808 4.196690 2.733831 9.136825 3.756416 46 H 5.583592 6.871993 2.968326 9.612906 6.585087 47 H 6.623973 7.853687 3.464503 10.531355 7.699990 48 H 6.029568 6.830817 4.169389 11.308712 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754951 2.547339 1.559958 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518776 1.506668 2.483359 17 C 7.216341 4.762569 4.810564 3.914175 4.677903 18 C 6.681225 4.355766 4.268529 3.669722 4.344240 19 C 10.415447 8.933325 8.936719 8.922450 9.254793 20 C 7.408727 5.334198 5.287052 4.936521 5.475394 21 C 8.397857 6.367169 6.524115 6.143330 6.765177 22 C 9.284872 7.447046 7.593959 7.342796 7.879518 23 C 9.286100 7.636769 7.628232 7.536892 7.918299 24 C 8.403477 6.804567 6.607662 6.599929 6.859367 25 C 7.418936 5.607432 5.350690 5.237024 5.548725 26 C 3.205144 2.506589 1.523979 2.531173 3.006433 27 C 3.593376 3.568862 2.536984 3.623738 3.675330 28 C 4.221546 4.698874 3.806982 4.768852 4.683664 29 C 4.521240 5.054501 4.348131 5.121317 5.137271 30 C 4.213675 4.367948 3.843129 4.414486 4.679719 31 C 3.557997 3.090513 2.553822 3.112267 3.643416 32 H 3.132516 4.460998 5.181545 6.618919 7.568531 33 H 1.081515 2.856766 3.538039 4.810389 5.840138 34 H 4.350111 2.645663 1.931016 2.509194 3.071344 35 H 4.876538 2.762283 2.165304 1.092975 2.159884 36 H 8.138781 5.719108 5.868515 4.950108 5.679090 37 H 8.633157 6.514427 6.807164 6.304184 7.042465 38 H 10.123749 8.306738 8.554057 8.274222 8.860584 39 H 8.658490 7.269050 6.956816 7.080169 7.202033 40 H 6.865645 5.126995 4.638791 4.612721 4.771591 41 H 3.907227 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099527 5.431068 6.173096 6.106331 43 H 4.866551 5.044452 4.688199 5.085143 5.396910 44 H 2.735790 1.091202 2.188984 2.810389 4.234234 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001799 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715931 3.024242 2.501925 3.721202 1.401056 22 C 5.973090 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539931 4.939387 3.765114 2.454976 2.421166 25 C 4.155725 3.758902 2.487245 3.722104 1.400458 26 C 3.861015 6.236305 5.758706 10.319300 6.777345 27 C 4.886683 7.252467 6.585222 10.595944 7.417491 28 C 6.136733 8.537702 7.935276 11.943184 8.798842 29 C 6.574812 8.974356 8.560526 12.967548 9.573612 30 C 5.854531 8.179454 7.946959 12.750062 9.092418 31 C 4.506645 6.814092 6.585688 11.490369 7.752078 32 H 6.803344 8.041427 7.146004 9.020309 7.254895 33 H 5.688020 7.593450 7.199357 11.311985 8.078392 34 H 2.488815 4.244443 3.228610 7.126983 3.829414 35 H 2.120834 4.259162 4.328746 9.803586 5.703633 36 H 3.488710 1.079882 2.209955 6.601545 2.936633 37 H 4.818118 2.734856 2.724670 4.588557 2.160833 38 H 6.861856 5.068375 4.649395 2.673600 3.405609 39 H 6.185305 5.879636 4.636446 2.673582 3.405819 40 H 3.776331 4.027453 2.685803 4.597540 2.150716 41 H 4.924846 7.180333 6.336998 9.863351 6.983876 42 H 7.639942 10.041098 9.638631 13.992605 10.647015 43 H 6.488370 8.720218 8.631102 13.624521 9.850641 44 H 3.342812 5.069563 4.941390 9.816838 6.063074 45 H 2.571806 3.923455 3.505982 8.053111 4.429656 46 H 2.756897 4.791136 4.174011 8.553733 5.068483 47 H 2.695052 4.494717 4.395793 9.426851 5.581160 48 H 3.437681 5.711739 5.399117 10.229175 6.520911 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038150 9.086502 9.048279 7.955105 6.740179 27 C 8.738871 9.656873 9.422243 8.215532 7.123208 28 C 10.120783 11.042753 10.790438 9.565372 8.493537 29 C 10.854706 11.875753 11.752161 10.585386 9.433411 30 C 10.305470 11.423916 11.461626 10.391001 9.153368 31 C 8.942538 10.082145 10.175544 9.153890 7.886948 32 H 8.055074 8.510711 8.220160 7.432448 6.915406 33 H 9.090177 10.064912 10.129799 9.235355 8.168664 34 H 5.154721 6.041332 5.872636 4.756459 3.573451 35 H 6.798237 8.069770 8.394585 7.545734 6.169674 36 H 2.924840 4.245397 5.261210 5.280062 4.283736 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129825 8.761529 7.499745 6.508680 42 H 11.933999 12.945443 12.795723 11.609572 10.477829 43 H 11.013532 12.184035 12.307439 11.285933 10.016278 44 H 7.009701 8.170484 8.489835 7.732952 6.498081 45 H 5.364996 6.456300 6.741757 6.029302 4.846829 46 H 6.425275 7.410940 7.280219 6.125164 4.893776 47 H 6.780501 7.934171 8.075865 7.110722 5.798467 48 H 7.825607 8.926442 8.915822 7.805257 6.523440 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532931 5.462888 6.244188 7.014372 7.069417 33 H 3.045285 3.540241 3.908263 3.884767 3.429499 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287363 8.326461 9.605255 10.008539 9.167166 37 H 8.326576 9.166101 10.530085 11.147929 10.474973 38 H 10.060452 10.675838 12.061957 12.863571 12.365124 39 H 8.191652 8.269837 9.571526 10.685958 10.631864 40 H 5.930668 6.197886 7.548675 8.540476 8.353509 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969557 4.035292 45 H 3.457257 4.471176 5.688346 6.113845 5.417629 46 H 3.347397 3.694102 4.800143 5.516438 5.289832 47 H 4.007578 4.730945 5.656622 5.990079 5.435395 48 H 2.667837 3.178190 3.938665 4.280924 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375638 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434365 4.967814 4.926358 0.000000 35 H 2.796749 7.125198 4.719861 3.514826 0.000000 36 H 7.805890 8.862640 8.517794 5.285149 5.201970 37 H 9.093459 8.520036 9.255144 5.683760 6.805530 38 H 11.009735 9.279307 10.905163 7.065385 8.938863 39 H 9.467435 7.467792 9.521382 5.037089 8.088464 40 H 7.143390 6.521165 7.581838 2.782693 5.628305 41 H 3.371846 5.124624 4.129539 3.185818 4.516368 42 H 3.388286 7.772674 4.646781 6.937084 6.028553 43 H 2.134559 7.862611 3.941958 6.556738 4.534209 44 H 2.799889 5.165124 2.693939 3.631324 2.579789 45 H 4.099203 4.604734 3.798465 2.526321 3.094644 46 H 4.288394 7.320197 6.177638 2.623587 3.062939 47 H 4.441999 8.546106 6.759285 3.893385 2.514761 48 H 3.111583 7.776568 5.647255 3.725146 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304629 0.000000 38 H 4.709097 2.464153 0.000000 39 H 6.294479 4.960165 4.302347 0.000000 40 H 4.753776 4.298221 4.959741 2.479162 0.000000 41 H 8.257106 8.866393 10.171770 7.449331 5.535838 42 H 11.070751 12.231014 13.937606 11.671129 9.565566 43 H 9.656049 11.097339 13.092032 11.581043 9.260715 44 H 5.955564 7.009210 8.973094 8.261350 6.070392 45 H 4.829154 5.474873 7.277750 6.601027 4.538381 46 H 5.804341 6.860908 8.438138 6.353296 4.009182 47 H 5.388500 6.968780 8.867432 7.527493 5.133040 48 H 6.710702 8.105407 9.918138 8.070748 5.680622 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966877 4.506962 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522589 6.479424 6.126628 4.755405 4.377775 47 H 4.895916 6.910539 6.020041 4.915171 4.848637 48 H 3.518306 5.183452 4.621830 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907099673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000088 -0.000001 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2031 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 -0.000002906 -0.000001198 2 9 -0.000000984 -0.000001322 -0.000000286 3 9 0.000000981 0.000002880 0.000000913 4 8 0.000000476 0.000000875 0.000000242 5 7 -0.000002117 0.000000640 0.000000951 6 7 -0.000001969 0.000001409 0.000001148 7 7 -0.000002884 0.000002047 0.000001813 8 7 0.000000601 -0.000000919 -0.000000591 9 7 0.000001260 0.000001242 0.000000130 10 6 -0.000002642 0.000002358 0.000001562 11 6 -0.000002382 0.000001241 0.000001110 12 6 -0.000001350 -0.000000294 0.000000262 13 6 -0.000000154 -0.000000038 0.000000041 14 6 0.000000575 -0.000001077 -0.000000576 15 6 0.000001809 -0.000000865 -0.000000851 16 6 0.000000338 -0.000001561 -0.000000717 17 6 0.000000130 -0.000002574 -0.000001113 18 6 0.000000429 -0.000001489 -0.000000781 19 6 0.000001086 0.000000851 -0.000000042 20 6 0.000000634 -0.000000896 -0.000000495 21 6 0.000000211 -0.000001458 -0.000000605 22 6 0.000000414 -0.000000889 -0.000000523 23 6 0.000001008 0.000000169 -0.000000157 24 6 0.000001338 0.000000748 -0.000000010 25 6 0.000001296 0.000000173 -0.000000263 26 6 0.000000039 0.000000362 0.000000133 27 6 0.000000525 0.000001451 0.000000435 28 6 0.000000538 0.000001809 0.000000604 29 6 0.000000103 0.000001158 0.000000431 30 6 -0.000000437 0.000000088 0.000000133 31 6 -0.000000578 -0.000000238 0.000000054 32 1 -0.000002822 0.000002915 0.000001973 33 1 -0.000002609 0.000000830 0.000001008 34 1 0.000000473 0.000000548 0.000000106 35 1 0.000000122 -0.000001744 -0.000000755 36 1 0.000000044 -0.000003267 -0.000001352 37 1 -0.000000273 -0.000002244 -0.000000845 38 1 0.000000048 -0.000001272 -0.000000536 39 1 0.000001825 0.000001575 0.000000131 40 1 0.000001527 0.000000573 -0.000000199 41 1 0.000000845 0.000002019 0.000000597 42 1 0.000000109 0.000001476 0.000000584 43 1 -0.000000828 -0.000000469 0.000000035 44 1 -0.000001879 -0.000000890 0.000000137 45 1 -0.000001461 -0.000000565 0.000000185 46 1 0.000002250 -0.000000203 -0.000000709 47 1 0.000002278 -0.000001627 -0.000001305 48 1 0.000001940 -0.000000630 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001240 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 0.000000031 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 27 35 DE= -1.86D-10 DEPred=-1.24D-10 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00260 0.00304 0.00374 0.00683 Eigenvalues --- 0.00769 0.00982 0.01041 0.01364 0.01654 Eigenvalues --- 0.01756 0.01801 0.01869 0.02044 0.02101 Eigenvalues --- 0.02148 0.02157 0.02187 0.02194 0.02203 Eigenvalues --- 0.02210 0.02214 0.02226 0.02234 0.02245 Eigenvalues --- 0.02264 0.02267 0.02278 0.02288 0.02415 Eigenvalues --- 0.02484 0.02522 0.03118 0.03836 0.04508 Eigenvalues --- 0.04854 0.04952 0.05166 0.05490 0.05568 Eigenvalues --- 0.05662 0.05933 0.06732 0.06931 0.07535 Eigenvalues --- 0.07820 0.08496 0.08731 0.09447 0.12691 Eigenvalues --- 0.14820 0.15613 0.15747 0.15958 0.15989 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16018 0.16047 0.16251 0.17153 0.17769 Eigenvalues --- 0.19015 0.20002 0.21316 0.21998 0.22108 Eigenvalues --- 0.22648 0.22931 0.23135 0.23607 0.23915 Eigenvalues --- 0.24603 0.24720 0.24847 0.24884 0.24971 Eigenvalues --- 0.25088 0.25170 0.25703 0.25925 0.27071 Eigenvalues --- 0.27873 0.29386 0.30381 0.30441 0.31083 Eigenvalues --- 0.33227 0.33969 0.34450 0.34575 0.34619 Eigenvalues --- 0.34702 0.34756 0.34950 0.35401 0.35476 Eigenvalues --- 0.35493 0.35514 0.35544 0.35586 0.35599 Eigenvalues --- 0.35689 0.35791 0.36111 0.36277 0.37794 Eigenvalues --- 0.39022 0.39535 0.40035 0.42042 0.42565 Eigenvalues --- 0.43035 0.43949 0.45821 0.45992 0.46482 Eigenvalues --- 0.46710 0.47011 0.47243 0.47379 0.47574 Eigenvalues --- 0.48070 0.49433 0.50129 0.50838 0.52349 Eigenvalues --- 0.52998 0.53563 0.54140 0.56118 0.60144 Eigenvalues --- 0.64853 0.68252 1.30211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.52813496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28421691D-03 Quartic linear search produced a step of 0.04384. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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 0.000017 0.000004 NO Predicted change in Energy=-4.198283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947808 6.665222 2 9 0 -2.011083 10.803295 2.889623 3 9 0 2.350930 9.528686 -0.056993 4 8 0 1.107014 8.410698 4.442771 5 7 0 1.133994 11.171120 5.057324 6 7 0 2.182990 10.901962 5.860192 7 7 0 2.700889 12.556637 4.412180 8 7 0 -0.483138 7.355954 6.490739 9 7 0 3.712764 4.224491 12.038978 10 6 0 3.095344 11.756934 5.438410 11 6 0 1.461339 12.153712 4.199009 12 6 0 -0.086779 10.393093 5.138057 13 6 0 -0.044953 9.172880 4.182940 14 6 0 -1.330284 8.308141 4.366301 15 6 0 -1.303735 7.079563 3.447138 16 6 0 -1.463342 7.861019 5.798929 17 6 0 -2.194673 7.256122 8.036022 18 6 0 -0.876021 7.013153 7.769756 19 6 0 2.938088 4.697840 11.320208 20 6 0 0.107444 6.424293 8.696807 21 6 0 -0.143008 6.371727 10.074294 22 6 0 0.779595 5.803424 10.938321 23 6 0 1.975743 5.285400 10.427484 24 6 0 2.242369 5.339978 9.055138 25 6 0 1.310124 5.907372 8.199178 26 6 0 0.061343 9.664372 2.744312 27 6 0 1.175570 9.352827 1.966133 28 6 0 1.266262 9.841967 0.672079 29 6 0 0.287215 10.640522 0.103487 30 6 0 -0.829292 10.957357 0.870827 31 6 0 -0.919824 10.467442 2.162862 32 1 0 4.075957 11.809875 5.889632 33 1 0 0.773207 12.537895 3.458366 34 1 0 0.973109 7.974693 5.303976 35 1 0 -2.195471 8.928508 4.118932 36 1 0 -2.751175 7.051702 8.938609 37 1 0 -1.057095 6.792221 10.479411 38 1 0 0.584376 5.765866 12.003949 39 1 0 3.171325 4.937220 8.667598 40 1 0 1.505744 5.947118 7.133912 41 1 0 1.965750 8.735904 2.374019 42 1 0 0.400656 11.002000 -0.911396 43 1 0 -1.628457 11.578209 0.483464 44 1 0 -0.935167 11.038182 4.903922 45 1 0 -0.171142 10.053140 6.171766 46 1 0 -0.415892 6.478991 3.655724 47 1 0 -2.191678 6.465501 3.611382 48 1 0 -1.283270 7.386191 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455332 3.837412 5.507699 2.828133 0.000000 6 N 5.988035 5.140454 6.076773 3.061569 1.348124 7 N 7.641821 5.253101 5.409664 4.441867 2.188842 8 N 2.555499 5.214097 7.458250 2.799150 4.384665 9 N 9.343795 12.639374 13.277861 9.056303 10.180826 10 C 7.260740 5.786307 5.976512 4.017717 2.082138 11 C 6.583831 3.949156 5.078945 3.767642 1.345119 12 C 4.072400 2.987753 5.803289 2.416289 1.449873 13 C 4.022148 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840160 15 C 3.723327 3.831102 5.624385 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272342 17 C 1.716941 6.253124 9.556356 5.014542 5.939686 18 C 2.539520 6.282455 8.831711 4.117571 5.355944 19 C 8.188670 11.525867 12.374268 8.027283 9.185958 20 C 3.984497 7.575434 9.555077 4.800184 6.068939 21 C 4.696626 8.645692 10.900875 6.118334 7.059384 22 C 6.071653 9.877659 11.715101 7.006943 7.970188 23 C 6.755328 10.156835 11.316823 6.807273 8.011795 24 C 6.293537 9.271098 10.029356 5.656172 7.156342 25 C 4.977570 7.949330 9.075326 4.518682 6.132644 26 C 5.240890 2.369222 3.620487 2.355820 2.961569 27 C 6.417436 3.620973 2.346366 2.650668 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584159 29 C 7.801995 3.615414 2.349650 4.947077 5.053619 30 C 6.869150 2.344334 3.607736 4.795158 4.628925 31 C 5.549277 1.353449 4.062862 3.679165 3.618182 32 H 8.066249 6.860416 6.598627 4.739455 3.123442 33 H 6.731438 3.329350 4.888997 4.256082 2.134223 34 H 4.164957 4.768175 5.749198 0.974528 3.209964 35 H 2.834520 2.249450 6.202283 3.358483 4.122526 36 H 2.452789 7.156285 10.634273 6.078244 6.865021 37 H 4.417690 8.637343 11.406957 6.613914 7.305796 38 H 6.771036 10.732336 12.757187 8.027434 8.818983 39 H 7.120632 9.728986 9.893083 5.845989 7.486408 40 H 4.918570 7.346055 8.077814 3.670212 5.633881 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834454 4.505964 2.589252 5.990066 6.015978 43 H 7.292120 2.556657 4.508675 5.761253 5.358829 44 H 4.094484 2.295685 6.139030 3.359589 2.079094 45 H 3.531364 3.836740 6.740425 2.705683 2.048229 46 H 4.207421 4.672381 5.544385 2.582668 5.136409 47 H 3.481114 4.401137 6.593584 3.918720 5.940849 48 H 4.619302 3.528038 4.881538 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442479 0.000000 9 N 9.225303 11.340926 7.628539 0.000000 10 C 1.319571 1.359510 5.769017 10.034261 0.000000 11 C 2.201634 1.320710 5.661404 11.375701 2.088905 12 C 2.435627 3.602626 3.348292 10.005542 3.475080 13 C 3.281254 4.363715 2.969707 10.016203 4.256173 14 C 4.615486 5.856806 2.477409 10.048806 5.712248 15 C 5.708837 6.853223 3.164377 10.350673 6.722713 16 C 4.748350 6.427498 1.301726 8.885641 6.007474 17 C 6.098386 8.074293 2.308077 7.753209 7.415469 18 C 5.303472 7.402555 1.381215 6.860018 6.611382 19 C 8.298979 10.466030 6.487998 1.157935 9.189726 20 C 5.692433 7.917678 2.466479 5.385867 6.926887 21 C 6.609988 8.854400 3.731790 4.830899 7.808892 22 C 7.331575 9.585811 4.877072 3.508269 8.429472 23 C 7.242159 9.464703 5.082445 2.596090 8.247734 24 C 6.414582 8.593455 4.250728 3.508515 7.415228 25 C 5.583787 7.777423 2.869310 4.832063 6.710158 26 C 3.967584 4.256076 4.434069 11.371719 4.565319 27 C 4.310268 4.309773 5.216404 11.584446 4.639178 28 C 5.374058 4.839003 6.564866 12.913087 5.452574 29 C 6.066463 5.297373 7.223491 13.976974 6.131343 30 C 5.828438 5.249863 6.683812 13.809032 6.074941 31 C 4.846289 4.746971 5.348137 12.568730 5.339811 32 H 2.099642 2.152052 6.401881 9.771613 1.080743 33 H 3.229944 2.150831 6.134020 12.303682 3.150048 34 H 3.215912 4.977423 1.977852 8.181074 4.339044 35 H 5.108564 6.101119 3.321216 10.943589 6.142780 36 H 6.974750 8.973175 3.350915 7.706356 8.280845 37 H 6.980351 9.173997 4.068996 5.637113 8.203829 38 H 8.165830 10.403324 5.836390 3.487674 9.236025 39 H 6.666069 8.739875 4.893269 3.488172 7.545987 40 H 5.160572 7.247202 2.520742 5.647836 6.257437 41 H 4.110037 4.392326 4.984847 10.808161 4.448943 42 H 7.002937 6.004035 8.298574 14.987223 6.939114 43 H 6.625228 5.927509 7.431456 14.701554 6.848192 44 H 3.264340 3.970947 4.034987 10.905901 4.128838 45 H 2.521808 4.196689 2.733843 9.136852 3.756416 46 H 5.583595 6.871996 2.968315 9.612883 6.585091 47 H 6.623975 7.853689 3.464493 10.531331 7.699993 48 H 6.029569 6.830818 4.169382 11.308695 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754951 2.547339 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956869 2.518775 1.506668 2.483359 17 C 7.216334 4.762562 4.810561 3.914175 4.677906 18 C 6.681230 4.355770 4.268529 3.669722 4.344236 19 C 10.415483 8.933347 8.936727 8.922448 9.254777 20 C 7.408742 5.334210 5.287055 4.936520 5.475385 21 C 8.397872 6.367179 6.524118 6.143330 6.765170 22 C 9.284894 7.447061 7.593964 7.342796 7.879507 23 C 9.286131 7.636789 7.628239 7.536890 7.918285 24 C 8.403509 6.804588 6.607669 6.599927 6.859350 25 C 7.418961 5.607449 5.350695 5.237022 5.548710 26 C 3.205144 2.506589 1.523980 2.531173 3.006433 27 C 3.593377 3.568862 2.536984 3.623738 3.675331 28 C 4.221547 4.698874 3.806982 4.768852 4.683664 29 C 4.521240 5.054502 4.348131 5.121317 5.137271 30 C 4.213675 4.367949 3.843130 4.414485 4.679718 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181547 6.618921 7.568535 33 H 1.081515 2.856767 3.538039 4.810388 5.840137 34 H 4.350118 2.645666 1.931016 2.509191 3.071339 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138771 5.719099 5.868511 4.950108 5.679094 37 H 8.633165 6.514434 6.807166 6.304186 7.042461 38 H 10.123770 8.306753 8.554062 8.274222 8.860574 39 H 8.658528 7.269074 6.956825 7.080166 7.202014 40 H 6.865671 5.127012 4.638797 4.612717 4.771573 41 H 3.907228 3.820871 2.739721 3.875050 3.818977 42 H 5.344879 6.099528 5.431068 6.173095 6.106330 43 H 4.866550 5.044453 4.688199 5.085142 5.396908 44 H 2.735791 1.091203 2.188984 2.810388 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001801 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024242 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539931 4.939388 3.765114 2.454976 2.421166 25 C 4.155724 3.758903 2.487245 3.722104 1.400458 26 C 3.861014 6.236302 5.758706 10.319306 6.777347 27 C 4.886683 7.252465 6.585221 10.595946 7.417491 28 C 6.136733 8.537700 7.935275 11.943186 8.798842 29 C 6.574812 8.974354 8.560526 12.967552 9.573613 30 C 5.854531 8.179452 7.946959 12.750069 9.092421 31 C 4.506644 6.814090 6.585689 11.490377 7.752082 32 H 6.803346 8.041421 7.146013 9.020362 7.254917 33 H 5.688019 7.593442 7.199362 11.312017 8.078406 34 H 2.488813 4.244438 3.228608 7.126987 3.829415 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209955 6.601544 2.936633 37 H 4.818119 2.734856 2.724670 4.588557 2.160833 38 H 6.861857 5.068375 4.649395 2.673600 3.405609 39 H 6.185304 5.879637 4.636446 2.673582 3.405819 40 H 3.776330 4.027453 2.685803 4.597540 2.150716 41 H 4.924846 7.180331 6.336996 9.863351 6.983875 42 H 7.639942 10.041096 9.638631 13.992609 10.647015 43 H 6.488369 8.720216 8.631103 13.624529 9.850645 44 H 3.342810 5.069554 4.941393 9.816861 6.063084 45 H 2.571805 3.923447 3.505988 8.053136 4.429670 46 H 2.756897 4.791138 4.174004 8.553712 5.068470 47 H 2.695052 4.494723 4.395788 9.426829 5.581148 48 H 3.437681 5.711742 5.399113 10.229158 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038153 9.086506 9.048284 7.955110 6.740183 27 C 8.738871 9.656874 9.422244 8.215534 7.123209 28 C 10.120783 11.042754 10.790440 9.565373 8.493538 29 C 10.854708 11.875756 11.752164 10.585388 9.433412 30 C 10.305474 11.423922 11.461632 10.391006 9.153370 31 C 8.942543 10.082151 10.175551 9.153896 7.886952 32 H 8.055092 8.510741 8.220205 7.432498 6.915445 33 H 9.090191 10.064933 10.129826 9.235383 8.168685 34 H 5.154721 6.041333 5.872640 4.756465 3.573456 35 H 6.798240 8.069773 8.394587 7.545734 6.169673 36 H 2.924839 4.245396 5.261210 5.280063 4.283737 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326489 9.129824 8.761528 7.499746 6.508680 42 H 11.934000 12.945446 12.795726 11.609573 10.477830 43 H 11.013538 12.184042 12.307446 11.285938 10.016281 44 H 7.009712 8.170500 8.489855 7.732972 6.498097 45 H 5.365009 6.456318 6.741780 6.029326 4.846849 46 H 6.425263 7.410924 7.280199 6.125143 4.893756 47 H 6.780492 7.934157 8.075846 7.110700 5.798448 48 H 7.825600 8.926432 8.915807 7.805240 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532932 5.462890 6.244190 7.014372 7.069417 33 H 3.045284 3.540242 3.908264 3.884768 3.429499 34 H 3.199720 3.616827 5.002712 5.884062 5.638950 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287360 8.326459 9.605253 10.008537 9.167164 37 H 8.326578 9.166100 10.530085 11.147932 10.474977 38 H 10.060456 10.675839 12.061958 12.863575 12.365130 39 H 8.191658 8.269840 9.571527 10.685960 10.631868 40 H 5.930671 6.197888 7.548675 8.540476 8.353510 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347398 3.694103 4.800144 5.516438 5.289831 47 H 4.007579 4.730946 5.656621 5.990078 5.435394 48 H 2.667838 3.178190 3.938665 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375638 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967825 4.926363 0.000000 35 H 2.796749 7.125199 4.719859 3.514824 0.000000 36 H 7.805887 8.862630 8.517784 5.285145 5.201970 37 H 9.093463 8.520044 9.255152 5.683757 6.805535 38 H 11.009742 9.279335 10.905183 7.065385 8.938867 39 H 9.467441 7.467854 9.521414 5.037097 8.088463 40 H 7.143392 6.521208 7.581860 2.782701 5.628302 41 H 3.371846 5.124627 4.129540 3.185817 4.516368 42 H 3.388286 7.772675 4.646782 6.937084 6.028552 43 H 2.134559 7.862611 3.941957 6.556737 4.534208 44 H 2.799891 5.165123 2.693940 3.631326 2.579787 45 H 4.099204 4.604733 3.798465 2.526324 3.094645 46 H 4.288394 7.320203 6.177639 2.623581 3.062939 47 H 4.441999 8.546110 6.759284 3.893380 2.514761 48 H 3.111582 7.776571 5.647254 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304627 0.000000 38 H 4.709096 2.464153 0.000000 39 H 6.294480 4.960165 4.302347 0.000000 40 H 4.753777 4.298221 4.959740 2.479162 0.000000 41 H 8.257104 8.866390 10.171768 7.449332 5.535840 42 H 11.070749 12.231016 13.937610 11.671130 9.565565 43 H 9.656046 11.097346 13.092040 11.581048 9.260716 44 H 5.955553 7.009217 8.973110 8.261372 6.070407 45 H 4.829143 5.474880 7.277767 6.601053 4.538402 46 H 5.804345 6.860900 8.438124 6.353271 4.009160 47 H 5.388508 6.968777 8.867420 7.527467 5.133018 48 H 6.710706 8.105404 9.918129 8.070728 5.680604 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479424 6.126628 4.755404 4.377774 47 H 4.895917 6.910537 6.020039 4.915170 4.848637 48 H 3.518307 5.183451 4.621829 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902342706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000023 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000002943 -0.000001240 2 9 -0.000000936 -0.000001324 -0.000000267 3 9 0.000001018 0.000002852 0.000000895 4 8 0.000000463 0.000000843 0.000000203 5 7 -0.000001976 0.000000717 0.000000850 6 7 -0.000002111 0.000001426 0.000001172 7 7 -0.000002881 0.000002122 0.000001664 8 7 0.000000601 -0.000000952 -0.000000401 9 7 0.000001318 0.000001277 0.000000185 10 6 -0.000002580 0.000002214 0.000001607 11 6 -0.000002554 0.000001211 0.000001227 12 6 -0.000001368 -0.000000227 0.000000266 13 6 -0.000000126 -0.000000032 0.000000052 14 6 0.000000538 -0.000001056 -0.000000626 15 6 0.000001830 -0.000000874 -0.000000862 16 6 0.000000456 -0.000001512 -0.000000749 17 6 0.000000271 -0.000002649 -0.000001158 18 6 0.000000513 -0.000001498 -0.000000739 19 6 0.000001218 0.000000699 0.000000078 20 6 0.000000577 -0.000000894 -0.000000576 21 6 0.000000171 -0.000001454 -0.000000742 22 6 0.000000262 -0.000000816 -0.000000404 23 6 0.000000973 0.000000233 -0.000000221 24 6 0.000001401 0.000000744 -0.000000198 25 6 0.000001138 0.000000243 -0.000000240 26 6 -0.000000086 0.000000394 0.000000180 27 6 0.000000530 0.000001432 0.000000447 28 6 0.000000527 0.000001847 0.000000571 29 6 0.000000032 0.000001171 0.000000497 30 6 -0.000000401 0.000000076 0.000000172 31 6 -0.000000550 -0.000000226 -0.000000020 32 1 -0.000002780 0.000002912 0.000001975 33 1 -0.000002579 0.000000800 0.000001048 34 1 0.000000485 0.000000536 0.000000102 35 1 0.000000109 -0.000001727 -0.000000752 36 1 0.000000026 -0.000003252 -0.000001354 37 1 -0.000000257 -0.000002274 -0.000000843 38 1 0.000000057 -0.000001278 -0.000000512 39 1 0.000001853 0.000001586 0.000000148 40 1 0.000001539 0.000000576 -0.000000167 41 1 0.000000855 0.000001986 0.000000595 42 1 0.000000116 0.000001482 0.000000582 43 1 -0.000000795 -0.000000471 0.000000045 44 1 -0.000001859 -0.000000891 0.000000140 45 1 -0.000001481 -0.000000597 0.000000168 46 1 0.000002262 -0.000000209 -0.000000700 47 1 0.000002271 -0.000001621 -0.000001295 48 1 0.000001929 -0.000000607 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000045 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 27 36 DE= 5.46D-12 DEPred=-4.20D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00258 0.00336 0.00443 0.00667 Eigenvalues --- 0.00761 0.00992 0.01089 0.01423 0.01651 Eigenvalues --- 0.01753 0.01806 0.01870 0.02045 0.02101 Eigenvalues --- 0.02148 0.02157 0.02187 0.02196 0.02205 Eigenvalues --- 0.02210 0.02216 0.02227 0.02234 0.02245 Eigenvalues --- 0.02265 0.02268 0.02286 0.02294 0.02417 Eigenvalues --- 0.02480 0.02506 0.03120 0.03855 0.04513 Eigenvalues --- 0.04882 0.05020 0.05167 0.05512 0.05574 Eigenvalues --- 0.05664 0.05940 0.06737 0.06945 0.07721 Eigenvalues --- 0.07943 0.08500 0.08736 0.09466 0.12709 Eigenvalues --- 0.14923 0.15650 0.15752 0.15963 0.15990 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16019 0.16063 0.16269 0.17217 0.17830 Eigenvalues --- 0.19065 0.20093 0.21299 0.22000 0.22132 Eigenvalues --- 0.22747 0.22935 0.23151 0.23604 0.23936 Eigenvalues --- 0.24610 0.24732 0.24841 0.24916 0.24986 Eigenvalues --- 0.25099 0.25172 0.25735 0.25922 0.27072 Eigenvalues --- 0.27996 0.29396 0.30402 0.30529 0.31190 Eigenvalues --- 0.33242 0.34031 0.34457 0.34578 0.34637 Eigenvalues --- 0.34711 0.34763 0.34957 0.35407 0.35490 Eigenvalues --- 0.35497 0.35518 0.35546 0.35588 0.35618 Eigenvalues --- 0.35710 0.35797 0.36121 0.36340 0.37919 Eigenvalues --- 0.39106 0.39524 0.40156 0.42110 0.42565 Eigenvalues --- 0.43059 0.43955 0.45822 0.45992 0.46530 Eigenvalues --- 0.46740 0.47012 0.47391 0.47449 0.47585 Eigenvalues --- 0.48072 0.49592 0.50198 0.51569 0.52400 Eigenvalues --- 0.53021 0.53568 0.54167 0.56120 0.60133 Eigenvalues --- 0.64878 0.68340 1.30330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.65505072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.74173479D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 -0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.588752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947753 6.665200 2 9 0 -2.011075 10.803316 2.889642 3 9 0 2.350909 9.528685 -0.057005 4 8 0 1.107003 8.410673 4.442756 5 7 0 1.134017 11.171089 5.057331 6 7 0 2.183013 10.901910 5.860193 7 7 0 2.700926 12.556594 4.412196 8 7 0 -0.483144 7.355957 6.490736 9 7 0 3.712789 4.224583 12.039002 10 6 0 3.095376 11.756875 5.438416 11 6 0 1.461369 12.153687 4.199026 12 6 0 -0.086765 10.393076 5.138062 13 6 0 -0.044957 9.172870 4.182936 14 6 0 -1.330296 8.308143 4.366297 15 6 0 -1.303765 7.079573 3.447121 16 6 0 -1.463352 7.861007 5.798921 17 6 0 -2.194691 7.256071 8.036001 18 6 0 -0.876031 7.013136 7.769746 19 6 0 2.938107 4.697911 11.320224 20 6 0 0.107440 6.424296 8.696803 21 6 0 -0.143028 6.371708 10.074286 22 6 0 0.779583 5.803427 10.938320 23 6 0 1.975754 5.285446 10.427493 24 6 0 2.242396 5.340046 9.055151 25 6 0 1.310143 5.907417 8.199184 26 6 0 0.061338 9.664372 2.744312 27 6 0 1.175557 9.352821 1.966125 28 6 0 1.266248 9.841971 0.672074 29 6 0 0.287208 10.640543 0.103494 30 6 0 -0.829292 10.957383 0.870842 31 6 0 -0.919823 10.467458 2.162873 32 1 0 4.075991 11.809799 5.889633 33 1 0 0.773239 12.537885 3.458389 34 1 0 0.973102 7.974674 5.303964 35 1 0 -2.195477 8.928521 4.118938 36 1 0 -2.751197 7.051632 8.938581 37 1 0 -1.057134 6.792169 10.479395 38 1 0 0.584351 5.765853 12.003944 39 1 0 3.171369 4.937321 8.667619 40 1 0 1.505776 5.947180 7.133922 41 1 0 1.965733 8.735886 2.374001 42 1 0 0.400649 11.002028 -0.911386 43 1 0 -1.628451 11.578248 0.483489 44 1 0 -0.935146 11.038178 4.903933 45 1 0 -0.171131 10.053118 6.171768 46 1 0 -0.415927 6.478990 3.655697 47 1 0 -2.191713 6.465519 3.611364 48 1 0 -1.283303 7.386212 2.398950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828595 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660350 4.226028 4.800531 0.000000 5 N 5.455371 3.837413 5.507699 2.828132 0.000000 6 N 5.988072 5.140454 6.076772 3.061565 1.348124 7 N 7.641860 5.253105 5.409667 4.441867 2.188842 8 N 2.555499 5.214090 7.458251 2.799146 4.384642 9 N 9.343796 12.639349 13.277861 9.056292 10.180754 10 C 7.260778 5.786308 5.976513 4.017715 2.082138 11 C 6.583871 3.949159 5.078948 3.767642 1.345119 12 C 4.072438 2.987751 5.803288 2.416290 1.449873 13 C 4.022163 2.862968 4.883020 1.405511 2.479400 14 C 2.842660 2.978231 5.882736 2.440653 3.840159 15 C 3.723303 3.831100 5.624384 2.928297 5.027530 16 C 1.734084 4.173858 7.184818 2.957710 4.272344 17 C 1.716941 6.253133 9.556359 5.014549 5.939708 18 C 2.539520 6.282452 8.831714 4.117573 5.355937 19 C 8.188671 11.525844 12.374269 8.027274 9.185892 20 C 3.984497 7.575424 9.555079 4.800182 6.068910 21 C 4.696625 8.645684 10.900884 6.118341 7.059373 22 C 6.071652 9.877646 11.715109 7.006946 7.970160 23 C 6.755329 10.156815 11.316824 6.807265 8.011739 24 C 6.293538 9.271075 10.029350 5.656153 7.156266 25 C 4.977572 7.949312 9.075320 4.518663 6.132578 26 C 5.240901 2.369221 3.620487 2.355820 2.961570 27 C 6.417442 3.620973 2.346366 2.650668 3.586556 28 C 7.575788 4.072179 1.343947 4.036336 4.584159 29 C 7.802003 3.615414 2.349650 4.947077 5.053619 30 C 6.869162 2.344334 3.607736 4.795158 4.628925 31 C 5.549290 1.353449 4.062862 3.679165 3.618182 32 H 8.066285 6.860418 6.598628 4.739451 3.123442 33 H 6.731477 3.329356 4.889001 4.256084 2.134223 34 H 4.164967 4.768173 5.749200 0.974529 3.209952 35 H 2.834523 2.249451 6.202284 3.358482 4.122526 36 H 2.452788 7.156296 10.634277 6.078252 6.865050 37 H 4.417687 8.637341 11.406972 6.613930 7.305811 38 H 6.771034 10.732324 12.757199 8.027442 8.818966 39 H 7.120634 9.728959 9.893070 5.845960 7.486311 40 H 4.918574 7.346034 8.077800 3.670177 5.633797 41 H 6.582432 4.511668 2.585862 2.263388 3.717825 42 H 8.834461 4.505964 2.589252 5.990066 6.015978 43 H 7.292133 2.556657 4.508675 5.761253 5.358828 44 H 4.094529 2.295681 6.139026 3.359589 2.079094 45 H 3.531406 3.836736 6.740425 2.705686 2.048229 46 H 4.207397 4.672380 5.544382 2.582669 5.136409 47 H 3.481075 4.401135 6.593583 3.918720 5.940849 48 H 4.619281 3.528035 4.881537 3.307601 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481043 6.442457 0.000000 9 N 9.225215 11.340831 7.628540 0.000000 10 C 1.319571 1.359510 5.768991 10.034160 0.000000 11 C 2.201634 1.320710 5.661384 11.375623 2.088905 12 C 2.435627 3.602626 3.348273 10.005493 3.475080 13 C 3.281252 4.363716 2.969700 10.016185 4.256172 14 C 4.615483 5.856807 2.477411 10.048810 5.712246 15 C 5.708835 6.853224 3.164395 10.350710 6.722712 16 C 4.748349 6.427500 1.301726 8.885642 6.007475 17 C 6.098407 8.074315 2.308076 7.753210 7.415490 18 C 5.303461 7.402546 1.381215 6.860018 6.611372 19 C 8.298898 10.465945 6.487999 1.157935 9.189634 20 C 5.692397 7.917646 2.466479 5.385868 6.926850 21 C 6.609975 8.854386 3.731790 4.830898 7.808878 22 C 7.331543 9.585777 4.877072 3.508269 8.429436 23 C 7.242088 9.464632 5.082446 2.596090 8.247656 24 C 6.414485 8.593361 4.250728 3.508515 7.415123 25 C 5.583703 7.777346 2.869311 4.832064 6.710071 26 C 3.967584 4.256079 4.434064 11.371705 4.565321 27 C 4.310268 4.309776 5.216403 11.584439 4.639179 28 C 5.374058 4.839006 6.564865 12.913081 5.452575 29 C 6.066462 5.297376 7.223489 13.976963 6.131345 30 C 5.828437 5.249867 6.683809 13.809015 6.074943 31 C 4.846289 4.746975 5.348132 12.568711 5.339813 32 H 2.099642 2.152052 6.401854 9.771497 1.080743 33 H 3.229944 2.150831 6.134003 12.303612 3.150048 34 H 3.215895 4.977411 1.977849 8.181064 4.339029 35 H 5.108562 6.101121 3.321215 10.943585 6.142779 36 H 6.974779 8.973205 3.350914 7.706357 8.280875 37 H 6.980369 9.174013 4.068996 5.637113 8.203848 38 H 8.165812 10.403303 5.836390 3.487674 9.236004 39 H 6.665944 8.739752 4.893269 3.488173 7.545850 40 H 5.160463 7.247105 2.520743 5.647836 6.257326 41 H 4.110036 4.392329 4.984847 10.808159 4.448944 42 H 7.002937 6.004038 8.298573 14.987214 6.939116 43 H 6.625228 5.927513 7.431452 14.701535 6.848193 44 H 3.264340 3.970946 4.034972 10.905851 4.128838 45 H 2.521809 4.196689 2.733819 9.136798 3.756416 46 H 5.583593 6.871996 2.968339 9.612932 6.585090 47 H 6.623973 7.853689 3.464516 10.531383 7.699992 48 H 6.029567 6.830819 4.169398 11.308732 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754953 2.547339 1.559958 0.000000 15 C 5.827346 3.914035 2.551062 1.534592 0.000000 16 C 5.435141 2.956873 2.518777 1.506668 2.483359 17 C 7.216356 4.762583 4.810570 3.914175 4.677897 18 C 6.681223 4.355766 4.268529 3.669723 4.344244 19 C 10.415412 8.933302 8.936711 8.922452 9.254812 20 C 7.408714 5.334189 5.287048 4.936522 5.475404 21 C 8.397860 6.367171 6.524119 6.143332 6.765183 22 C 9.284865 7.447042 7.593959 7.342798 7.879527 23 C 9.286071 7.636750 7.628225 7.536893 7.918316 24 C 8.403431 6.804535 6.607647 6.599930 6.859389 25 C 7.418896 5.607402 5.350675 5.237025 5.548745 26 C 3.205148 2.506588 1.523979 2.531172 3.006431 27 C 3.593381 3.568862 2.536984 3.623737 3.675329 28 C 4.221550 4.698873 3.806981 4.768852 4.683663 29 C 4.521243 5.054500 4.348131 5.121317 5.137270 30 C 4.213678 4.367947 3.843129 4.414486 4.679717 31 C 3.558000 3.090513 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181546 6.618919 7.568532 33 H 1.081515 2.856767 3.538042 4.810392 5.840141 34 H 4.350108 2.645658 1.931015 2.509195 3.071351 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138800 5.719125 5.868521 4.950108 5.679082 37 H 8.633179 6.514445 6.807175 6.304187 7.042465 38 H 10.123751 8.306740 8.554061 8.274224 8.860591 39 H 8.658427 7.269008 6.956795 7.080169 7.202060 40 H 6.865589 5.126952 4.638767 4.612722 4.771618 41 H 3.907232 3.820872 2.739721 3.875049 3.818976 42 H 5.344881 6.099526 5.431068 6.173096 6.106330 43 H 4.866553 5.044451 4.688199 5.085143 5.396907 44 H 2.735789 1.091203 2.188983 2.810389 4.234234 45 H 3.311972 1.091438 2.178579 2.765561 4.189097 46 H 6.001802 4.198312 2.769944 2.164907 1.091999 47 H 6.785691 4.710341 3.502143 2.169614 1.092012 48 H 5.788119 4.239772 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715932 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539932 4.939389 3.765114 2.454976 2.421166 25 C 4.155725 3.758904 2.487246 3.722104 1.400458 26 C 3.861016 6.236309 5.758707 10.319293 6.777342 27 C 4.886684 7.252470 6.585223 10.595940 7.417491 28 C 6.136733 8.537704 7.935277 11.943181 8.798842 29 C 6.574813 8.974359 8.560527 12.967543 9.573610 30 C 5.854532 8.179458 7.946959 12.750054 9.092416 31 C 4.506646 6.814097 6.585688 11.490360 7.752075 32 H 6.803346 8.041442 7.146001 9.020258 7.254878 33 H 5.688024 7.593464 7.199357 11.311954 8.078381 34 H 2.488817 4.244446 3.228611 7.126977 3.829412 35 H 2.120834 4.259163 4.328745 9.803585 5.703632 36 H 3.488710 1.079882 2.209955 6.601546 2.936633 37 H 4.818119 2.734853 2.724669 4.588557 2.160833 38 H 6.861856 5.068373 4.649394 2.673600 3.405609 39 H 6.185305 5.879638 4.636446 2.673583 3.405819 40 H 3.776332 4.027456 2.685804 4.597540 2.150716 41 H 4.924846 7.180335 6.336999 9.863350 6.983876 42 H 7.639943 10.041101 9.638632 13.992601 10.647014 43 H 6.488371 8.720222 8.631102 13.624512 9.850638 44 H 3.342817 5.069579 4.941390 9.816815 6.063065 45 H 2.571809 3.923471 3.505981 8.053086 4.429645 46 H 2.756897 4.791129 4.174016 8.553758 5.068497 47 H 2.695051 4.494707 4.395799 9.426878 5.581174 48 H 3.437681 5.711734 5.399121 10.229193 6.520920 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038154 9.086503 9.048273 7.955093 6.740167 27 C 8.738877 9.656877 9.422240 8.215522 7.123198 28 C 10.120789 11.042757 10.790436 9.565363 8.493529 29 C 10.854710 11.875756 11.752157 10.585376 9.433402 30 C 10.305473 11.423916 11.461620 10.390990 9.153357 31 C 8.942540 10.082144 10.175537 9.153878 7.886937 32 H 8.055078 8.510702 8.220118 7.432381 6.915349 33 H 9.090180 10.064906 10.129774 9.235316 8.168630 34 H 5.154727 6.041335 5.872632 4.756446 3.573436 35 H 6.798236 8.069769 8.394583 7.545732 6.169672 36 H 2.924837 4.245395 5.261211 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761527 7.499736 6.508671 42 H 11.934003 12.945446 12.795719 11.609562 10.477821 43 H 11.013534 12.184034 12.307431 11.285921 10.016268 44 H 7.009703 8.170480 8.489816 7.732923 6.498054 45 H 5.364999 6.456295 6.741735 6.029266 4.846795 46 H 6.425283 7.410953 7.280241 6.125192 4.893802 47 H 6.780507 7.934183 8.075889 7.110755 5.798498 48 H 7.825613 8.926452 8.915838 7.805277 6.523458 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462891 6.244191 7.014374 7.069419 33 H 3.045290 3.540247 3.908268 3.884772 3.429503 34 H 3.199721 3.616829 5.002713 5.884063 5.638950 35 H 2.743043 4.022252 4.969789 5.021806 4.066064 36 H 7.287368 8.326465 9.605258 10.008543 9.167171 37 H 8.326587 9.166113 10.530097 11.147940 10.474981 38 H 10.060457 10.675846 12.061965 12.863577 12.365127 39 H 8.191634 8.269821 9.571510 10.685942 10.631847 40 H 5.930649 6.197868 7.548659 8.540461 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969555 4.035290 45 H 3.457257 4.471177 5.688345 6.113844 5.417628 46 H 3.347396 3.694101 4.800142 5.516436 5.289830 47 H 4.007577 4.730944 5.656620 5.990077 5.435393 48 H 2.667835 3.178189 3.938663 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971783 4.165240 0.000000 34 H 4.434365 4.967808 4.926356 0.000000 35 H 2.796750 7.125197 4.719863 3.514826 0.000000 36 H 7.805896 8.862660 8.517812 5.285153 5.201970 37 H 9.093467 8.520065 9.255163 5.683772 6.805530 38 H 11.009737 9.279313 10.905165 7.065391 8.938861 39 H 9.467417 7.467697 9.521327 5.037069 8.088462 40 H 7.143373 6.521086 7.581790 2.782664 5.628304 41 H 3.371847 5.124627 4.129544 3.185819 4.516368 42 H 3.388286 7.772676 4.646786 6.937085 6.028554 43 H 2.134559 7.862613 3.941961 6.556737 4.534210 44 H 2.799887 5.165124 2.693938 3.631321 2.579787 45 H 4.099202 4.604734 3.798464 2.526317 3.094642 46 H 4.288392 7.320200 6.177642 2.623596 3.062939 47 H 4.441997 8.546108 6.759288 3.893392 2.514761 48 H 3.111580 7.776569 5.647257 3.725152 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304622 0.000000 38 H 4.709094 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479161 0.000000 41 H 8.257109 8.866407 10.171781 7.449314 5.535819 42 H 11.070754 12.231024 13.937612 11.671114 9.565551 43 H 9.656055 11.097347 13.092033 11.581026 9.260700 44 H 5.955583 7.009226 8.973096 8.261311 6.070355 45 H 4.829173 5.474892 7.277752 6.600981 4.538335 46 H 5.804332 6.860910 8.438149 6.353330 4.009216 47 H 5.388487 6.968775 8.867439 7.527534 5.133081 48 H 6.710695 8.105407 9.918145 8.070773 5.680645 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966875 4.506959 0.000000 45 H 4.552397 7.169270 6.066822 1.778052 0.000000 46 H 3.522588 6.479422 6.126626 4.755405 4.377777 47 H 4.895916 6.910537 6.020038 4.915171 4.848637 48 H 3.518306 5.183449 4.621827 4.442185 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722484 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908912553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000035 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2835 2388. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000002908 -0.000001176 2 9 -0.000001064 -0.000001300 -0.000000299 3 9 0.000000965 0.000002879 0.000000936 4 8 0.000000375 0.000000904 0.000000218 5 7 -0.000002224 0.000000791 0.000000848 6 7 -0.000001959 0.000001440 0.000001331 7 7 -0.000003083 0.000002169 0.000001719 8 7 0.000000689 -0.000000942 -0.000000683 9 7 0.000001311 0.000001186 0.000000172 10 6 -0.000002550 0.000002174 0.000001548 11 6 -0.000002312 0.000001200 0.000000977 12 6 -0.000001355 -0.000000228 0.000000293 13 6 -0.000000040 -0.000000123 0.000000089 14 6 0.000000519 -0.000001130 -0.000000591 15 6 0.000001807 -0.000000934 -0.000000923 16 6 0.000000314 -0.000001424 -0.000000749 17 6 0.000000110 -0.000002504 -0.000001052 18 6 0.000000391 -0.000001506 -0.000000773 19 6 0.000001094 0.000000851 -0.000000044 20 6 0.000000603 -0.000000905 -0.000000518 21 6 0.000000198 -0.000001409 -0.000000531 22 6 0.000000331 -0.000000852 -0.000000435 23 6 0.000000965 0.000000197 -0.000000118 24 6 0.000001372 0.000000748 -0.000000187 25 6 0.000001339 0.000000124 -0.000000300 26 6 0.000000105 0.000000388 0.000000132 27 6 0.000000389 0.000001506 0.000000534 28 6 0.000000626 0.000001804 0.000000510 29 6 0.000000034 0.000001140 0.000000504 30 6 -0.000000485 0.000000104 0.000000119 31 6 -0.000000377 -0.000000307 0.000000015 32 1 -0.000002808 0.000002918 0.000002015 33 1 -0.000002564 0.000000785 0.000001100 34 1 0.000000511 0.000000562 0.000000058 35 1 0.000000137 -0.000001798 -0.000000722 36 1 0.000000037 -0.000003292 -0.000001340 37 1 -0.000000265 -0.000002244 -0.000000849 38 1 0.000000043 -0.000001267 -0.000000548 39 1 0.000001843 0.000001550 0.000000126 40 1 0.000001522 0.000000569 -0.000000190 41 1 0.000000852 0.000002016 0.000000611 42 1 0.000000121 0.000001479 0.000000560 43 1 -0.000000841 -0.000000466 0.000000028 44 1 -0.000001777 -0.000000925 0.000000210 45 1 -0.000001514 -0.000000581 0.000000168 46 1 0.000002244 -0.000000195 -0.000000712 47 1 0.000002304 -0.000001607 -0.000001298 48 1 0.000001932 -0.000000638 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000054 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 27 37 DE= 1.73D-11 DEPred=-1.59D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00262 0.00274 0.00361 0.00666 Eigenvalues --- 0.00759 0.00988 0.01019 0.01371 0.01653 Eigenvalues --- 0.01758 0.01813 0.01886 0.02047 0.02101 Eigenvalues --- 0.02148 0.02157 0.02187 0.02197 0.02205 Eigenvalues --- 0.02210 0.02215 0.02227 0.02234 0.02245 Eigenvalues --- 0.02266 0.02267 0.02278 0.02287 0.02421 Eigenvalues --- 0.02490 0.02594 0.03124 0.03836 0.04513 Eigenvalues --- 0.04886 0.04946 0.05170 0.05493 0.05571 Eigenvalues --- 0.05662 0.05931 0.06744 0.06958 0.07491 Eigenvalues --- 0.07857 0.08502 0.08736 0.09428 0.12677 Eigenvalues --- 0.14795 0.15546 0.15792 0.15957 0.15988 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16018 0.16049 0.16301 0.17260 0.17839 Eigenvalues --- 0.19014 0.20011 0.21178 0.21984 0.22085 Eigenvalues --- 0.22700 0.22927 0.23105 0.23594 0.23898 Eigenvalues --- 0.24615 0.24657 0.24842 0.24936 0.24990 Eigenvalues --- 0.25108 0.25184 0.25719 0.25922 0.27069 Eigenvalues --- 0.27960 0.29391 0.30349 0.30445 0.31104 Eigenvalues --- 0.33243 0.33963 0.34366 0.34575 0.34609 Eigenvalues --- 0.34712 0.34750 0.34941 0.35400 0.35477 Eigenvalues --- 0.35493 0.35515 0.35545 0.35587 0.35598 Eigenvalues --- 0.35701 0.35803 0.36113 0.36227 0.37707 Eigenvalues --- 0.38988 0.39494 0.40152 0.42116 0.42568 Eigenvalues --- 0.43083 0.43921 0.45827 0.45963 0.46496 Eigenvalues --- 0.46692 0.47005 0.47236 0.47396 0.47578 Eigenvalues --- 0.48071 0.49567 0.50060 0.50690 0.52340 Eigenvalues --- 0.52980 0.53556 0.54166 0.56092 0.60134 Eigenvalues --- 0.64897 0.68405 1.30318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.67905908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52080692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.997924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963012 7.947847 6.665236 2 9 0 -2.011087 10.803285 2.889614 3 9 0 2.350937 9.528686 -0.056988 4 8 0 1.107019 8.410710 4.442778 5 7 0 1.133983 11.171134 5.057321 6 7 0 2.182977 10.901986 5.860196 7 7 0 2.700875 12.556652 4.412173 8 7 0 -0.483136 7.355950 6.490739 9 7 0 3.712752 4.224447 12.038966 10 6 0 3.095329 11.756958 5.438411 11 6 0 1.461327 12.153720 4.199000 12 6 0 -0.086786 10.393100 5.138054 13 6 0 -0.044951 9.172885 4.182942 14 6 0 -1.330279 8.308140 4.366302 15 6 0 -1.303719 7.079556 3.447146 16 6 0 -1.463337 7.861025 5.798933 17 6 0 -2.194662 7.256158 8.036036 18 6 0 -0.876016 7.013165 7.769762 19 6 0 2.938079 4.697806 11.320198 20 6 0 0.107446 6.424293 8.696809 21 6 0 -0.143003 6.371726 10.074296 22 6 0 0.779597 5.803413 10.938320 23 6 0 1.975738 5.285378 10.427478 24 6 0 2.242361 5.339956 9.055132 25 6 0 1.310120 5.907361 8.199175 26 6 0 0.061345 9.664371 2.744312 27 6 0 1.175574 9.352829 1.966136 28 6 0 1.266267 9.841964 0.672080 29 6 0 0.287216 10.640512 0.103483 30 6 0 -0.829293 10.957345 0.870819 31 6 0 -0.919825 10.467434 2.162856 32 1 0 4.075940 11.809907 5.889637 33 1 0 0.773197 12.537894 3.458351 34 1 0 0.973111 7.974700 5.303980 35 1 0 -2.195468 8.928500 4.118927 36 1 0 -2.751160 7.051754 8.938628 37 1 0 -1.057085 6.792228 10.479417 38 1 0 0.584380 5.765854 12.003948 39 1 0 3.171312 4.937189 8.667589 40 1 0 1.505737 5.947107 7.133909 41 1 0 1.965757 8.735912 2.374026 42 1 0 0.400658 11.001986 -0.911401 43 1 0 -1.628461 11.578191 0.483453 44 1 0 -0.935177 11.038185 4.903915 45 1 0 -0.171151 10.053151 6.171763 46 1 0 -0.415873 6.478990 3.655740 47 1 0 -2.191659 6.465490 3.611391 48 1 0 -1.283252 7.386178 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828562 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660334 4.226028 4.800531 0.000000 5 N 5.455304 3.837412 5.507701 2.828132 0.000000 6 N 5.988007 5.140455 6.076778 3.061570 1.348124 7 N 7.641793 5.253101 5.409662 4.441863 2.188842 8 N 2.555500 5.214102 7.458250 2.799153 4.384677 9 N 9.343795 12.639386 13.277861 9.056308 10.180858 10 C 7.260711 5.786307 5.976515 4.017716 2.082138 11 C 6.583804 3.949156 5.078941 3.767637 1.345119 12 C 4.072374 2.987753 5.803290 2.416288 1.449873 13 C 4.022137 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882736 2.440653 3.840160 15 C 3.723344 3.831105 5.624386 2.928295 5.027531 16 C 1.734083 4.173854 7.184817 2.957708 4.272338 17 C 1.716941 6.253116 9.556353 5.014537 5.939667 18 C 2.539520 6.282455 8.831710 4.117570 5.355944 19 C 8.188670 11.525878 12.374268 8.027288 9.185988 20 C 3.984497 7.575439 9.555076 4.800186 6.068950 21 C 4.696626 8.645699 10.900874 6.118334 7.059394 22 C 6.071653 9.877667 11.715100 7.006945 7.970205 23 C 6.755329 10.156844 11.316823 6.807277 8.011821 24 C 6.293537 9.271105 10.029356 5.656177 7.156370 25 C 4.977571 7.949335 9.075326 4.518687 6.132665 26 C 5.240882 2.369222 3.620487 2.355820 2.961570 27 C 6.417431 3.620973 2.346366 2.650668 3.586556 28 C 7.575778 4.072179 1.343947 4.036336 4.584161 29 C 7.801989 3.615414 2.349650 4.947077 5.053621 30 C 6.869142 2.344334 3.607736 4.795158 4.628926 31 C 5.549267 1.353449 4.062862 3.679165 3.618182 32 H 8.066220 6.860417 6.598633 4.739455 3.123442 33 H 6.731412 3.329350 4.888988 4.256076 2.134223 34 H 4.164950 4.768175 5.749197 0.974528 3.209970 35 H 2.834518 2.249450 6.202282 3.358483 4.122527 36 H 2.452789 7.156274 10.634270 6.078238 6.864996 37 H 4.417690 8.637349 11.406956 6.613912 7.305800 38 H 6.771036 10.732346 12.757187 8.027435 8.818999 39 H 7.120632 9.728994 9.893083 5.845997 7.486442 40 H 4.918570 7.346057 8.077814 3.670219 5.633904 41 H 6.582424 4.511668 2.585862 2.263388 3.717825 42 H 8.834448 4.505964 2.589252 5.990066 6.015980 43 H 7.292110 2.556656 4.508675 5.761253 5.358830 44 H 4.094454 2.295685 6.139031 3.359589 2.079094 45 H 3.531333 3.836740 6.740426 2.705683 2.048229 46 H 4.207437 4.672385 5.544388 2.582668 5.136409 47 H 3.481141 4.401139 6.593584 3.918719 5.940849 48 H 4.619317 3.528043 4.881537 3.307598 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481084 6.442489 0.000000 9 N 9.225342 11.340966 7.628539 0.000000 10 C 1.319571 1.359510 5.769028 10.034304 0.000000 11 C 2.201634 1.320710 5.661414 11.375736 2.088905 12 C 2.435627 3.602626 3.348303 10.005566 3.475080 13 C 3.281255 4.363713 2.969712 10.016211 4.256172 14 C 4.615487 5.856805 2.477408 10.048804 5.712248 15 C 5.708838 6.853221 3.164365 10.350652 6.722712 16 C 4.748347 6.427494 1.301726 8.885641 6.007471 17 C 6.098364 8.074273 2.308077 7.753210 7.415447 18 C 5.303471 7.402554 1.381215 6.860018 6.611381 19 C 8.299015 10.466066 6.487998 1.157935 9.189765 20 C 5.692445 7.917689 2.466478 5.385867 6.926898 21 C 6.609997 8.854410 3.731791 4.830899 7.808902 22 C 7.331593 9.585830 4.877073 3.508269 8.429491 23 C 7.242189 9.464732 5.082445 2.596090 8.247765 24 C 6.414617 8.593486 4.250727 3.508515 7.415264 25 C 5.583814 7.777446 2.869308 4.832063 6.710185 26 C 3.967587 4.256074 4.434071 11.371726 4.565321 27 C 4.310273 4.309770 5.216405 11.584450 4.639180 28 C 5.374063 4.839001 6.564867 12.913090 5.452577 29 C 6.066467 5.297372 7.223492 13.976979 6.131347 30 C 5.828441 5.249863 6.683814 13.809040 6.074944 31 C 4.846291 4.746970 5.348140 12.568739 5.339812 32 H 2.099642 2.152052 6.401893 9.771661 1.080743 33 H 3.229944 2.150831 6.134028 12.303713 3.150048 34 H 3.215922 4.977426 1.977854 8.181080 4.339050 35 H 5.108566 6.101119 3.321218 10.943591 6.142781 36 H 6.974721 8.973148 3.350915 7.706356 8.280815 37 H 6.980351 9.174001 4.068998 5.637113 8.203830 38 H 8.165846 10.403342 5.836391 3.487675 9.236042 39 H 6.666112 8.739913 4.893267 3.488172 7.546033 40 H 5.160603 7.247226 2.520738 5.647836 6.257467 41 H 4.110042 4.392322 4.984847 10.808162 4.448945 42 H 7.002942 6.004034 8.298575 14.987228 6.939118 43 H 6.625230 5.927510 7.431459 14.701564 6.848194 44 H 3.264339 3.970948 4.034998 10.905926 4.128838 45 H 2.521807 4.196690 2.733857 9.136879 3.756415 46 H 5.583596 6.871993 2.968300 9.612856 6.585090 47 H 6.623976 7.853686 3.464479 10.531304 7.699992 48 H 6.029571 6.830816 4.169372 11.308674 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956866 2.518774 1.506667 2.483359 17 C 7.216316 4.762546 4.810554 3.914175 4.677913 18 C 6.681230 4.355770 4.268529 3.669721 4.344231 19 C 10.415514 8.933370 8.936735 8.922447 9.254757 20 C 7.408753 5.334219 5.287058 4.936519 5.475374 21 C 8.397883 6.367189 6.524122 6.143331 6.765161 22 C 9.284913 7.447076 7.593969 7.342796 7.879495 23 C 9.286156 7.636809 7.628246 7.536889 7.918267 24 C 8.403536 6.804608 6.607676 6.599924 6.859329 25 C 7.418981 5.607466 5.350701 5.237018 5.548692 26 C 3.205140 2.506589 1.523980 2.531173 3.006435 27 C 3.593372 3.568863 2.536984 3.623738 3.675331 28 C 4.221544 4.698875 3.806982 4.768852 4.683665 29 C 4.521238 5.054502 4.348131 5.121316 5.137273 30 C 4.213674 4.367950 3.843130 4.414485 4.679721 31 C 3.557995 3.090515 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181548 6.618921 7.568534 33 H 1.081515 2.856767 3.538034 4.810386 5.840134 34 H 4.350120 2.645670 1.931017 2.509188 3.071331 35 H 4.876537 2.762284 2.165305 1.092975 2.159884 36 H 8.138746 5.719077 5.868502 4.950108 5.679105 37 H 8.633171 6.514439 6.807168 6.304188 7.042458 38 H 10.123788 8.306767 8.554067 8.274223 8.860563 39 H 8.658560 7.269098 6.956833 7.080161 7.201990 40 H 6.865691 5.127029 4.638803 4.612712 4.771552 41 H 3.907223 3.820871 2.739721 3.875049 3.818977 42 H 5.344877 6.099529 5.431068 6.173095 6.106332 43 H 4.866550 5.044454 4.688199 5.085142 5.396911 44 H 2.735792 1.091203 2.188984 2.810388 4.234235 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001798 4.198311 2.769945 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758706 10.319312 6.777349 27 C 4.886683 7.252462 6.585220 10.595950 7.417492 28 C 6.136732 8.537696 7.935274 11.943188 8.798842 29 C 6.574811 8.974350 8.560525 12.967557 9.573613 30 C 5.854529 8.179446 7.946959 12.750076 9.092423 31 C 4.506643 6.814084 6.585688 11.490385 7.752085 32 H 6.803343 8.041399 7.146011 9.020405 7.254929 33 H 5.688015 7.593426 7.199362 11.312044 8.078415 34 H 2.488811 4.244433 3.228607 7.126992 3.829416 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776327 4.027455 2.685802 4.597540 2.150716 41 H 4.924846 7.180328 6.336995 9.863352 6.983874 42 H 7.639941 10.041092 9.638630 13.992613 10.647016 43 H 6.488368 8.720209 8.631103 13.624538 9.850647 44 H 3.342806 5.069537 4.941393 9.816884 6.063094 45 H 2.571801 3.923426 3.505988 8.053161 4.429682 46 H 2.756897 4.791145 4.173997 8.553686 5.068455 47 H 2.695053 4.494735 4.395784 9.426804 5.581134 48 H 3.437681 5.711748 5.399108 10.229138 6.520892 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038155 9.086510 9.048289 7.955115 6.740186 27 C 8.738872 9.656876 9.422247 8.215537 7.123211 28 C 10.120784 11.042755 10.790442 9.565375 8.493539 29 C 10.854710 11.875760 11.752168 10.585391 9.433414 30 C 10.305478 11.423928 11.461638 10.391010 9.153373 31 C 8.942547 10.082157 10.175558 9.153902 7.886956 32 H 8.055101 8.510761 8.220239 7.432539 6.915474 33 H 9.090203 10.064950 10.129849 9.235406 8.168701 34 H 5.154721 6.041335 5.872644 4.756470 3.573461 35 H 6.798244 8.069777 8.394589 7.545733 6.169672 36 H 2.924836 4.245394 5.261210 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326488 9.129823 8.761529 7.499747 6.508681 42 H 11.934002 12.945449 12.795729 11.609575 10.477830 43 H 11.013543 12.184049 12.307452 11.285943 10.016284 44 H 7.009723 8.170516 8.489874 7.732992 6.498112 45 H 5.365020 6.456335 6.741803 6.029350 4.846869 46 H 6.425249 7.410906 7.280176 6.125116 4.893733 47 H 6.780481 7.934142 8.075823 7.110674 5.798425 48 H 7.825592 8.926420 8.915790 7.805219 6.523408 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462894 6.244194 7.014377 7.069420 33 H 3.045278 3.540233 3.908256 3.884761 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022250 4.969787 5.021802 4.066061 36 H 7.287353 8.326454 9.605249 10.008531 9.167156 37 H 8.326580 9.166100 10.530086 11.147934 10.474981 38 H 10.060461 10.675840 12.061960 12.863579 12.365137 39 H 8.191664 8.269843 9.571529 10.685963 10.631873 40 H 5.930674 6.197889 7.548675 8.540477 8.353511 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969561 4.035296 45 H 3.457257 4.471176 5.688347 6.113846 5.417631 46 H 3.347401 3.694106 4.800147 5.516442 5.289835 47 H 4.007580 4.730946 5.656622 5.990079 5.435396 48 H 2.667839 3.178190 3.938665 4.280926 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967831 4.926363 0.000000 35 H 2.796748 7.125200 4.719858 3.514823 0.000000 36 H 7.805879 8.862599 8.517762 5.285139 5.201969 37 H 9.093468 8.520042 9.255160 5.683756 6.805542 38 H 11.009749 9.279352 10.905201 7.065386 8.938872 39 H 9.467447 7.467906 9.521441 5.037104 8.088461 40 H 7.143394 6.521241 7.581875 2.782708 5.628298 41 H 3.371846 5.124630 4.129531 3.185816 4.516367 42 H 3.388286 7.772680 4.646776 6.937083 6.028550 43 H 2.134559 7.862614 3.941955 6.556737 4.534207 44 H 2.799892 5.165123 2.693943 3.631330 2.579789 45 H 4.099205 4.604733 3.798467 2.526329 3.094647 46 H 4.288398 7.320202 6.177634 2.623571 3.062939 47 H 4.442001 8.546109 6.759281 3.893372 2.514761 48 H 3.111586 7.776571 5.647251 3.725132 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294484 4.960165 4.302347 0.000000 40 H 4.753781 4.298221 4.959741 2.479162 0.000000 41 H 8.257100 8.866388 10.171767 7.449335 5.535842 42 H 11.070744 12.231018 13.937614 11.671132 9.565564 43 H 9.656038 11.097351 13.092048 11.581053 9.260717 44 H 5.955529 7.009224 8.973126 8.261394 6.070421 45 H 4.829117 5.474886 7.277782 6.601080 4.538422 46 H 5.804355 6.860892 8.438107 6.353241 4.009133 47 H 5.388525 6.968773 8.867406 7.527436 5.132991 48 H 6.710716 8.105401 9.918119 8.070703 5.680583 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966881 4.506965 0.000000 45 H 4.552395 7.169273 6.066826 1.778052 0.000000 46 H 3.522592 6.479428 6.126632 4.755405 4.377772 47 H 4.895916 6.910539 6.020041 4.915170 4.848636 48 H 3.518304 5.183453 4.621834 4.442190 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902297431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000066 0.000026 -0.000023 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3058 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2260 856. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 -0.000002950 -0.000001240 2 9 -0.000000936 -0.000001323 -0.000000270 3 9 0.000001076 0.000002847 0.000000858 4 8 0.000000485 0.000000836 0.000000194 5 7 -0.000001915 0.000000671 0.000000842 6 7 -0.000002094 0.000001402 0.000001168 7 7 -0.000002804 0.000002106 0.000001763 8 7 0.000000544 -0.000000810 -0.000000543 9 7 0.000001273 0.000001301 0.000000154 10 6 -0.000002625 0.000002314 0.000001531 11 6 -0.000002527 0.000001218 0.000001287 12 6 -0.000001451 -0.000000313 0.000000261 13 6 -0.000000210 -0.000000007 -0.000000085 14 6 0.000000512 -0.000001066 -0.000000580 15 6 0.000001823 -0.000000799 -0.000000825 16 6 0.000000527 -0.000001606 -0.000000762 17 6 0.000000142 -0.000002681 -0.000001192 18 6 0.000000478 -0.000001491 -0.000000627 19 6 0.000001229 0.000000699 0.000000071 20 6 0.000000646 -0.000000921 -0.000000575 21 6 0.000000203 -0.000001432 -0.000000663 22 6 0.000000355 -0.000000876 -0.000000469 23 6 0.000000937 0.000000239 -0.000000259 24 6 0.000001415 0.000000723 -0.000000024 25 6 0.000001119 0.000000216 -0.000000259 26 6 -0.000000092 0.000000398 0.000000201 27 6 0.000000528 0.000001441 0.000000443 28 6 0.000000457 0.000001833 0.000000685 29 6 0.000000091 0.000001177 0.000000421 30 6 -0.000000435 0.000000085 0.000000184 31 6 -0.000000524 -0.000000273 0.000000050 32 1 -0.000002811 0.000002911 0.000001950 33 1 -0.000002603 0.000000802 0.000001008 34 1 0.000000501 0.000000518 0.000000144 35 1 0.000000125 -0.000001719 -0.000000751 36 1 0.000000028 -0.000003245 -0.000001353 37 1 -0.000000270 -0.000002273 -0.000000852 38 1 0.000000055 -0.000001276 -0.000000526 39 1 0.000001828 0.000001601 0.000000145 40 1 0.000001536 0.000000592 -0.000000194 41 1 0.000000857 0.000001994 0.000000570 42 1 0.000000102 0.000001483 0.000000580 43 1 -0.000000795 -0.000000470 0.000000032 44 1 -0.000001896 -0.000000866 0.000000113 45 1 -0.000001426 -0.000000558 0.000000184 46 1 0.000002269 -0.000000217 -0.000000697 47 1 0.000002268 -0.000001626 -0.000001299 48 1 0.000001929 -0.000000609 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 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 27 38 DE= -2.14D-11 DEPred=-3.00D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00255 0.00316 0.00435 0.00648 Eigenvalues --- 0.00751 0.00989 0.01059 0.01439 0.01654 Eigenvalues --- 0.01753 0.01808 0.01878 0.02045 0.02101 Eigenvalues --- 0.02148 0.02158 0.02188 0.02197 0.02204 Eigenvalues --- 0.02210 0.02217 0.02228 0.02234 0.02245 Eigenvalues --- 0.02266 0.02268 0.02287 0.02297 0.02418 Eigenvalues --- 0.02488 0.02555 0.03133 0.03851 0.04517 Eigenvalues --- 0.04887 0.05032 0.05178 0.05512 0.05575 Eigenvalues --- 0.05665 0.05946 0.06741 0.06967 0.07716 Eigenvalues --- 0.07925 0.08506 0.08746 0.09463 0.12698 Eigenvalues --- 0.14826 0.15648 0.15763 0.15962 0.15991 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16019 0.16062 0.16287 0.17248 0.17876 Eigenvalues --- 0.19070 0.20065 0.21286 0.22003 0.22079 Eigenvalues --- 0.22711 0.22942 0.23153 0.23629 0.23951 Eigenvalues --- 0.24619 0.24712 0.24845 0.24927 0.24979 Eigenvalues --- 0.25102 0.25188 0.25774 0.25927 0.26975 Eigenvalues --- 0.28035 0.29393 0.30411 0.30506 0.31181 Eigenvalues --- 0.33260 0.34034 0.34462 0.34579 0.34650 Eigenvalues --- 0.34710 0.34760 0.34961 0.35405 0.35490 Eigenvalues --- 0.35496 0.35518 0.35545 0.35589 0.35623 Eigenvalues --- 0.35716 0.35811 0.36127 0.36337 0.37886 Eigenvalues --- 0.39120 0.39538 0.40198 0.42133 0.42565 Eigenvalues --- 0.43048 0.43951 0.45822 0.45968 0.46525 Eigenvalues --- 0.46788 0.47018 0.47344 0.47482 0.47609 Eigenvalues --- 0.48071 0.49608 0.50187 0.51512 0.52434 Eigenvalues --- 0.53000 0.53562 0.54177 0.56133 0.60123 Eigenvalues --- 0.64868 0.68453 1.30357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.45232494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57374058D-03 Quartic linear search produced a step of -0.27372. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 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1.86854 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 -0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000019 0.000004 NO Predicted change in Energy=-1.026275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963016 7.947844 6.665237 2 9 0 -2.011085 10.803291 2.889617 3 9 0 2.350929 9.528678 -0.056993 4 8 0 1.107016 8.410706 4.442775 5 7 0 1.133991 11.171128 5.057319 6 7 0 2.182983 10.901978 5.860196 7 7 0 2.700890 12.556638 4.412169 8 7 0 -0.483138 7.355953 6.490741 9 7 0 3.712757 4.224462 12.038970 10 6 0 3.095340 11.756946 5.438410 11 6 0 1.461341 12.153711 4.198995 12 6 0 -0.086781 10.393100 5.138053 13 6 0 -0.044953 9.172884 4.182941 14 6 0 -1.330282 8.308143 4.366304 15 6 0 -1.303729 7.079560 3.447147 16 6 0 -1.463339 7.861028 5.798935 17 6 0 -2.194665 7.256154 8.036035 18 6 0 -0.876019 7.013164 7.769763 19 6 0 2.938083 4.697817 11.320201 20 6 0 0.107444 6.424294 8.696810 21 6 0 -0.143019 6.371696 10.074293 22 6 0 0.779582 5.803385 10.938318 23 6 0 1.975740 5.285385 10.427480 24 6 0 2.242378 5.339995 9.055138 25 6 0 1.310135 5.907396 8.199181 26 6 0 0.061343 9.664371 2.744311 27 6 0 1.175569 9.352825 1.966133 28 6 0 1.266261 9.841960 0.672077 29 6 0 0.287212 10.640512 0.103482 30 6 0 -0.829294 10.957348 0.870821 31 6 0 -0.919826 10.467437 2.162858 32 1 0 4.075950 11.809891 5.889636 33 1 0 0.773213 12.537885 3.458344 34 1 0 0.973108 7.974697 5.303978 35 1 0 -2.195470 8.928506 4.118931 36 1 0 -2.751165 7.051749 8.938626 37 1 0 -1.057116 6.792169 10.479411 38 1 0 0.584352 5.765802 12.003942 39 1 0 3.171342 4.937255 8.667598 40 1 0 1.505765 5.947167 7.133919 41 1 0 1.965751 8.735904 2.374021 42 1 0 0.400653 11.001986 -0.911402 43 1 0 -1.628460 11.578197 0.483456 44 1 0 -0.935170 11.038188 4.903917 45 1 0 -0.171144 10.053150 6.171763 46 1 0 -0.415884 6.478991 3.655739 47 1 0 -2.191670 6.465497 3.611393 48 1 0 -1.283262 7.386183 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455311 3.837413 5.507701 2.828131 0.000000 6 N 5.988013 5.140456 6.076783 3.061573 1.348124 7 N 7.641801 5.253104 5.409660 4.441861 2.188842 8 N 2.555499 5.214101 7.458250 2.799153 4.384674 9 N 9.343796 12.639383 13.277861 9.056307 10.180847 10 C 7.260718 5.786309 5.976519 4.017716 2.082138 11 C 6.583813 3.949157 5.078937 3.767633 1.345119 12 C 4.072381 2.987753 5.803289 2.416288 1.449873 13 C 4.022140 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840160 15 C 3.723339 3.831105 5.624385 2.928295 5.027530 16 C 1.734084 4.173855 7.184817 2.957708 4.272339 17 C 1.716941 6.253119 9.556354 5.014539 5.939674 18 C 2.539520 6.282456 8.831711 4.117572 5.355946 19 C 8.188671 11.525876 12.374269 8.027287 9.185978 20 C 3.984498 7.575439 9.555077 4.800186 6.068948 21 C 4.696625 8.645708 10.900885 6.118345 7.059415 22 C 6.071652 9.877675 11.715110 7.006954 7.970221 23 C 6.755330 10.156842 11.316823 6.807276 8.011813 24 C 6.293539 9.271095 10.029347 5.656166 7.156339 25 C 4.977573 7.949325 9.075316 4.518673 6.132634 26 C 5.240884 2.369221 3.620487 2.355820 2.961570 27 C 6.417432 3.620973 2.346366 2.650668 3.586556 28 C 7.575778 4.072179 1.343947 4.036336 4.584161 29 C 7.801991 3.615414 2.349650 4.947077 5.053620 30 C 6.869144 2.344334 3.607736 4.795158 4.628926 31 C 5.549269 1.353449 4.062862 3.679165 3.618183 32 H 8.066226 6.860419 6.598639 4.739456 3.123442 33 H 6.731422 3.329351 4.888979 4.256071 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209968 35 H 2.834518 2.249451 6.202282 3.358483 4.122528 36 H 2.452788 7.156277 10.634271 6.078240 6.865004 37 H 4.417688 8.637368 11.406975 6.613933 7.305841 38 H 6.771034 10.732358 12.757202 8.027449 8.819027 39 H 7.120635 9.728977 9.893065 5.845976 7.486393 40 H 4.918574 7.346038 8.077793 3.670188 5.633849 41 H 6.582424 4.511668 2.585862 2.263388 3.717825 42 H 8.834450 4.505964 2.589252 5.990066 6.015980 43 H 7.292113 2.556657 4.508675 5.761253 5.358830 44 H 4.094463 2.295685 6.139031 3.359589 2.079095 45 H 3.531342 3.836740 6.740425 2.705682 2.048228 46 H 4.207433 4.672385 5.544386 2.582667 5.136408 47 H 3.481133 4.401139 6.593583 3.918719 5.940849 48 H 4.619312 3.528043 4.881537 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481080 6.442485 0.000000 9 N 9.225328 11.340949 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034287 0.000000 11 C 2.201634 1.320710 5.661411 11.375722 2.088905 12 C 2.435627 3.602626 3.348301 10.005560 3.475080 13 C 3.281257 4.363712 2.969712 10.016210 4.256173 14 C 4.615488 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853220 3.164368 10.350658 6.722712 16 C 4.748347 6.427494 1.301726 8.885641 6.007471 17 C 6.098370 8.074280 2.308077 7.753211 7.415452 18 C 5.303471 7.402555 1.381215 6.860018 6.611381 19 C 8.299002 10.466051 6.487998 1.157935 9.189749 20 C 5.692442 7.917686 2.466479 5.385868 6.926894 21 C 6.610020 8.854433 3.731794 4.830899 7.808925 22 C 7.331610 9.585847 4.877075 3.508269 8.429508 23 C 7.242178 9.464720 5.082445 2.596090 8.247753 24 C 6.414580 8.593447 4.250725 3.508515 7.415222 25 C 5.583777 7.777408 2.869305 4.832063 6.710145 26 C 3.967590 4.256075 4.434071 11.371724 4.565323 27 C 4.310277 4.309770 5.216405 11.584449 4.639183 28 C 5.374068 4.839001 6.564867 12.913089 5.452580 29 C 6.066471 5.297373 7.223492 13.976978 6.131350 30 C 5.828443 5.249865 6.683815 13.809038 6.074947 31 C 4.846293 4.746972 5.348140 12.568737 5.339815 32 H 2.099642 2.152052 6.401888 9.771640 1.080743 33 H 3.229944 2.150831 6.134025 12.303701 3.150048 34 H 3.215922 4.977423 1.977853 8.181079 4.339049 35 H 5.108566 6.101121 3.321218 10.943591 6.142782 36 H 6.974727 8.973156 3.350915 7.706359 8.280822 37 H 6.980395 9.174047 4.069004 5.637113 8.203876 38 H 8.165877 10.403375 5.836395 3.487675 9.236075 39 H 6.666054 8.739851 4.893264 3.488173 7.545967 40 H 5.160538 7.247162 2.520732 5.647836 6.257398 41 H 4.110047 4.392321 4.984848 10.808163 4.448948 42 H 7.002945 6.004035 8.298576 14.987227 6.939121 43 H 6.625233 5.927512 7.431459 14.701562 6.848197 44 H 3.264338 3.970950 4.034997 10.905919 4.128838 45 H 2.521805 4.196689 2.733854 9.136871 3.756414 46 H 5.583597 6.871990 2.968303 9.612863 6.585090 47 H 6.623976 7.853686 3.464482 10.531312 7.699992 48 H 6.029572 6.830815 4.169375 11.308680 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216323 4.762552 4.810556 3.914174 4.677910 18 C 6.681231 4.355773 4.268531 3.669721 4.344231 19 C 10.415502 8.933364 8.936734 8.922448 9.254763 20 C 7.408751 5.334219 5.287059 4.936520 5.475376 21 C 8.397904 6.367206 6.524133 6.143334 6.765159 22 C 9.284929 7.447089 7.593978 7.342799 7.879494 23 C 9.286147 7.636804 7.628245 7.536890 7.918272 24 C 8.403503 6.804587 6.607665 6.599922 6.859338 25 C 7.418949 5.607443 5.350688 5.237016 5.548700 26 C 3.205139 2.506589 1.523979 2.531173 3.006434 27 C 3.593369 3.568863 2.536984 3.623737 3.675330 28 C 4.221540 4.698875 3.806982 4.768851 4.683664 29 C 4.521236 5.054502 4.348131 5.121317 5.137272 30 C 4.213673 4.367949 3.843129 4.414485 4.679721 31 C 3.557995 3.090514 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181549 6.618922 7.568535 33 H 1.081515 2.856767 3.538031 4.810385 5.840130 34 H 4.350117 2.645670 1.931017 2.509188 3.071331 35 H 4.876538 2.762285 2.165305 1.092975 2.159884 36 H 8.138755 5.719084 5.868505 4.950108 5.679101 37 H 8.633214 6.514473 6.807189 6.304195 7.042453 38 H 10.123818 8.306789 8.554081 8.274227 8.860561 39 H 8.658507 7.269064 6.956814 7.080158 7.202002 40 H 6.865635 5.126988 4.638777 4.612706 4.771567 41 H 3.907219 3.820872 2.739721 3.875049 3.818975 42 H 5.344875 6.099528 5.431068 6.173095 6.106332 43 H 4.866551 5.044453 4.688199 5.085143 5.396912 44 H 2.735794 1.091203 2.188984 2.810389 4.234235 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001795 4.198310 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319311 6.777350 27 C 4.886682 7.252463 6.585222 10.595949 7.417493 28 C 6.136732 8.537697 7.935275 11.943188 8.798843 29 C 6.574811 8.974351 8.560526 12.967556 9.573614 30 C 5.854530 8.179448 7.946960 12.750075 9.092424 31 C 4.506643 6.814086 6.585689 11.490383 7.752085 32 H 6.803343 8.041403 7.146010 9.020387 7.254924 33 H 5.688016 7.593434 7.199364 11.312035 8.078414 34 H 2.488810 4.244435 3.228608 7.126991 3.829417 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734847 2.724671 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776324 4.027461 2.685804 4.597540 2.150716 41 H 4.924845 7.180329 6.336996 9.863352 6.983875 42 H 7.639941 10.041093 9.638631 13.992612 10.647017 43 H 6.488369 8.720212 8.631104 13.624536 9.850648 44 H 3.342808 5.069544 4.941396 9.816878 6.063093 45 H 2.571803 3.923434 3.505990 8.053155 4.429681 46 H 2.756896 4.791142 4.173998 8.553693 5.068458 47 H 2.695053 4.494730 4.395784 9.426811 5.581137 48 H 3.437681 5.711745 5.399109 10.229144 6.520894 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038166 9.086519 9.048289 7.955104 6.740174 27 C 8.738883 9.656885 9.422247 8.215527 7.123200 28 C 10.120794 11.042764 10.790442 9.565365 8.493528 29 C 10.854721 11.875768 11.752168 10.585381 9.433403 30 C 10.305488 11.423936 11.461637 10.391000 9.153362 31 C 8.942558 10.082166 10.175557 9.153892 7.886945 32 H 8.055124 8.510778 8.220225 7.432493 6.915431 33 H 9.090223 10.064966 10.129842 9.235376 8.168672 34 H 5.154732 6.041343 5.872644 4.756459 3.573447 35 H 6.798247 8.069780 8.394589 7.545731 6.169669 36 H 2.924831 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129833 8.761529 7.499737 6.508670 42 H 11.934013 12.945458 12.795729 11.609565 10.477821 43 H 11.013553 12.184057 12.307452 11.285933 10.016274 44 H 7.009739 8.170528 8.489870 7.732972 6.498091 45 H 5.365039 6.456348 6.741797 6.029327 4.846844 46 H 6.425248 7.410907 7.280182 6.125128 4.893744 47 H 6.780475 7.934138 8.075829 7.110689 5.798440 48 H 7.825592 8.926421 8.915794 7.805227 6.523415 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244200 7.014382 7.069424 33 H 3.045273 3.540225 3.908247 3.884754 3.429490 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022250 4.969787 5.021803 4.066062 36 H 7.287355 8.326455 9.605250 10.008533 9.167158 37 H 8.326600 9.166119 10.530105 11.147953 10.475000 38 H 10.060475 10.675855 12.061975 12.863593 12.365151 39 H 8.191645 8.269824 9.571511 10.685945 10.631855 40 H 5.930651 6.197866 7.548654 8.540456 8.353491 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990770 4.917899 4.969561 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347400 3.694104 4.800146 5.516441 5.289835 47 H 4.007579 4.730945 5.656621 5.990079 5.435396 48 H 2.667838 3.178188 3.938664 4.280925 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375644 0.000000 33 H 2.971770 4.165240 0.000000 34 H 4.434365 4.967830 4.926359 0.000000 35 H 2.796749 7.125201 4.719859 3.514822 0.000000 36 H 7.805881 8.862605 8.517771 5.285141 5.201968 37 H 9.093487 8.520090 9.255201 5.683774 6.805548 38 H 11.009763 9.279387 10.905230 7.065399 8.938876 39 H 9.467429 7.467832 9.521393 5.037085 8.088456 40 H 7.143373 6.521168 7.581824 2.782676 5.628292 41 H 3.371846 5.124635 4.129523 3.185816 4.516367 42 H 3.388286 7.772685 4.646769 6.937084 6.028551 43 H 2.134559 7.862618 3.941953 6.556737 4.534208 44 H 2.799892 5.165123 2.693946 3.631329 2.579790 45 H 4.099204 4.604731 3.798468 2.526328 3.094647 46 H 4.288397 7.320202 6.177629 2.623571 3.062939 47 H 4.442000 8.546110 6.759279 3.893372 2.514761 48 H 3.111585 7.776572 5.647246 3.725133 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257101 8.866407 10.171782 7.449315 5.535817 42 H 11.070745 12.231037 13.937628 11.671114 9.565545 43 H 9.656040 11.097370 13.092062 11.581036 9.260698 44 H 5.955537 7.009257 8.973147 8.261363 6.070385 45 H 4.829125 5.474923 7.277805 6.601045 4.538378 46 H 5.804351 6.860887 8.438105 6.353257 4.009153 47 H 5.388519 6.968759 8.867398 7.527458 5.133018 48 H 6.710712 8.105398 9.918118 8.070713 5.680595 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966881 4.506965 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479428 6.126632 4.755405 4.377772 47 H 4.895915 6.910538 6.020041 4.915171 4.848636 48 H 3.518303 5.183452 4.621834 4.442190 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903181249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1397 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000002952 -0.000001255 2 9 -0.000001012 -0.000001308 -0.000000239 3 9 0.000001004 0.000002865 0.000000904 4 8 0.000000425 0.000000810 0.000000257 5 7 -0.000002048 0.000000763 0.000000831 6 7 -0.000002012 0.000001369 0.000001153 7 7 -0.000002959 0.000002127 0.000001647 8 7 0.000000586 -0.000000875 -0.000000469 9 7 0.000001291 0.000001235 0.000000157 10 6 -0.000002569 0.000002236 0.000001676 11 6 -0.000002542 0.000001207 0.000001199 12 6 -0.000001386 -0.000000295 0.000000250 13 6 -0.000000089 -0.000000007 0.000000070 14 6 0.000000588 -0.000001053 -0.000000612 15 6 0.000001790 -0.000000913 -0.000000887 16 6 0.000000424 -0.000001563 -0.000000717 17 6 0.000000214 -0.000002626 -0.000001128 18 6 0.000000463 -0.000001495 -0.000000770 19 6 0.000001117 0.000000821 -0.000000017 20 6 0.000000606 -0.000000898 -0.000000549 21 6 0.000000220 -0.000001428 -0.000000662 22 6 0.000000417 -0.000000871 -0.000000473 23 6 0.000000959 0.000000208 -0.000000147 24 6 0.000001334 0.000000739 -0.000000093 25 6 0.000001216 0.000000163 -0.000000250 26 6 -0.000000030 0.000000368 0.000000161 27 6 0.000000511 0.000001451 0.000000461 28 6 0.000000508 0.000001844 0.000000584 29 6 0.000000077 0.000001157 0.000000461 30 6 -0.000000419 0.000000082 0.000000149 31 6 -0.000000456 -0.000000272 -0.000000014 32 1 -0.000002774 0.000002925 0.000001990 33 1 -0.000002552 0.000000803 0.000001063 34 1 0.000000515 0.000000584 0.000000065 35 1 0.000000117 -0.000001698 -0.000000735 36 1 0.000000045 -0.000003260 -0.000001345 37 1 -0.000000266 -0.000002230 -0.000000847 38 1 0.000000061 -0.000001257 -0.000000540 39 1 0.000001831 0.000001558 0.000000140 40 1 0.000001516 0.000000562 -0.000000180 41 1 0.000000849 0.000002013 0.000000594 42 1 0.000000112 0.000001476 0.000000588 43 1 -0.000000821 -0.000000472 0.000000041 44 1 -0.000001843 -0.000000899 0.000000123 45 1 -0.000001482 -0.000000562 0.000000167 46 1 0.000002241 -0.000000187 -0.000000708 47 1 0.000002270 -0.000001625 -0.000001298 48 1 0.000001935 -0.000000622 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000020 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 27 39 DE= 1.82D-11 DEPred=-1.03D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00257 0.00289 0.00353 0.00655 Eigenvalues --- 0.00747 0.00986 0.00994 0.01386 0.01652 Eigenvalues --- 0.01755 0.01808 0.01878 0.02043 0.02101 Eigenvalues --- 0.02148 0.02158 0.02188 0.02197 0.02204 Eigenvalues --- 0.02210 0.02216 0.02227 0.02234 0.02245 Eigenvalues --- 0.02266 0.02268 0.02285 0.02287 0.02420 Eigenvalues --- 0.02488 0.02560 0.03123 0.03844 0.04522 Eigenvalues --- 0.04886 0.04945 0.05167 0.05490 0.05572 Eigenvalues --- 0.05662 0.05932 0.06745 0.06941 0.07489 Eigenvalues --- 0.07859 0.08518 0.08743 0.09434 0.12686 Eigenvalues --- 0.14679 0.15570 0.15805 0.15957 0.15988 Eigenvalues --- 0.15998 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16049 0.16313 0.17280 0.17860 Eigenvalues --- 0.19013 0.20031 0.21221 0.21997 0.22070 Eigenvalues --- 0.22697 0.22937 0.23121 0.23615 0.23925 Eigenvalues --- 0.24622 0.24692 0.24846 0.24953 0.25014 Eigenvalues --- 0.25115 0.25201 0.25767 0.25931 0.27121 Eigenvalues --- 0.27987 0.29404 0.30369 0.30434 0.31100 Eigenvalues --- 0.33261 0.33959 0.34411 0.34575 0.34618 Eigenvalues --- 0.34711 0.34754 0.34954 0.35402 0.35483 Eigenvalues --- 0.35494 0.35518 0.35544 0.35587 0.35604 Eigenvalues --- 0.35715 0.35813 0.36120 0.36255 0.37692 Eigenvalues --- 0.39052 0.39542 0.40168 0.42141 0.42569 Eigenvalues --- 0.43081 0.43917 0.45826 0.45923 0.46513 Eigenvalues --- 0.46706 0.47001 0.47221 0.47420 0.47580 Eigenvalues --- 0.48071 0.49568 0.50074 0.50770 0.52299 Eigenvalues --- 0.53008 0.53554 0.54169 0.56117 0.60124 Eigenvalues --- 0.64852 0.68401 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.97122375D-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= 1.41076293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D6 -0.88181 0.00000 0.00000 -0.00000 -0.00000 -0.88181 D7 -2.98004 -0.00000 0.00000 -0.00000 -0.00000 -2.98004 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 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-0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.065383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947832 6.665232 2 9 0 -2.011085 10.803290 2.889618 3 9 0 2.350933 9.528684 -0.056991 4 8 0 1.107016 8.410704 4.442774 5 7 0 1.133989 11.171127 5.057321 6 7 0 2.182984 10.901975 5.860195 7 7 0 2.700884 12.556643 4.412174 8 7 0 -0.483137 7.355952 6.490740 9 7 0 3.712758 4.224466 12.038972 10 6 0 3.095338 11.756946 5.438410 11 6 0 1.461335 12.153715 4.199001 12 6 0 -0.086782 10.393097 5.138055 13 6 0 -0.044952 9.172883 4.182941 14 6 0 -1.330282 8.308142 4.366303 15 6 0 -1.303729 7.079560 3.447143 16 6 0 -1.463339 7.861024 5.798932 17 6 0 -2.194666 7.256145 8.036031 18 6 0 -0.876018 7.013161 7.769760 19 6 0 2.938083 4.697821 11.320203 20 6 0 0.107445 6.424294 8.696809 21 6 0 -0.143010 6.371716 10.074294 22 6 0 0.779591 5.803407 10.938320 23 6 0 1.975741 5.285388 10.427481 24 6 0 2.242370 5.339977 9.055137 25 6 0 1.310127 5.907377 8.199179 26 6 0 0.061344 9.664371 2.744312 27 6 0 1.175571 9.352827 1.966134 28 6 0 1.266264 9.841963 0.672079 29 6 0 0.287215 10.640515 0.103484 30 6 0 -0.829293 10.957350 0.870822 31 6 0 -0.919825 10.467438 2.162859 32 1 0 4.075949 11.809891 5.889634 33 1 0 0.773205 12.537891 3.458353 34 1 0 0.973110 7.974696 5.303978 35 1 0 -2.195470 8.928506 4.118931 36 1 0 -2.751167 7.051735 8.938621 37 1 0 -1.057099 6.792205 10.479413 38 1 0 0.584369 5.765839 12.003946 39 1 0 3.171327 4.937223 8.667595 40 1 0 1.505749 5.947132 7.133914 41 1 0 1.965753 8.735907 2.374022 42 1 0 0.400656 11.001990 -0.911399 43 1 0 -1.628459 11.578199 0.483458 44 1 0 -0.935171 11.038185 4.903918 45 1 0 -0.171146 10.053147 6.171764 46 1 0 -0.415885 6.478991 3.655733 47 1 0 -2.191671 6.465498 3.611388 48 1 0 -1.283264 7.386185 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828568 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455316 3.837412 5.507700 2.828132 0.000000 6 N 5.988019 5.140455 6.076777 3.061571 1.348124 7 N 7.641805 5.253101 5.409661 4.441864 2.188842 8 N 2.555499 5.214100 7.458250 2.799152 4.384672 9 N 9.343795 12.639381 13.277861 9.056306 10.180844 10 C 7.260724 5.786307 5.976515 4.017717 2.082138 11 C 6.583816 3.949156 5.078941 3.767638 1.345119 12 C 4.072385 2.987753 5.803289 2.416289 1.449873 13 C 4.022142 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723335 3.831103 5.624386 2.928296 5.027531 16 C 1.734084 4.173855 7.184817 2.957709 4.272340 17 C 1.716941 6.253120 9.556354 5.014539 5.939676 18 C 2.539520 6.282455 8.831710 4.117571 5.355945 19 C 8.188670 11.525874 12.374268 8.027286 9.185975 20 C 3.984497 7.575437 9.555077 4.800185 6.068945 21 C 4.696626 8.645700 10.900878 6.118338 7.059398 22 C 6.071653 9.877667 11.715104 7.006948 7.970205 23 C 6.755329 10.156840 11.316823 6.807275 8.011810 24 C 6.293538 9.271099 10.029353 5.656171 7.156350 25 C 4.977571 7.949330 9.075322 4.518680 6.132647 26 C 5.240886 2.369222 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575779 4.072179 1.343947 4.036336 4.584160 29 C 7.801992 3.615414 2.349650 4.947077 5.053620 30 C 6.869145 2.344334 3.607736 4.795158 4.628925 31 C 5.549271 1.353449 4.062862 3.679165 3.618182 32 H 8.066232 6.860417 6.598632 4.739456 3.123442 33 H 6.731424 3.329350 4.888988 4.256077 2.134223 34 H 4.164953 4.768175 5.749197 0.974528 3.209968 35 H 2.834519 2.249450 6.202283 3.358483 4.122526 36 H 2.452789 7.156279 10.634271 6.078241 6.865007 37 H 4.417689 8.637353 11.406963 6.613920 7.305813 38 H 6.771035 10.732347 12.757192 8.027440 8.819004 39 H 7.120633 9.728985 9.893077 5.845987 7.486414 40 H 4.918572 7.346049 8.077807 3.670205 5.633877 41 H 6.582425 4.511668 2.585862 2.263387 3.717825 42 H 8.834451 4.505964 2.589252 5.990066 6.015979 43 H 7.292115 2.556657 4.508675 5.761253 5.358829 44 H 4.094468 2.295685 6.139030 3.359589 2.079094 45 H 3.531347 3.836740 6.740425 2.705683 2.048229 46 H 4.207430 4.672382 5.544387 2.582669 5.136409 47 H 3.481128 4.401137 6.593585 3.918720 5.940849 48 H 4.619309 3.528040 4.881539 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442485 0.000000 9 N 9.225325 11.340948 7.628539 0.000000 10 C 1.319571 1.359510 5.769023 10.034285 0.000000 11 C 2.201634 1.320710 5.661410 11.375720 2.088905 12 C 2.435627 3.602626 3.348299 10.005556 3.475080 13 C 3.281256 4.363714 2.969710 10.016208 4.256173 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853222 3.164371 10.350663 6.722713 16 C 4.748348 6.427495 1.301726 8.885641 6.007473 17 C 6.098374 8.074282 2.308077 7.753210 7.415456 18 C 5.303472 7.402555 1.381215 6.860018 6.611382 19 C 8.298999 10.466050 6.487998 1.157935 9.189748 20 C 5.692440 7.917685 2.466478 5.385868 6.926893 21 C 6.610003 8.854415 3.731792 4.830899 7.808907 22 C 7.331594 9.585830 4.877074 3.508269 8.429491 23 C 7.242176 9.464719 5.082445 2.596090 8.247751 24 C 6.414593 8.593462 4.250726 3.508515 7.415238 25 C 5.583792 7.777425 2.869308 4.832063 6.710163 26 C 3.967587 4.256075 4.434070 11.371723 4.565321 27 C 4.310272 4.309771 5.216405 11.584448 4.639180 28 C 5.374063 4.839001 6.564867 12.913089 5.452576 29 C 6.066466 5.297372 7.223492 13.976977 6.131346 30 C 5.828440 5.249863 6.683814 13.809037 6.074944 31 C 4.846291 4.746971 5.348139 12.568736 5.339813 32 H 2.099642 2.152052 6.401888 9.771639 1.080743 33 H 3.229944 2.150831 6.134025 12.303699 3.150048 34 H 3.215919 4.977424 1.977853 8.181078 4.339048 35 H 5.108565 6.101119 3.321217 10.943591 6.142780 36 H 6.974733 8.973160 3.350915 7.706357 8.280828 37 H 6.980367 9.174016 4.068999 5.637113 8.203847 38 H 8.165852 10.403348 5.836392 3.487675 9.236048 39 H 6.666078 8.739879 4.893267 3.488172 7.545995 40 H 5.160570 7.247196 2.520737 5.647836 6.257433 41 H 4.110041 4.392323 4.984847 10.808162 4.448945 42 H 7.002941 6.004034 8.298575 14.987226 6.939117 43 H 6.625230 5.927510 7.431458 14.701560 6.848194 44 H 3.264339 3.970948 4.034994 10.905916 4.128838 45 H 2.521807 4.196690 2.733851 9.136868 3.756415 46 H 5.583597 6.871994 2.968308 9.612870 6.585092 47 H 6.623976 7.853687 3.464486 10.531318 7.699993 48 H 6.029571 6.830817 4.169377 11.308685 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518775 1.506667 2.483359 17 C 7.216324 4.762553 4.810557 3.914175 4.677910 18 C 6.681230 4.355771 4.268530 3.669721 4.344233 19 C 10.415500 8.933361 8.936732 8.922448 9.254767 20 C 7.408749 5.334216 5.287057 4.936520 5.475379 21 C 8.397887 6.367192 6.524124 6.143332 6.765164 22 C 9.284912 7.447076 7.593970 7.342797 7.879500 23 C 9.286145 7.636801 7.628244 7.536890 7.918276 24 C 8.403516 6.804594 6.607670 6.599924 6.859341 25 C 7.418963 5.607452 5.350695 5.237019 5.548702 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593373 3.568862 2.536984 3.623738 3.675331 28 C 4.221544 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054502 4.348131 5.121316 5.137272 30 C 4.213673 4.367949 3.843129 4.414485 4.679719 31 C 3.557995 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181548 6.618922 7.568536 33 H 1.081515 2.856767 3.538035 4.810386 5.840134 34 H 4.350119 2.645669 1.931017 2.509190 3.071335 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138757 5.719087 5.868506 4.950108 5.679100 37 H 8.633184 6.514449 6.807175 6.304190 7.042458 38 H 10.123793 8.306770 8.554070 8.274224 8.860567 39 H 8.658531 7.269078 6.956824 7.080162 7.202004 40 H 6.865665 5.127009 4.638792 4.612712 4.771566 41 H 3.907224 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099528 5.431068 6.173095 6.106331 43 H 4.866550 5.044453 4.688199 5.085142 5.396909 44 H 2.735792 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001799 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758706 10.319310 6.777348 27 C 4.886683 7.252463 6.585221 10.595948 7.417492 28 C 6.136732 8.537698 7.935275 11.943187 8.798842 29 C 6.574811 8.974352 8.560526 12.967555 9.573613 30 C 5.854530 8.179449 7.946959 12.750074 9.092423 31 C 4.506643 6.814086 6.585689 11.490382 7.752084 32 H 6.803345 8.041408 7.146012 9.020386 7.254924 33 H 5.688017 7.593434 7.199362 11.312032 8.078412 34 H 2.488812 4.244435 3.228608 7.126990 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863352 6.983874 42 H 7.639941 10.041094 9.638630 13.992611 10.647016 43 H 6.488369 8.720212 8.631103 13.624535 9.850647 44 H 3.342808 5.069545 4.941394 9.816874 6.063090 45 H 2.571803 3.923436 3.505989 8.053151 4.429678 46 H 2.756897 4.791142 4.174001 8.553699 5.068463 47 H 2.695053 4.494729 4.395786 9.426817 5.581141 48 H 3.437681 5.711745 5.399111 10.229149 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086512 9.048287 7.955109 6.740181 27 C 8.738875 9.656878 9.422246 8.215532 7.123207 28 C 10.120787 11.042758 10.790441 9.565371 8.493534 29 C 10.854713 11.875762 11.752167 10.585387 9.433409 30 C 10.305480 11.423929 11.461636 10.391005 9.153368 31 C 8.942550 10.082158 10.175555 9.153896 7.886951 32 H 8.055107 8.510761 8.220224 7.432510 6.915450 33 H 9.090206 10.064950 10.129839 9.235388 8.168686 34 H 5.154725 6.041337 5.872643 4.756465 3.573454 35 H 6.798243 8.069776 8.394588 7.545733 6.169671 36 H 2.924835 4.245394 5.261211 5.280066 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129827 8.761529 7.499743 6.508677 42 H 11.934005 12.945451 12.795728 11.609571 10.477827 43 H 11.013545 12.184050 12.307450 11.285938 10.016279 44 H 7.009725 8.170515 8.489867 7.732978 6.498100 45 H 5.365023 6.456334 6.741793 6.029334 4.846853 46 H 6.425255 7.410914 7.280188 6.125131 4.893747 47 H 6.780484 7.934147 8.075834 7.110690 5.798440 48 H 7.825596 8.926425 8.915799 7.805231 6.523418 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462894 6.244194 7.014376 7.069420 33 H 3.045279 3.540234 3.908256 3.884761 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287356 8.326456 9.605251 10.008534 9.167159 37 H 8.326586 9.166107 10.530092 11.147940 10.474986 38 H 10.060464 10.675845 12.061965 12.863583 12.365139 39 H 8.191655 8.269836 9.571522 10.685956 10.631865 40 H 5.930665 6.197880 7.548667 8.540469 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347399 3.694105 4.800146 5.516439 5.289833 47 H 4.007579 4.730946 5.656622 5.990078 5.435395 48 H 2.667838 3.178190 3.938665 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967829 4.926362 0.000000 35 H 2.796748 7.125199 4.719858 3.514823 0.000000 36 H 7.805882 8.862611 8.517772 5.285141 5.201969 37 H 9.093473 8.520060 9.255171 5.683763 6.805541 38 H 11.009751 9.279359 10.905205 7.065390 8.938871 39 H 9.467439 7.467864 9.521416 5.037095 8.088460 40 H 7.143386 6.521205 7.581852 2.782694 5.628298 41 H 3.371846 5.124630 4.129532 3.185816 4.516368 42 H 3.388286 7.772679 4.646776 6.937084 6.028552 43 H 2.134559 7.862614 3.941954 6.556737 4.534208 44 H 2.799891 5.165123 2.693942 3.631328 2.579787 45 H 4.099204 4.604732 3.798467 2.526327 3.094645 46 H 4.288395 7.320204 6.177635 2.623576 3.062939 47 H 4.441999 8.546111 6.759281 3.893376 2.514761 48 H 3.111583 7.776572 5.647250 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709091 2.464153 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866396 10.171773 7.449327 5.535832 42 H 11.070746 12.231024 13.937617 11.671125 9.565558 43 H 9.656041 11.097356 13.092050 11.581045 9.260710 44 H 5.955540 7.009234 8.973128 8.261376 6.070404 45 H 4.829129 5.474897 7.277785 6.601059 4.538400 46 H 5.804351 6.860894 8.438114 6.353259 4.009151 47 H 5.388517 6.968770 8.867409 7.527456 5.133011 48 H 6.710711 8.105402 9.918123 8.070717 5.680596 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522592 6.479426 6.126629 4.755405 4.377773 47 H 4.895917 6.910538 6.020039 4.915170 4.848636 48 H 3.518306 5.183452 4.621831 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902467474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2582 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2876 1726. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000002932 -0.000001187 2 9 -0.000000969 -0.000001319 -0.000000291 3 9 0.000001024 0.000002860 0.000000888 4 8 0.000000413 0.000000885 0.000000231 5 7 -0.000001993 0.000000631 0.000000932 6 7 -0.000002107 0.000001477 0.000001126 7 7 -0.000002804 0.000002139 0.000001738 8 7 0.000000559 -0.000000871 -0.000000720 9 7 0.000001286 0.000001259 0.000000151 10 6 -0.000002635 0.000002243 0.000001580 11 6 -0.000002484 0.000001175 0.000001198 12 6 -0.000001360 -0.000000230 0.000000295 13 6 -0.000000142 -0.000000065 -0.000000016 14 6 0.000000491 -0.000001139 -0.000000575 15 6 0.000001833 -0.000000832 -0.000000854 16 6 0.000000512 -0.000001516 -0.000000722 17 6 0.000000042 -0.000002600 -0.000001100 18 6 0.000000437 -0.000001469 -0.000000728 19 6 0.000001026 0.000000850 -0.000000095 20 6 0.000000635 -0.000000924 -0.000000518 21 6 0.000000183 -0.000001447 -0.000000538 22 6 0.000000435 -0.000000931 -0.000000511 23 6 0.000001054 0.000000167 -0.000000161 24 6 0.000001399 0.000000739 0.000000079 25 6 0.000001285 0.000000170 -0.000000298 26 6 -0.000000015 0.000000415 0.000000146 27 6 0.000000470 0.000001466 0.000000477 28 6 0.000000552 0.000001804 0.000000609 29 6 0.000000059 0.000001169 0.000000451 30 6 -0.000000472 0.000000091 0.000000191 31 6 -0.000000471 -0.000000274 0.000000035 32 1 -0.000002814 0.000002919 0.000001965 33 1 -0.000002607 0.000000809 0.000000999 34 1 0.000000492 0.000000533 0.000000111 35 1 0.000000144 -0.000001751 -0.000000745 36 1 0.000000034 -0.000003262 -0.000001349 37 1 -0.000000285 -0.000002275 -0.000000861 38 1 0.000000028 -0.000001284 -0.000000548 39 1 0.000001819 0.000001615 0.000000131 40 1 0.000001532 0.000000608 -0.000000208 41 1 0.000000854 0.000002006 0.000000581 42 1 0.000000115 0.000001483 0.000000562 43 1 -0.000000812 -0.000000469 0.000000029 44 1 -0.000001852 -0.000000905 0.000000141 45 1 -0.000001465 -0.000000563 0.000000177 46 1 0.000002252 -0.000000209 -0.000000708 47 1 0.000002280 -0.000001624 -0.000001300 48 1 0.000001930 -0.000000621 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000047 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 27 40 DE= -1.46D-11 DEPred=-3.07D-12 R= 4.75D+00 Trust test= 4.75D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00263 0.00337 0.00494 0.00655 Eigenvalues --- 0.00757 0.00988 0.01059 0.01450 0.01655 Eigenvalues --- 0.01754 0.01805 0.01885 0.02046 0.02101 Eigenvalues --- 0.02148 0.02159 0.02189 0.02197 0.02204 Eigenvalues --- 0.02210 0.02217 0.02228 0.02234 0.02245 Eigenvalues --- 0.02267 0.02268 0.02287 0.02311 0.02420 Eigenvalues --- 0.02489 0.02601 0.03125 0.03859 0.04526 Eigenvalues --- 0.04880 0.05047 0.05216 0.05525 0.05578 Eigenvalues --- 0.05666 0.05948 0.06745 0.06950 0.07801 Eigenvalues --- 0.07980 0.08505 0.08758 0.09477 0.12707 Eigenvalues --- 0.14868 0.15674 0.15781 0.15961 0.15990 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16070 0.16321 0.17265 0.17916 Eigenvalues --- 0.19101 0.20117 0.21363 0.22005 0.22091 Eigenvalues --- 0.22707 0.22949 0.23155 0.23660 0.23940 Eigenvalues --- 0.24627 0.24701 0.24848 0.24964 0.25042 Eigenvalues --- 0.25111 0.25206 0.25774 0.25921 0.27139 Eigenvalues --- 0.28088 0.29396 0.30429 0.30582 0.31239 Eigenvalues --- 0.33272 0.34052 0.34492 0.34578 0.34692 Eigenvalues --- 0.34714 0.34761 0.34964 0.35403 0.35491 Eigenvalues --- 0.35497 0.35525 0.35545 0.35590 0.35638 Eigenvalues --- 0.35722 0.35818 0.36126 0.36400 0.37966 Eigenvalues --- 0.39223 0.39632 0.40275 0.42175 0.42567 Eigenvalues --- 0.43063 0.43947 0.45826 0.45954 0.46536 Eigenvalues --- 0.46815 0.47026 0.47324 0.47487 0.47651 Eigenvalues --- 0.48075 0.49683 0.50186 0.51939 0.52501 Eigenvalues --- 0.53062 0.53573 0.54190 0.56115 0.60101 Eigenvalues --- 0.64952 0.68477 1.30405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.43946840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46177052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 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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 0.000028 0.000004 NO Predicted change in Energy=-1.842110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947821 6.665230 2 9 0 -2.011083 10.803298 2.889622 3 9 0 2.350921 9.528673 -0.056998 4 8 0 1.107009 8.410697 4.442770 5 7 0 1.134003 11.171116 5.057320 6 7 0 2.182989 10.901960 5.860202 7 7 0 2.700913 12.556616 4.412176 8 7 0 -0.483140 7.355959 6.490742 9 7 0 3.712769 4.224494 12.038976 10 6 0 3.095353 11.756922 5.438419 11 6 0 1.461362 12.153696 4.198998 12 6 0 -0.086776 10.393097 5.138053 13 6 0 -0.044956 9.172882 4.182939 14 6 0 -1.330289 8.308147 4.366305 15 6 0 -1.303747 7.079568 3.447142 16 6 0 -1.463344 7.861027 5.798934 17 6 0 -2.194672 7.256133 8.036028 18 6 0 -0.876022 7.013160 7.769760 19 6 0 2.938092 4.697843 11.320206 20 6 0 0.107444 6.424297 8.696809 21 6 0 -0.143031 6.371677 10.074290 22 6 0 0.779573 5.803373 10.938315 23 6 0 1.975747 5.285403 10.427483 24 6 0 2.242396 5.340035 9.055144 25 6 0 1.310149 5.907429 8.199186 26 6 0 0.061339 9.664370 2.744310 27 6 0 1.175564 9.352821 1.966130 28 6 0 1.266255 9.841957 0.672074 29 6 0 0.287209 10.640514 0.103482 30 6 0 -0.829296 10.957354 0.870823 31 6 0 -0.919827 10.467441 2.162860 32 1 0 4.075962 11.809861 5.889649 33 1 0 0.773239 12.537874 3.458343 34 1 0 0.973104 7.974694 5.303976 35 1 0 -2.195475 8.928517 4.118938 36 1 0 -2.751174 7.051719 8.938616 37 1 0 -1.057140 6.792127 10.479404 38 1 0 0.584334 5.765773 12.003938 39 1 0 3.171371 4.937318 8.667608 40 1 0 1.505789 5.947216 7.133925 41 1 0 1.965743 8.735897 2.374015 42 1 0 0.400649 11.001989 -0.911401 43 1 0 -1.628459 11.578207 0.483461 44 1 0 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6.253126 9.556355 5.014541 5.939686 18 C 2.539520 6.282457 8.831711 4.117571 5.355943 19 C 8.188671 11.525869 12.374266 8.027283 9.185953 20 C 3.984498 7.575437 9.555076 4.800184 6.068936 21 C 4.696625 8.645712 10.900890 6.118351 7.059420 22 C 6.071652 9.877676 11.715115 7.006958 7.970218 23 C 6.755330 10.156837 11.316821 6.807273 8.011791 24 C 6.293540 9.271084 10.029337 5.656153 7.156300 25 C 4.977574 7.949314 9.075306 4.518659 6.132597 26 C 5.240890 2.369221 3.620487 2.355820 2.961572 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584161 29 C 7.801996 3.615414 2.349650 4.947077 5.053623 30 C 6.869151 2.344334 3.607736 4.795158 4.628930 31 C 5.549278 1.353449 4.062862 3.679164 3.618187 32 H 8.066239 6.860427 6.598652 4.739457 3.123442 33 H 6.731447 3.329362 4.888967 4.256065 2.134222 34 H 4.164954 4.768174 5.749198 0.974528 3.209960 35 H 2.834519 2.249450 6.202285 3.358482 4.122527 36 H 2.452787 7.156285 10.634273 6.078243 6.865019 37 H 4.417687 8.637378 11.406987 6.613945 7.305864 38 H 6.771034 10.732363 12.757210 8.027458 8.819034 39 H 7.120636 9.728961 9.893049 5.845956 7.486339 40 H 4.918576 7.346022 8.077776 3.670161 5.633795 41 H 6.582427 4.511668 2.585862 2.263388 3.717823 42 H 8.834455 4.505964 2.589252 5.990066 6.015983 43 H 7.292121 2.556657 4.508675 5.761253 5.358835 44 H 4.094491 2.295684 6.139025 3.359589 2.079095 45 H 3.531362 3.836737 6.740425 2.705685 2.048228 46 H 4.207420 4.672379 5.544384 2.582670 5.136408 47 H 3.481112 4.401134 6.593585 3.918721 5.940849 48 H 4.619300 3.528034 4.881540 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481065 6.442473 0.000000 9 N 9.225292 11.340907 7.628540 0.000000 10 C 1.319571 1.359510 5.769009 10.034242 0.000000 11 C 2.201634 1.320710 5.661401 11.375691 2.088905 12 C 2.435626 3.602627 3.348295 10.005546 3.475080 13 C 3.281259 4.363713 2.969708 10.016204 4.256175 14 C 4.615487 5.856806 2.477409 10.048808 5.712248 15 C 5.708841 6.853221 3.164378 10.350675 6.722715 16 C 4.748344 6.427494 1.301726 8.885642 6.007469 17 C 6.098376 8.074290 2.308076 7.753212 7.415459 18 C 5.303464 7.402549 1.381215 6.860019 6.611373 19 C 8.298969 10.466013 6.487999 1.157935 9.189708 20 C 5.692424 7.917669 2.466479 5.385868 6.926874 21 C 6.610020 8.854435 3.731796 4.830898 7.808923 22 C 7.331602 9.585839 4.877077 3.508269 8.429498 23 C 7.242148 9.464688 5.082446 2.596090 8.247716 24 C 6.414529 8.593394 4.250724 3.508515 7.415165 25 C 5.583729 7.777361 2.869305 4.832063 6.710093 26 C 3.967595 4.256079 4.434069 11.371719 4.565330 27 C 4.310283 4.309772 5.216404 11.584445 4.639190 28 C 5.374075 4.839006 6.564866 12.913085 5.452590 29 C 6.066478 5.297382 7.223491 13.976973 6.131361 30 C 5.828451 5.249875 6.683813 13.809033 6.074958 31 C 4.846299 4.746981 5.348138 12.568731 5.339824 32 H 2.099642 2.152052 6.401872 9.771588 1.080743 33 H 3.229944 2.150831 6.134017 12.303673 3.150048 34 H 3.215913 4.977413 1.977850 8.181075 4.339039 35 H 5.108564 6.101123 3.321217 10.943590 6.142781 36 H 6.974737 8.973171 3.350915 7.706360 8.280833 37 H 6.980415 9.174069 4.069006 5.637112 8.203896 38 H 8.165880 10.403379 5.836396 3.487674 9.236076 39 H 6.665986 8.739778 4.893263 3.488173 7.545888 40 H 5.160471 7.247096 2.520730 5.647836 6.257327 41 H 4.110052 4.392319 4.984847 10.808160 4.448953 42 H 7.002954 6.004045 8.298575 14.987223 6.939133 43 H 6.625240 5.927525 7.431457 14.701556 6.848208 44 H 3.264337 3.970949 4.034994 10.905907 4.128837 45 H 2.521803 4.196689 2.733846 9.136858 3.756412 46 H 5.583600 6.871991 2.968316 9.612886 6.585093 47 H 6.623977 7.853687 3.464494 10.531334 7.699994 48 H 6.029576 6.830818 4.169383 11.308697 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762565 4.810561 3.914174 4.677905 18 C 6.681229 4.355774 4.268531 3.669722 4.344236 19 C 10.415473 8.933351 8.936729 8.922450 9.254779 20 C 7.408739 5.334214 5.287057 4.936521 5.475385 21 C 8.397909 6.367214 6.524138 6.143337 6.765164 22 C 9.284925 7.447091 7.593981 7.342802 7.879503 23 C 9.286122 7.636793 7.628241 7.536892 7.918287 24 C 8.403461 6.804563 6.607653 6.599923 6.859358 25 C 7.418910 5.607420 5.350676 5.237017 5.548719 26 C 3.205141 2.506589 1.523979 2.531173 3.006432 27 C 3.593367 3.568862 2.536984 3.623738 3.675331 28 C 4.221539 4.698874 3.806981 4.768852 4.683664 29 C 4.521239 5.054501 4.348131 5.121317 5.137270 30 C 4.213680 4.367948 3.843129 4.414485 4.679717 31 C 3.558001 3.090514 2.553821 3.112266 3.643414 32 H 3.132516 4.460998 5.181552 6.618922 7.568539 33 H 1.081515 2.856767 3.538029 4.810386 5.840128 34 H 4.350107 2.645666 1.931016 2.509191 3.071340 35 H 4.876540 2.762282 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868511 4.950107 5.679094 37 H 8.633237 6.514494 6.807201 6.304198 7.042453 38 H 10.123825 8.306798 8.554088 8.274230 8.860567 39 H 8.658448 7.269030 6.956796 7.080158 7.202026 40 H 6.865579 5.126951 4.638755 4.612706 4.771591 41 H 3.907213 3.820871 2.739721 3.875051 3.818978 42 H 5.344878 6.099527 5.431068 6.173096 6.106329 43 H 4.866559 5.044453 4.688199 5.085142 5.396906 44 H 2.735795 1.091203 2.188984 2.810391 4.234235 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001794 4.198312 2.769945 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239772 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758708 10.319306 6.777348 27 C 4.886683 7.252465 6.585222 10.595946 7.417491 28 C 6.136733 8.537700 7.935275 11.943185 8.798842 29 C 6.574812 8.974355 8.560527 12.967552 9.573613 30 C 5.854531 8.179453 7.946961 12.750070 9.092422 31 C 4.506644 6.814091 6.585690 11.490378 7.752084 32 H 6.803340 8.041407 7.145999 9.020338 7.254900 33 H 5.688020 7.593450 7.199364 11.312009 8.078405 34 H 2.488811 4.244437 3.228608 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818127 2.734844 2.724671 4.588556 2.160833 38 H 6.861862 5.068369 4.649395 2.673600 3.405609 39 H 6.185300 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027464 2.685804 4.597539 2.150716 41 H 4.924846 7.180331 6.336996 9.863350 6.983874 42 H 7.639942 10.041097 9.638632 13.992608 10.647016 43 H 6.488370 8.720217 8.631105 13.624531 9.850647 44 H 3.342816 5.069563 4.941402 9.816868 6.063093 45 H 2.571804 3.923449 3.505992 8.053143 4.429676 46 H 2.756897 4.791137 4.174005 8.553714 5.068471 47 H 2.695052 4.494721 4.395788 9.426832 5.581148 48 H 3.437681 5.711741 5.399113 10.229160 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386970 0.000000 26 C 8.038171 9.086522 9.048285 7.955093 6.740164 27 C 8.738888 9.656889 9.422244 8.215516 7.123189 28 C 10.120800 11.042768 10.790439 9.565355 8.493518 29 C 10.854726 11.875772 11.752164 10.585371 9.433394 30 C 10.305493 11.423939 11.461633 10.390990 9.153353 31 C 8.942562 10.082168 10.175552 9.153881 7.886935 32 H 8.055120 8.510764 8.220182 7.432427 6.915373 33 H 9.090230 10.064965 10.129821 9.235339 8.168639 34 H 5.154737 6.041347 5.872640 4.756448 3.573433 35 H 6.798247 8.069779 8.394588 7.545729 6.169667 36 H 2.924828 4.245390 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326505 9.129838 8.761527 7.499727 6.508659 42 H 11.934018 12.945462 12.795725 11.609556 10.477812 43 H 11.013558 12.184060 12.307447 11.285923 10.016265 44 H 7.009751 8.170534 8.489862 7.732953 6.498073 45 H 5.365048 6.456352 6.741787 6.029303 4.846820 46 H 6.425257 7.410919 7.280202 6.125153 4.893768 47 H 6.780478 7.934146 8.075848 7.110716 5.798466 48 H 7.825597 8.926430 8.915809 7.805246 6.523432 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532946 5.462908 6.244212 7.014396 7.069437 33 H 3.045270 3.540216 3.908238 3.884751 3.429493 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022253 4.969790 5.021806 4.066064 36 H 7.287359 8.326458 9.605253 10.008537 9.167164 37 H 8.326612 9.166131 10.530117 11.147964 10.475011 38 H 10.060482 10.675863 12.061983 12.863601 12.365157 39 H 8.191628 8.269808 9.571495 10.685929 10.631840 40 H 5.930632 6.197847 7.548636 8.540440 8.353475 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347397 3.694103 4.800143 5.516436 5.289829 47 H 4.007578 4.730946 5.656621 5.990077 5.435392 48 H 2.667836 3.178191 3.938665 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434364 4.967821 4.926349 0.000000 35 H 2.796750 7.125200 4.719863 3.514823 0.000000 36 H 7.805887 8.862613 8.517792 5.285143 5.201968 37 H 9.093498 8.520108 9.255225 5.683785 6.805549 38 H 11.009769 9.279385 10.905238 7.065406 8.938876 39 H 9.467413 7.467743 9.521340 5.037067 8.088454 40 H 7.143357 6.521091 7.581775 2.782649 5.628290 41 H 3.371846 5.124643 4.129511 3.185818 4.516370 42 H 3.388286 7.772700 4.646766 6.937084 6.028554 43 H 2.134559 7.862631 3.941959 6.556737 4.534210 44 H 2.799888 5.165122 2.693947 3.631327 2.579789 45 H 4.099203 4.604729 3.798468 2.526326 3.094640 46 H 4.288392 7.320207 6.177625 2.623584 3.062939 47 H 4.441997 8.546112 6.759278 3.893380 2.514761 48 H 3.111579 7.776579 5.647243 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304597 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753795 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866420 10.171791 7.449298 5.535797 42 H 11.070749 12.231048 13.937636 11.671099 9.565529 43 H 9.656047 11.097381 13.092068 11.581020 9.260683 44 H 5.955560 7.009282 8.973159 8.261334 6.070355 45 H 4.829143 5.474946 7.277816 6.601012 4.538341 46 H 5.804345 6.860890 8.438115 6.353287 4.009184 47 H 5.388507 6.968752 8.867401 7.527492 5.133054 48 H 6.710705 8.105399 9.918125 8.070737 5.680616 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506961 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522591 6.479422 6.126625 4.755407 4.377776 47 H 4.895918 6.910537 6.020037 4.915172 4.848636 48 H 3.518309 5.183449 4.621826 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904211737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000014 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3060 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2100 289. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000002928 -0.000001231 2 9 -0.000001054 -0.000001286 -0.000000262 3 9 0.000000958 0.000002875 0.000000935 4 8 0.000000441 0.000000885 0.000000236 5 7 -0.000002265 0.000000827 0.000000853 6 7 -0.000001936 0.000001375 0.000001237 7 7 -0.000003081 0.000002133 0.000001715 8 7 0.000000699 -0.000000922 -0.000000444 9 7 0.000001318 0.000001223 0.000000181 10 6 -0.000002488 0.000002221 0.000001581 11 6 -0.000002442 0.000001149 0.000001089 12 6 -0.000001237 -0.000000236 0.000000227 13 6 -0.000000093 -0.000000147 0.000000164 14 6 0.000000646 -0.000000989 -0.000000595 15 6 0.000001737 -0.000000935 -0.000000894 16 6 0.000000246 -0.000001504 -0.000000734 17 6 0.000000232 -0.000002613 -0.000001127 18 6 0.000000450 -0.000001506 -0.000000754 19 6 0.000001102 0.000000824 -0.000000041 20 6 0.000000541 -0.000000875 -0.000000544 21 6 0.000000215 -0.000001405 -0.000000654 22 6 0.000000321 -0.000000817 -0.000000459 23 6 0.000001001 0.000000178 -0.000000086 24 6 0.000001294 0.000000773 -0.000000249 25 6 0.000001303 0.000000104 -0.000000257 26 6 0.000000044 0.000000380 0.000000110 27 6 0.000000484 0.000001428 0.000000510 28 6 0.000000564 0.000001843 0.000000485 29 6 0.000000064 0.000001164 0.000000487 30 6 -0.000000431 0.000000082 0.000000165 31 6 -0.000000459 -0.000000247 -0.000000104 32 1 -0.000002780 0.000002908 0.000002003 33 1 -0.000002537 0.000000832 0.000001104 34 1 0.000000483 0.000000558 0.000000049 35 1 0.000000113 -0.000001753 -0.000000740 36 1 0.000000040 -0.000003288 -0.000001343 37 1 -0.000000257 -0.000002223 -0.000000832 38 1 0.000000052 -0.000001245 -0.000000522 39 1 0.000001852 0.000001542 0.000000130 40 1 0.000001523 0.000000550 -0.000000182 41 1 0.000000840 0.000002009 0.000000613 42 1 0.000000125 0.000001473 0.000000586 43 1 -0.000000830 -0.000000469 0.000000051 44 1 -0.000001857 -0.000000921 0.000000166 45 1 -0.000001518 -0.000000583 0.000000186 46 1 0.000002278 -0.000000192 -0.000000700 47 1 0.000002302 -0.000001616 -0.000001299 48 1 0.000001942 -0.000000637 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 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= 3.14D-11 DEPred=-1.84D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00146 0.00255 0.00292 0.00342 0.00632 Eigenvalues --- 0.00743 0.00991 0.01010 0.01400 0.01653 Eigenvalues --- 0.01758 0.01801 0.01883 0.02042 0.02101 Eigenvalues --- 0.02148 0.02157 0.02187 0.02197 0.02204 Eigenvalues --- 0.02209 0.02216 0.02227 0.02234 0.02245 Eigenvalues --- 0.02266 0.02268 0.02287 0.02296 0.02422 Eigenvalues --- 0.02488 0.02557 0.03121 0.03838 0.04525 Eigenvalues --- 0.04896 0.04949 0.05171 0.05474 0.05575 Eigenvalues --- 0.05663 0.05934 0.06740 0.06926 0.07530 Eigenvalues --- 0.07875 0.08508 0.08754 0.09429 0.12701 Eigenvalues --- 0.14570 0.15576 0.15838 0.15958 0.15989 Eigenvalues --- 0.15998 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16062 0.16327 0.17289 0.17887 Eigenvalues --- 0.19042 0.20033 0.21230 0.22000 0.22075 Eigenvalues --- 0.22718 0.22937 0.23129 0.23618 0.23980 Eigenvalues --- 0.24625 0.24688 0.24827 0.24957 0.25057 Eigenvalues --- 0.25123 0.25217 0.25843 0.25928 0.27305 Eigenvalues --- 0.27984 0.29423 0.30338 0.30428 0.31084 Eigenvalues --- 0.33273 0.34005 0.34430 0.34575 0.34617 Eigenvalues --- 0.34716 0.34750 0.34952 0.35403 0.35492 Eigenvalues --- 0.35499 0.35521 0.35544 0.35588 0.35597 Eigenvalues --- 0.35739 0.35823 0.36130 0.36279 0.37712 Eigenvalues --- 0.39114 0.39598 0.40174 0.42141 0.42569 Eigenvalues --- 0.43083 0.43935 0.45821 0.45885 0.46536 Eigenvalues --- 0.46711 0.47001 0.47178 0.47464 0.47589 Eigenvalues --- 0.48075 0.49581 0.50119 0.50745 0.52447 Eigenvalues --- 0.53014 0.53548 0.54186 0.56109 0.60109 Eigenvalues --- 0.64797 0.68423 1.30404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.82189163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45682393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 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0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.442575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963015 7.947840 6.665233 2 9 0 -2.011086 10.803287 2.889617 3 9 0 2.350935 9.528687 -0.056990 4 8 0 1.107018 8.410706 4.442775 5 7 0 1.133986 11.171129 5.057321 6 7 0 2.182981 10.901979 5.860195 7 7 0 2.700879 12.556648 4.412175 8 7 0 -0.483137 7.355949 6.490739 9 7 0 3.712756 4.224460 12.038970 10 6 0 3.095333 11.756952 5.438411 11 6 0 1.461330 12.153718 4.199002 12 6 0 -0.086784 10.393097 5.138055 13 6 0 -0.044952 9.172883 4.182941 14 6 0 -1.330280 8.308139 4.366302 15 6 0 -1.303724 7.079557 3.447144 16 6 0 -1.463338 7.861023 5.798932 17 6 0 -2.194664 7.256152 8.036033 18 6 0 -0.876018 7.013161 7.769760 19 6 0 2.938081 4.697816 11.320201 20 6 0 0.107445 6.424293 8.696809 21 6 0 -0.143005 6.371724 10.074295 22 6 0 0.779595 5.803414 10.938320 23 6 0 1.975740 5.285384 10.427480 24 6 0 2.242364 5.339964 9.055134 25 6 0 1.310122 5.907365 8.199177 26 6 0 0.061345 9.664371 2.744312 27 6 0 1.175573 9.352828 1.966135 28 6 0 1.266265 9.841965 0.672079 29 6 0 0.287216 10.640516 0.103485 30 6 0 -0.829293 10.957349 0.870822 31 6 0 -0.919825 10.467436 2.162858 32 1 0 4.075945 11.809898 5.889634 33 1 0 0.773199 12.537894 3.458355 34 1 0 0.973110 7.974697 5.303978 35 1 0 -2.195469 8.928502 4.118928 36 1 0 -2.751163 7.051746 8.938624 37 1 0 -1.057090 6.792222 10.479415 38 1 0 0.584377 5.765854 12.003948 39 1 0 3.171317 4.937201 8.667592 40 1 0 1.505741 5.947113 7.133911 41 1 0 1.965755 8.735910 2.374023 42 1 0 0.400658 11.001991 -0.911399 43 1 0 -1.628459 11.578197 0.483457 44 1 0 -0.935175 11.038183 4.903918 45 1 0 -0.171147 10.053147 6.171764 46 1 0 -0.415879 6.478989 3.655735 47 1 0 -2.191665 6.465493 3.611388 48 1 0 -1.283257 7.386181 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828564 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455309 3.837411 5.507700 2.828132 0.000000 6 N 5.988012 5.140454 6.076776 3.061570 1.348124 7 N 7.641798 5.253100 5.409661 4.441865 2.188842 8 N 2.555499 5.214101 7.458251 2.799153 4.384675 9 N 9.343795 12.639382 13.277862 9.056307 10.180849 10 C 7.260717 5.786306 5.976514 4.017717 2.082138 11 C 6.583808 3.949155 5.078942 3.767639 1.345119 12 C 4.072378 2.987753 5.803289 2.416288 1.449873 13 C 4.022139 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882737 2.440653 3.840160 15 C 3.723340 3.831104 5.624386 2.928295 5.027531 16 C 1.734083 4.173854 7.184818 2.957709 4.272339 17 C 1.716941 6.253117 9.556354 5.014538 5.939670 18 C 2.539520 6.282454 8.831711 4.117571 5.355944 19 C 8.188670 11.525875 12.374269 8.027287 9.185979 20 C 3.984497 7.575437 9.555077 4.800186 6.068947 21 C 4.696626 8.645697 10.900876 6.118335 7.059393 22 C 6.071653 9.877665 11.715102 7.006945 7.970202 23 C 6.755329 10.156841 11.316824 6.807276 8.011814 24 C 6.293537 9.271102 10.029356 5.656175 7.156361 25 C 4.977571 7.949333 9.075326 4.518685 6.132658 26 C 5.240883 2.369222 3.620487 2.355820 2.961569 27 C 6.417432 3.620973 2.346366 2.650669 3.586556 28 C 7.575778 4.072179 1.343947 4.036337 4.584160 29 C 7.801990 3.615414 2.349650 4.947077 5.053619 30 C 6.869143 2.344334 3.607736 4.795158 4.628925 31 C 5.549268 1.353449 4.062862 3.679165 3.618182 32 H 8.066226 6.860416 6.598630 4.739455 3.123442 33 H 6.731416 3.329349 4.888990 4.256078 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209969 35 H 2.834518 2.249450 6.202282 3.358483 4.122527 36 H 2.452789 7.156275 10.634271 6.078239 6.865000 37 H 4.417689 8.637348 11.406958 6.613914 7.305802 38 H 6.771036 10.732343 12.757188 8.027436 8.818996 39 H 7.120633 9.728991 9.893083 5.845994 7.486430 40 H 4.918571 7.346055 8.077814 3.670215 5.633895 41 H 6.582425 4.511668 2.585862 2.263388 3.717825 42 H 8.834449 4.505964 2.589252 5.990066 6.015979 43 H 7.292111 2.556657 4.508675 5.761253 5.358828 44 H 4.094458 2.295685 6.139031 3.359589 2.079094 45 H 3.531339 3.836740 6.740425 2.705682 2.048228 46 H 4.207434 4.672384 5.544389 2.582668 5.136409 47 H 3.481136 4.401138 6.593585 3.918720 5.940849 48 H 4.619314 3.528042 4.881538 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442488 0.000000 9 N 9.225331 11.340955 7.628539 0.000000 10 C 1.319571 1.359510 5.769027 10.034292 0.000000 11 C 2.201634 1.320710 5.661413 11.375726 2.088905 12 C 2.435627 3.602626 3.348301 10.005559 3.475080 13 C 3.281255 4.363714 2.969711 10.016209 4.256173 14 C 4.615487 5.856805 2.477408 10.048805 5.712248 15 C 5.708838 6.853221 3.164368 10.350658 6.722713 16 C 4.748348 6.427495 1.301726 8.885641 6.007472 17 C 6.098369 8.074277 2.308077 7.753210 7.415451 18 C 5.303472 7.402554 1.381215 6.860018 6.611382 19 C 8.299005 10.466056 6.487998 1.157935 9.189755 20 C 5.692442 7.917687 2.466478 5.385867 6.926896 21 C 6.609997 8.854409 3.731791 4.830899 7.808901 22 C 7.331590 9.585827 4.877073 3.508269 8.429488 23 C 7.242181 9.464724 5.082445 2.596090 8.247757 24 C 6.414606 8.593476 4.250727 3.508515 7.415253 25 C 5.583805 7.777438 2.869309 4.832063 6.710177 26 C 3.967586 4.256075 4.434071 11.371724 4.565320 27 C 4.310271 4.309771 5.216406 11.584449 4.639180 28 C 5.374061 4.839001 6.564867 12.913089 5.452575 29 C 6.066465 5.297371 7.223492 13.976978 6.131345 30 C 5.828439 5.249862 6.683814 13.809038 6.074942 31 C 4.846290 4.746970 5.348140 12.568736 5.339812 32 H 2.099642 2.152052 6.401892 9.771648 1.080743 33 H 3.229944 2.150831 6.134027 12.303704 3.150048 34 H 3.215920 4.977426 1.977854 8.181078 4.339050 35 H 5.108565 6.101119 3.321218 10.943591 6.142780 36 H 6.974726 8.973152 3.350915 7.706357 8.280820 37 H 6.980355 9.174003 4.068998 5.637113 8.203833 38 H 8.165844 10.403340 5.836391 3.487675 9.236040 39 H 6.666098 8.739900 4.893267 3.488172 7.546018 40 H 5.160591 7.247217 2.520739 5.647836 6.257456 41 H 4.110041 4.392324 4.984848 10.808163 4.448945 42 H 7.002939 6.004033 8.298576 14.987227 6.939115 43 H 6.625229 5.927508 7.431458 14.701561 6.848192 44 H 3.264339 3.970948 4.034995 10.905918 4.128838 45 H 2.521807 4.196689 2.733854 9.136870 3.756415 46 H 5.583596 6.871994 2.968303 9.612864 6.585091 47 H 6.623976 7.853687 3.464483 10.531313 7.699993 48 H 6.029570 6.830816 4.169375 11.308680 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956867 2.518774 1.506667 2.483359 17 C 7.216318 4.762548 4.810555 3.914175 4.677912 18 C 6.681230 4.355770 4.268529 3.669721 4.344233 19 C 10.415505 8.933363 8.936733 8.922447 9.254763 20 C 7.408750 5.334216 5.287057 4.936519 5.475377 21 C 8.397881 6.367187 6.524121 6.143331 6.765163 22 C 9.284909 7.447072 7.593968 7.342796 7.879498 23 C 9.286149 7.636803 7.628244 7.536889 7.918272 24 C 8.403527 6.804601 6.607673 6.599924 6.859336 25 C 7.418974 5.607459 5.350699 5.237019 5.548697 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593374 3.568862 2.536984 3.623738 3.675332 28 C 4.221544 4.698875 3.806982 4.768852 4.683666 29 C 4.521237 5.054502 4.348131 5.121317 5.137273 30 C 4.213673 4.367949 3.843129 4.414485 4.679721 31 C 3.557995 3.090514 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181548 6.618921 7.568535 33 H 1.081515 2.856767 3.538036 4.810386 5.840135 34 H 4.350120 2.645669 1.931017 2.509189 3.071333 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138749 5.719080 5.868503 4.950108 5.679103 37 H 8.633172 6.514439 6.807169 6.304188 7.042459 38 H 10.123785 8.306764 8.554066 8.274223 8.860567 39 H 8.658549 7.269089 6.956830 7.080162 7.201997 40 H 6.865683 5.127022 4.638800 4.612713 4.771559 41 H 3.907225 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099528 5.431068 6.173095 6.106333 43 H 4.866549 5.044453 4.688199 5.085142 5.396911 44 H 2.735792 1.091203 2.188984 2.810387 4.234234 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001799 4.198311 2.769945 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236297 5.758706 10.319310 6.777349 27 C 4.886683 7.252462 6.585221 10.595949 7.417492 28 C 6.136732 8.537697 7.935275 11.943188 8.798843 29 C 6.574811 8.974351 8.560526 12.967556 9.573614 30 C 5.854530 8.179447 7.946959 12.750074 9.092423 31 C 4.506643 6.814084 6.585688 11.490383 7.752084 32 H 6.803344 8.041403 7.146012 9.020394 7.254927 33 H 5.688016 7.593428 7.199361 11.312037 8.078413 34 H 2.488811 4.244434 3.228607 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776327 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863353 6.983875 42 H 7.639941 10.041093 9.638630 13.992612 10.647016 43 H 6.488368 8.720210 8.631103 13.624535 9.850647 44 H 3.342806 5.069538 4.941392 9.816876 6.063090 45 H 2.571802 3.923430 3.505987 8.053153 4.429678 46 H 2.756897 4.791144 4.173999 8.553693 5.068459 47 H 2.695053 4.494734 4.395786 9.426812 5.581139 48 H 3.437681 5.711747 5.399110 10.229144 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038155 9.086509 9.048288 7.955113 6.740185 27 C 8.738873 9.656876 9.422247 8.215536 7.123211 28 C 10.120785 11.042756 10.790442 9.565375 8.493538 29 C 10.854710 11.875759 11.752167 10.585390 9.433413 30 C 10.305478 11.423927 11.461637 10.391009 9.153372 31 C 8.942547 10.082156 10.175556 9.153900 7.886954 32 H 8.055102 8.510758 8.220230 7.432527 6.915465 33 H 9.090201 10.064947 10.129843 9.235398 8.168696 34 H 5.154722 6.041335 5.872643 4.756468 3.573459 35 H 6.798243 8.069776 8.394588 7.545733 6.169672 36 H 2.924836 4.245394 5.261211 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129824 8.761529 7.499747 6.508681 42 H 11.934003 12.945449 12.795728 11.609575 10.477830 43 H 11.013542 12.184047 12.307451 11.285941 10.016283 44 H 7.009720 8.170512 8.489868 7.732985 6.498106 45 H 5.365018 6.456330 6.741795 6.029341 4.846861 46 H 6.425253 7.410911 7.280183 6.125124 4.893740 47 H 6.780485 7.934146 8.075830 7.110683 5.798433 48 H 7.825594 8.926423 8.915795 7.805225 6.523413 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244192 7.014374 7.069418 33 H 3.045280 3.540235 3.908257 3.884762 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743042 4.022250 4.969787 5.021803 4.066061 36 H 7.287354 8.326455 9.605250 10.008532 9.167157 37 H 8.326581 9.166102 10.530087 11.147935 10.474981 38 H 10.060460 10.675841 12.061961 12.863579 12.365136 39 H 8.191661 8.269842 9.571528 10.685962 10.631871 40 H 5.930672 6.197888 7.548675 8.540476 8.353510 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969561 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347401 3.694106 4.800148 5.516442 5.289835 47 H 4.007579 4.730946 5.656622 5.990079 5.435395 48 H 2.667838 3.178190 3.938665 4.280926 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967831 4.926364 0.000000 35 H 2.796748 7.125200 4.719858 3.514823 0.000000 36 H 7.805879 8.862604 8.517764 5.285140 5.201969 37 H 9.093468 8.520047 9.255160 5.683758 6.805540 38 H 11.009748 9.279350 10.905198 7.065387 8.938871 39 H 9.467444 7.467889 9.521431 5.037101 8.088461 40 H 7.143392 6.521229 7.581868 2.782704 5.628299 41 H 3.371846 5.124629 4.129534 3.185817 4.516367 42 H 3.388286 7.772677 4.646776 6.937084 6.028551 43 H 2.134558 7.862612 3.941954 6.556737 4.534207 44 H 2.799892 5.165123 2.693943 3.631329 2.579788 45 H 4.099204 4.604732 3.798467 2.526327 3.094646 46 H 4.288397 7.320203 6.177636 2.623573 3.062939 47 H 4.442000 8.546110 6.759281 3.893374 2.514761 48 H 3.111585 7.776571 5.647251 3.725134 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866391 10.171769 7.449334 5.535841 42 H 11.070744 12.231019 13.937613 11.671131 9.565564 43 H 9.656038 11.097350 13.092046 11.581051 9.260715 44 H 5.955531 7.009223 8.973122 8.261386 6.070414 45 H 4.829121 5.474886 7.277779 6.601070 4.538413 46 H 5.804354 6.860894 8.438111 6.353250 4.009142 47 H 5.388523 6.968774 8.867410 7.527446 5.133000 48 H 6.710715 8.105402 9.918121 8.070710 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966881 4.506965 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522592 6.479429 6.126632 4.755405 4.377772 47 H 4.895917 6.910539 6.020040 4.915170 4.848636 48 H 3.518305 5.183453 4.621833 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902968423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000014 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1362 256. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000002960 -0.000001168 2 9 -0.000000954 -0.000001312 -0.000000294 3 9 0.000001039 0.000002846 0.000000875 4 8 0.000000401 0.000000869 0.000000198 5 7 -0.000001831 0.000000499 0.000001063 6 7 -0.000002313 0.000001637 0.000000985 7 7 -0.000002578 0.000002251 0.000001735 8 7 0.000000501 -0.000000740 -0.000000639 9 7 0.000001230 0.000001321 0.000000100 10 6 -0.000002621 0.000002120 0.000001609 11 6 -0.000002703 0.000001047 0.000001257 12 6 -0.000001311 -0.000000121 0.000000320 13 6 -0.000000174 -0.000000034 -0.000000055 14 6 0.000000462 -0.000001101 -0.000000641 15 6 0.000001839 -0.000000836 -0.000000856 16 6 0.000000791 -0.000001658 -0.000000598 17 6 0.000000021 -0.000002652 -0.000001055 18 6 0.000000517 -0.000001412 -0.000000982 19 6 0.000001386 0.000000602 0.000000239 20 6 0.000000652 -0.000000957 -0.000000493 21 6 0.000000143 -0.000001445 -0.000000578 22 6 0.000000184 -0.000000876 -0.000000417 23 6 0.000000922 0.000000265 -0.000000313 24 6 0.000001481 0.000000798 -0.000000150 25 6 0.000001184 0.000000240 -0.000000335 26 6 -0.000000013 0.000000408 0.000000162 27 6 0.000000429 0.000001481 0.000000492 28 6 0.000000550 0.000001803 0.000000626 29 6 0.000000062 0.000001158 0.000000447 30 6 -0.000000479 0.000000107 0.000000186 31 6 -0.000000448 -0.000000306 0.000000080 32 1 -0.000002793 0.000002935 0.000001963 33 1 -0.000002643 0.000000838 0.000000939 34 1 0.000000504 0.000000513 0.000000127 35 1 0.000000137 -0.000001747 -0.000000743 36 1 0.000000014 -0.000003274 -0.000001354 37 1 -0.000000287 -0.000002337 -0.000000868 38 1 0.000000029 -0.000001342 -0.000000510 39 1 0.000001880 0.000001639 0.000000152 40 1 0.000001553 0.000000641 -0.000000163 41 1 0.000000860 0.000001991 0.000000575 42 1 0.000000112 0.000001488 0.000000557 43 1 -0.000000806 -0.000000458 0.000000026 44 1 -0.000001839 -0.000000914 0.000000143 45 1 -0.000001482 -0.000000567 0.000000138 46 1 0.000002247 -0.000000210 -0.000000703 47 1 0.000002274 -0.000001623 -0.000001296 48 1 0.000001922 -0.000000616 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000124 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 27 42 DE= -1.18D-11 DEPred=-1.44D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00128 0.00200 0.00321 0.00497 0.00624 Eigenvalues --- 0.00741 0.00991 0.01019 0.01483 0.01651 Eigenvalues --- 0.01774 0.01809 0.01877 0.02045 0.02101 Eigenvalues --- 0.02148 0.02159 0.02188 0.02197 0.02204 Eigenvalues --- 0.02209 0.02213 0.02229 0.02234 0.02246 Eigenvalues --- 0.02267 0.02268 0.02287 0.02297 0.02423 Eigenvalues --- 0.02489 0.02561 0.03126 0.03808 0.04519 Eigenvalues --- 0.04891 0.05022 0.05149 0.05480 0.05583 Eigenvalues --- 0.05661 0.05982 0.06741 0.06951 0.07530 Eigenvalues --- 0.07974 0.08509 0.08798 0.09460 0.12745 Eigenvalues --- 0.14953 0.15481 0.15802 0.15957 0.15988 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16019 0.16069 0.16318 0.17341 0.17921 Eigenvalues --- 0.18958 0.20146 0.21235 0.22000 0.22118 Eigenvalues --- 0.22858 0.22941 0.23229 0.23623 0.23966 Eigenvalues --- 0.24586 0.24643 0.24801 0.24921 0.25068 Eigenvalues --- 0.25123 0.25247 0.25914 0.25925 0.26962 Eigenvalues --- 0.28035 0.29404 0.30162 0.30464 0.30974 Eigenvalues --- 0.33285 0.33876 0.34337 0.34569 0.34596 Eigenvalues --- 0.34720 0.34757 0.34989 0.35399 0.35480 Eigenvalues --- 0.35493 0.35532 0.35545 0.35560 0.35603 Eigenvalues --- 0.35740 0.35824 0.36109 0.36170 0.38041 Eigenvalues --- 0.39014 0.39667 0.40325 0.42187 0.42573 Eigenvalues --- 0.43086 0.43915 0.45829 0.46047 0.46134 Eigenvalues --- 0.46573 0.46938 0.47064 0.47424 0.47582 Eigenvalues --- 0.48102 0.49370 0.50204 0.50358 0.52456 Eigenvalues --- 0.53018 0.53563 0.54208 0.56128 0.60128 Eigenvalues --- 0.64817 0.68704 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.79396077D-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: 0.17397 0.82603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 -0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 -0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09080 A50 2.08176 0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 0.00000 2.08634 A55 2.10272 0.00000 -0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 0.00000 2.09128 A59 2.10168 -0.00000 -0.00000 0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A62 2.10285 0.00000 -0.00000 0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 0.00000 -0.00000 2.10032 A72 2.06793 0.00000 -0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 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0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.601295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947818 6.665229 2 9 0 -2.011083 10.803298 2.889620 3 9 0 2.350924 9.528672 -0.056995 4 8 0 1.107011 8.410700 4.442772 5 7 0 1.133999 11.171119 5.057322 6 7 0 2.182988 10.901963 5.860201 7 7 0 2.700907 12.556620 4.412174 8 7 0 -0.483140 7.355960 6.490742 9 7 0 3.712768 4.224490 12.038974 10 6 0 3.095351 11.756925 5.438415 11 6 0 1.461356 12.153700 4.198999 12 6 0 -0.086777 10.393098 5.138054 13 6 0 -0.044955 9.172883 4.182941 14 6 0 -1.330288 8.308148 4.366305 15 6 0 -1.303744 7.079568 3.447143 16 6 0 -1.463344 7.861026 5.798934 17 6 0 -2.194673 7.256130 8.036027 18 6 0 -0.876022 7.013158 7.769760 19 6 0 2.938091 4.697840 11.320205 20 6 0 0.107444 6.424296 8.696809 21 6 0 -0.143026 6.371686 10.074290 22 6 0 0.779578 5.803382 10.938316 23 6 0 1.975746 5.285401 10.427482 24 6 0 2.242391 5.340023 9.055142 25 6 0 1.310144 5.907417 8.199183 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175565 9.352821 1.966132 28 6 0 1.266258 9.841957 0.672076 29 6 0 0.287211 10.640514 0.103483 30 6 0 -0.829293 10.957353 0.870823 31 6 0 -0.919825 10.467441 2.162859 32 1 0 4.075961 11.809865 5.889643 33 1 0 0.773231 12.537879 3.458347 34 1 0 0.973104 7.974695 5.303977 35 1 0 -2.195474 8.928516 4.118938 36 1 0 -2.751174 7.051713 8.938615 37 1 0 -1.057131 6.792145 10.479406 38 1 0 0.584343 5.765790 12.003939 39 1 0 3.171361 4.937298 8.667604 40 1 0 1.505780 5.947196 7.133922 41 1 0 1.965745 8.735898 2.374018 42 1 0 0.400653 11.001988 -0.911401 43 1 0 -1.628457 11.578205 0.483459 44 1 0 -0.935163 11.038191 4.903917 45 1 0 -0.171144 10.053148 6.171763 46 1 0 -0.415900 6.478996 3.655726 47 1 0 -2.191687 6.465508 3.611391 48 1 0 -1.283283 7.386196 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226029 4.800530 0.000000 5 N 5.455332 3.837416 5.507702 2.828130 0.000000 6 N 5.988030 5.140459 6.076787 3.061573 1.348124 7 N 7.641822 5.253110 5.409661 4.441857 2.188842 8 N 2.555499 5.214100 7.458248 2.799149 4.384664 9 N 9.343796 12.639377 13.277855 9.056302 10.180824 10 C 7.260736 5.786314 5.976523 4.017714 2.082138 11 C 6.583835 3.949163 5.078936 3.767630 1.345119 12 C 4.072402 2.987754 5.803289 2.416289 1.449873 13 C 4.022148 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723326 3.831100 5.624384 2.928298 5.027530 16 C 1.734084 4.173858 7.184816 2.957708 4.272341 17 C 1.716941 6.253128 9.556354 5.014541 5.939687 18 C 2.539520 6.282459 8.831709 4.117571 5.355945 19 C 8.188671 11.525871 12.374263 8.027282 9.185956 20 C 3.984498 7.575438 9.555074 4.800183 6.068938 21 C 4.696625 8.645710 10.900885 6.118347 7.059414 22 C 6.071652 9.877675 11.715109 7.006954 7.970214 23 C 6.755330 10.156838 11.316818 6.807272 8.011794 24 C 6.293539 9.271088 10.029337 5.656156 7.156310 25 C 4.977573 7.949319 9.075307 4.518663 6.132608 26 C 5.240891 2.369222 3.620487 2.355820 2.961572 27 C 6.417436 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801997 3.615414 2.349650 4.947077 5.053623 30 C 6.869153 2.344334 3.607736 4.795158 4.628930 31 C 5.549279 1.353449 4.062862 3.679165 3.618186 32 H 8.066242 6.860424 6.598644 4.739454 3.123442 33 H 6.731446 3.329358 4.888974 4.256067 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209962 35 H 2.834520 2.249451 6.202285 3.358483 4.122526 36 H 2.452788 7.156288 10.634272 6.078243 6.865021 37 H 4.417687 8.637374 11.406979 6.613938 7.305851 38 H 6.771034 10.732360 12.757203 8.027452 8.819025 39 H 7.120635 9.728967 9.893052 5.845962 7.486355 40 H 4.918575 7.346029 8.077780 3.670171 5.633814 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834456 4.505964 2.589252 5.990065 6.015983 43 H 7.292123 2.556657 4.508675 5.761253 5.358834 44 H 4.094490 2.295686 6.139028 3.359589 2.079095 45 H 3.531363 3.836739 6.740426 2.705684 2.048228 46 H 4.207421 4.672378 5.544380 2.582669 5.136408 47 H 3.481111 4.401136 6.593584 3.918720 5.940849 48 H 4.619300 3.528034 4.881540 3.307604 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481067 6.442473 0.000000 9 N 9.225297 11.340913 7.628540 0.000000 10 C 1.319571 1.359510 5.769010 10.034249 0.000000 11 C 2.201634 1.320710 5.661401 11.375695 2.088905 12 C 2.435626 3.602626 3.348294 10.005546 3.475080 13 C 3.281258 4.363712 2.969708 10.016204 4.256173 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708840 6.853219 3.164377 10.350673 6.722713 16 C 4.748346 6.427494 1.301726 8.885641 6.007470 17 C 6.098380 8.074293 2.308076 7.753211 7.415463 18 C 5.303467 7.402551 1.381215 6.860018 6.611376 19 C 8.298973 10.466019 6.487998 1.157935 9.189714 20 C 5.692427 7.917672 2.466479 5.385868 6.926878 21 C 6.610015 8.854429 3.731794 4.830899 7.808919 22 C 7.331599 9.585836 4.877075 3.508269 8.429495 23 C 7.242153 9.464693 5.082446 2.596090 8.247722 24 C 6.414542 8.593407 4.250725 3.508515 7.415179 25 C 5.583743 7.777375 2.869306 4.832063 6.710108 26 C 3.967593 4.256076 4.434069 11.371718 4.565326 27 C 4.310280 4.309770 5.216403 11.584443 4.639186 28 C 5.374072 4.839002 6.564865 12.913083 5.452584 29 C 6.066475 5.297377 7.223490 13.976971 6.131356 30 C 5.828448 5.249871 6.683813 13.809032 6.074953 31 C 4.846297 4.746977 5.348138 12.568731 5.339820 32 H 2.099642 2.152052 6.401874 9.771596 1.080743 33 H 3.229944 2.150831 6.134018 12.303677 3.150048 34 H 3.215914 4.977414 1.977850 8.181074 4.339040 35 H 5.108563 6.101120 3.321216 10.943590 6.142780 36 H 6.974741 8.973174 3.350915 7.706359 8.280837 37 H 6.980403 9.174057 4.069004 5.637113 8.203885 38 H 8.165872 10.403370 5.836395 3.487675 9.236069 39 H 6.666005 8.739798 4.893264 3.488173 7.545910 40 H 5.160493 7.247118 2.520733 5.647836 6.257350 41 H 4.110049 4.392318 4.984845 10.808157 4.448949 42 H 7.002950 6.004040 8.298574 14.987221 6.939127 43 H 6.625237 5.927520 7.431457 14.701555 6.848203 44 H 3.264338 3.970950 4.034993 10.905907 4.128838 45 H 2.521805 4.196690 2.733846 9.136858 3.756414 46 H 5.583598 6.871988 2.968316 9.612884 6.585089 47 H 6.623976 7.853685 3.464491 10.531329 7.699992 48 H 6.029576 6.830817 4.169383 11.308696 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216337 4.762566 4.810562 3.914175 4.677904 18 C 6.681230 4.355774 4.268531 3.669722 4.344235 19 C 10.415477 8.933351 8.936728 8.922449 9.254777 20 C 7.408741 5.334214 5.287056 4.936520 5.475384 21 C 8.397903 6.367208 6.524134 6.143335 6.765164 22 C 9.284921 7.447086 7.593977 7.342800 7.879503 23 C 9.286126 7.636793 7.628240 7.536891 7.918285 24 C 8.403472 6.804569 6.607655 6.599923 6.859355 25 C 7.418921 5.607427 5.350679 5.237017 5.548716 26 C 3.205140 2.506589 1.523980 2.531173 3.006432 27 C 3.593368 3.568862 2.536984 3.623738 3.675330 28 C 4.221540 4.698875 3.806982 4.768852 4.683663 29 C 4.521238 5.054502 4.348131 5.121317 5.137269 30 C 4.213677 4.367949 3.843130 4.414485 4.679716 31 C 3.557999 3.090515 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538031 4.810385 5.840129 34 H 4.350109 2.645667 1.931016 2.509190 3.071340 35 H 4.876538 2.762281 2.165304 1.092975 2.159884 36 H 8.138774 5.719101 5.868511 4.950107 5.679093 37 H 8.633224 6.514482 6.807194 6.304196 7.042454 38 H 10.123816 8.306790 8.554082 8.274228 8.860568 39 H 8.658465 7.269040 6.956801 7.080159 7.202022 40 H 6.865598 5.126965 4.638763 4.612708 4.771586 41 H 3.907216 3.820871 2.739721 3.875049 3.818977 42 H 5.344877 6.099528 5.431069 6.173096 6.106328 43 H 4.866556 5.044454 4.688200 5.085142 5.396906 44 H 2.735795 1.091203 2.188984 2.810389 4.234234 45 H 3.311975 1.091438 2.178579 2.765560 4.189095 46 H 6.001792 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319305 6.777347 27 C 4.886682 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537700 7.935274 11.943182 8.798840 29 C 6.574812 8.974355 8.560527 12.967550 9.573612 30 C 5.854532 8.179454 7.946961 12.750069 9.092422 31 C 4.506645 6.814092 6.585691 11.490378 7.752084 32 H 6.803341 8.041412 7.146003 9.020346 7.254905 33 H 5.688019 7.593450 7.199365 11.312013 8.078406 34 H 2.488811 4.244437 3.228607 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818125 2.734846 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180329 6.336994 9.863347 6.983872 42 H 7.639942 10.041097 9.638631 13.992606 10.647015 43 H 6.488371 8.720218 8.631106 13.624530 9.850647 44 H 3.342814 5.069562 4.941400 9.816867 6.063092 45 H 2.571805 3.923449 3.505992 8.053143 4.429676 46 H 2.756898 4.791138 4.174005 8.553713 5.068471 47 H 2.695051 4.494719 4.395785 9.426827 5.581145 48 H 3.437681 5.711740 5.399112 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038167 9.086518 9.048284 7.955096 6.740166 27 C 8.738883 9.656884 9.422242 8.215518 7.123191 28 C 10.120795 11.042764 10.790437 9.565356 8.493520 29 C 10.854722 11.875768 11.752163 10.585373 9.433396 30 C 10.305490 11.423936 11.461633 10.390992 9.153356 31 C 8.942559 10.082165 10.175552 9.153884 7.886938 32 H 8.055117 8.510762 8.220189 7.432443 6.915389 33 H 9.090224 10.064960 10.129823 9.235349 8.168649 34 H 5.154733 6.041343 5.872639 4.756450 3.573437 35 H 6.798246 8.069778 8.394587 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129832 8.761524 7.499727 6.508661 42 H 11.934014 12.945458 12.795724 11.609557 10.477813 43 H 11.013555 12.184057 12.307447 11.285926 10.016268 44 H 7.009744 8.170528 8.489862 7.732957 6.498078 45 H 5.365041 6.456346 6.741787 6.029309 4.846827 46 H 6.425258 7.410920 7.280201 6.125150 4.893765 47 H 6.780478 7.934145 8.075843 7.110709 5.798459 48 H 7.825597 8.926430 8.915808 7.805244 6.523430 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244205 7.014388 7.069431 33 H 3.045272 3.540222 3.908244 3.884754 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287360 8.326458 9.605253 10.008538 9.167165 37 H 8.326605 9.166124 10.530110 11.147958 10.475005 38 H 10.060476 10.675857 12.061976 12.863595 12.365152 39 H 8.191633 8.269812 9.571498 10.685933 10.631844 40 H 5.930638 6.197853 7.548641 8.540445 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471177 5.688347 6.113846 5.417631 46 H 3.347394 3.694099 4.800139 5.516432 5.289827 47 H 4.007578 4.730945 5.656621 5.990078 5.435394 48 H 2.667837 3.178192 3.938665 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967821 4.926352 0.000000 35 H 2.796750 7.125199 4.719861 3.514823 0.000000 36 H 7.805889 8.862619 8.517792 5.285143 5.201969 37 H 9.093492 8.520097 9.255212 5.683778 6.805546 38 H 11.009764 9.279378 10.905229 7.065401 8.938874 39 H 9.467418 7.467767 9.521356 5.037073 8.088455 40 H 7.143363 6.521115 7.581792 2.782659 5.628292 41 H 3.371846 5.124636 4.129518 3.185816 4.516369 42 H 3.388286 7.772692 4.646770 6.937084 6.028554 43 H 2.134558 7.862625 3.941958 6.556737 4.534210 44 H 2.799891 5.165123 2.693947 3.631327 2.579788 45 H 4.099204 4.604731 3.798468 2.526326 3.094641 46 H 4.288390 7.320202 6.177625 2.623582 3.062939 47 H 4.441998 8.546109 6.759279 3.893379 2.514762 48 H 3.111579 7.776577 5.647245 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866412 10.171784 7.449302 5.535802 42 H 11.070749 12.231042 13.937630 11.671102 9.565534 43 H 9.656049 11.097375 13.092063 11.581025 9.260689 44 H 5.955559 7.009269 8.973150 8.261342 6.070366 45 H 4.829144 5.474933 7.277807 6.601022 4.538354 46 H 5.804345 6.860892 8.438117 6.353283 4.009178 47 H 5.388504 6.968754 8.867402 7.527483 5.133043 48 H 6.710704 8.105400 9.918125 8.070734 5.680614 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506964 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522587 6.479419 6.126623 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915171 4.848635 48 H 3.518310 5.183449 4.621825 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903913416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000007 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2267 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000002921 -0.000001263 2 9 -0.000000965 -0.000001326 -0.000000255 3 9 0.000001046 0.000002862 0.000000871 4 8 0.000000435 0.000000815 0.000000246 5 7 -0.000002002 0.000000835 0.000000736 6 7 -0.000001944 0.000001305 0.000001179 7 7 -0.000002998 0.000002086 0.000001641 8 7 0.000000611 -0.000000955 -0.000000459 9 7 0.000001270 0.000001253 0.000000145 10 6 -0.000002611 0.000002282 0.000001700 11 6 -0.000002484 0.000001264 0.000001220 12 6 -0.000001492 -0.000000402 0.000000262 13 6 -0.000000087 0.000000080 -0.000000002 14 6 0.000000555 -0.000001126 -0.000000584 15 6 0.000001866 -0.000000861 -0.000000848 16 6 0.000000280 -0.000001471 -0.000000844 17 6 0.000000222 -0.000002620 -0.000001139 18 6 0.000000462 -0.000001532 -0.000000627 19 6 0.000001252 0.000000732 0.000000099 20 6 0.000000632 -0.000000901 -0.000000543 21 6 0.000000226 -0.000001395 -0.000000762 22 6 0.000000373 -0.000000843 -0.000000443 23 6 0.000000883 0.000000251 -0.000000215 24 6 0.000001378 0.000000709 -0.000000141 25 6 0.000001102 0.000000197 -0.000000219 26 6 -0.000000050 0.000000389 0.000000173 27 6 0.000000527 0.000001467 0.000000424 28 6 0.000000471 0.000001821 0.000000679 29 6 0.000000079 0.000001164 0.000000434 30 6 -0.000000423 0.000000082 0.000000141 31 6 -0.000000497 -0.000000275 0.000000069 32 1 -0.000002795 0.000002924 0.000001972 33 1 -0.000002550 0.000000777 0.000001076 34 1 0.000000495 0.000000559 0.000000084 35 1 0.000000109 -0.000001729 -0.000000757 36 1 0.000000052 -0.000003261 -0.000001353 37 1 -0.000000252 -0.000002223 -0.000000845 38 1 0.000000083 -0.000001254 -0.000000525 39 1 0.000001827 0.000001542 0.000000151 40 1 0.000001516 0.000000550 -0.000000191 41 1 0.000000848 0.000002017 0.000000582 42 1 0.000000108 0.000001480 0.000000583 43 1 -0.000000815 -0.000000471 0.000000032 44 1 -0.000001844 -0.000000879 0.000000110 45 1 -0.000001457 -0.000000554 0.000000199 46 1 0.000002236 -0.000000200 -0.000000712 47 1 0.000002257 -0.000001629 -0.000001298 48 1 0.000001933 -0.000000616 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000042 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 27 43 DE= -3.27D-11 DEPred=-7.60D-11 R= 4.31D-01 Trust test= 4.31D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00123 0.00246 0.00257 0.00328 0.00601 Eigenvalues --- 0.00745 0.00998 0.01032 0.01408 0.01648 Eigenvalues --- 0.01757 0.01803 0.01872 0.02041 0.02101 Eigenvalues --- 0.02148 0.02157 0.02186 0.02196 0.02203 Eigenvalues --- 0.02210 0.02216 0.02227 0.02234 0.02245 Eigenvalues --- 0.02267 0.02268 0.02287 0.02291 0.02427 Eigenvalues --- 0.02488 0.02512 0.03124 0.03825 0.04528 Eigenvalues --- 0.04878 0.04957 0.05176 0.05498 0.05558 Eigenvalues --- 0.05663 0.05947 0.06737 0.06943 0.07447 Eigenvalues --- 0.07882 0.08542 0.08750 0.09453 0.12673 Eigenvalues --- 0.14410 0.15596 0.15842 0.15961 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16020 0.16032 0.16348 0.17236 0.17918 Eigenvalues --- 0.19026 0.19972 0.21281 0.21967 0.22043 Eigenvalues --- 0.22474 0.22951 0.23111 0.23635 0.23816 Eigenvalues --- 0.24629 0.24700 0.24831 0.24915 0.25083 Eigenvalues --- 0.25147 0.25316 0.25866 0.25954 0.27148 Eigenvalues --- 0.28092 0.29404 0.30405 0.30471 0.31155 Eigenvalues --- 0.33247 0.33924 0.34486 0.34566 0.34662 Eigenvalues --- 0.34704 0.34746 0.34942 0.35396 0.35486 Eigenvalues --- 0.35493 0.35525 0.35540 0.35579 0.35622 Eigenvalues --- 0.35729 0.35825 0.36096 0.36335 0.37555 Eigenvalues --- 0.39144 0.39598 0.40223 0.42167 0.42551 Eigenvalues --- 0.43098 0.43979 0.45813 0.45888 0.46566 Eigenvalues --- 0.46623 0.46897 0.47068 0.47368 0.47600 Eigenvalues --- 0.48065 0.49621 0.50040 0.50947 0.52098 Eigenvalues --- 0.53044 0.53600 0.54178 0.56139 0.60028 Eigenvalues --- 0.64940 0.68500 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.15012094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76697 0.23303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.412403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947823 6.665230 2 9 0 -2.011083 10.803296 2.889621 3 9 0 2.350926 9.528676 -0.056995 4 8 0 1.107012 8.410699 4.442772 5 7 0 1.133997 11.171120 5.057321 6 7 0 2.182989 10.901964 5.860197 7 7 0 2.700900 12.556627 4.412174 8 7 0 -0.483139 7.355956 6.490741 9 7 0 3.712765 4.224486 12.038975 10 6 0 3.095348 11.756931 5.438412 11 6 0 1.461349 12.153705 4.199001 12 6 0 -0.086778 10.393096 5.138055 13 6 0 -0.044954 9.172882 4.182940 14 6 0 -1.330286 8.308145 4.366304 15 6 0 -1.303740 7.079565 3.447142 16 6 0 -1.463342 7.861025 5.798933 17 6 0 -2.194671 7.256135 8.036028 18 6 0 -0.876021 7.013159 7.769760 19 6 0 2.938089 4.697836 11.320205 20 6 0 0.107444 6.424295 8.696809 21 6 0 -0.143022 6.371694 10.074291 22 6 0 0.779581 5.803390 10.938317 23 6 0 1.975744 5.285398 10.427483 24 6 0 2.242385 5.340011 9.055141 25 6 0 1.310139 5.907406 8.199182 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175567 9.352823 1.966132 28 6 0 1.266259 9.841960 0.672076 29 6 0 0.287212 10.640516 0.103484 30 6 0 -0.829293 10.957354 0.870824 31 6 0 -0.919825 10.467441 2.162860 32 1 0 4.075959 11.809872 5.889637 33 1 0 0.773221 12.537884 3.458351 34 1 0 0.973106 7.974694 5.303977 35 1 0 -2.195472 8.928513 4.118935 36 1 0 -2.751172 7.051722 8.938617 37 1 0 -1.057123 6.792161 10.479407 38 1 0 0.584349 5.765804 12.003941 39 1 0 3.171352 4.937278 8.667603 40 1 0 1.505771 5.947178 7.133920 41 1 0 1.965747 8.735900 2.374018 42 1 0 0.400653 11.001991 -0.911400 43 1 0 -1.628458 11.578206 0.483461 44 1 0 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6.253124 9.556355 5.014541 5.939683 18 C 2.539520 6.282457 8.831710 4.117571 5.355945 19 C 8.188671 11.525870 12.374266 8.027284 9.185960 20 C 3.984497 7.575436 9.555076 4.800184 6.068940 21 C 4.696625 8.645706 10.900884 6.118345 7.059409 22 C 6.071652 9.877671 11.715109 7.006953 7.970211 23 C 6.755330 10.156837 11.316821 6.807273 8.011797 24 C 6.293539 9.271090 10.029343 5.656160 7.156321 25 C 4.977573 7.949321 9.075313 4.518668 6.132618 26 C 5.240889 2.369222 3.620487 2.355820 2.961571 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584161 29 C 7.801995 3.615414 2.349650 4.947077 5.053621 30 C 6.869150 2.344334 3.607736 4.795158 4.628927 31 C 5.549276 1.353449 4.062862 3.679165 3.618184 32 H 8.066240 6.860420 6.598639 4.739456 3.123442 33 H 6.731437 3.329354 4.888982 4.256073 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209964 35 H 2.834519 2.249450 6.202284 3.358483 4.122526 36 H 2.452788 7.156284 10.634272 6.078242 6.865016 37 H 4.417687 8.637366 11.406975 6.613934 7.305841 38 H 6.771034 10.732354 12.757202 8.027449 8.819019 39 H 7.120635 9.728971 9.893061 5.845969 7.486370 40 H 4.918574 7.346034 8.077789 3.670180 5.633831 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834454 4.505964 2.589252 5.990066 6.015981 43 H 7.292119 2.556657 4.508675 5.761253 5.358831 44 H 4.094481 2.295685 6.139029 3.359589 2.079094 45 H 3.531358 3.836739 6.740425 2.705684 2.048228 46 H 4.207424 4.672381 5.544384 2.582669 5.136409 47 H 3.481117 4.401137 6.593584 3.918720 5.940849 48 H 4.619303 3.528037 4.881539 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442478 0.000000 9 N 9.225304 11.340923 7.628540 0.000000 10 C 1.319571 1.359510 5.769016 10.034259 0.000000 11 C 2.201634 1.320710 5.661405 11.375702 2.088905 12 C 2.435627 3.602626 3.348295 10.005547 3.475080 13 C 3.281257 4.363713 2.969709 10.016205 4.256173 14 C 4.615487 5.856805 2.477409 10.048807 5.712248 15 C 5.708840 6.853221 3.164375 10.350671 6.722714 16 C 4.748347 6.427495 1.301726 8.885642 6.007472 17 C 6.098378 8.074289 2.308076 7.753211 7.415461 18 C 5.303469 7.402553 1.381215 6.860018 6.611379 19 C 8.298980 10.466028 6.487999 1.157935 9.189724 20 C 5.692431 7.917677 2.466479 5.385868 6.926884 21 C 6.610013 8.854426 3.731794 4.830899 7.808917 22 C 7.331598 9.585835 4.877075 3.508269 8.429495 23 C 7.242159 9.464701 5.082446 2.596090 8.247731 24 C 6.414556 8.593424 4.250725 3.508515 7.415196 25 C 5.583756 7.777390 2.869306 4.832063 6.710124 26 C 3.967590 4.256076 4.434070 11.371720 4.565324 27 C 4.310276 4.309771 5.216404 11.584446 4.639184 28 C 5.374067 4.839003 6.564866 12.913086 5.452581 29 C 6.066471 5.297375 7.223491 13.976974 6.131351 30 C 5.828444 5.249867 6.683813 13.809033 6.074948 31 C 4.846294 4.746974 5.348138 12.568732 5.339816 32 H 2.099642 2.152052 6.401880 9.771609 1.080743 33 H 3.229944 2.150831 6.134020 12.303683 3.150048 34 H 3.215915 4.977419 1.977851 8.181075 4.339044 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974739 8.973169 3.350915 7.706359 8.280834 37 H 6.980395 9.174046 4.069003 5.637113 8.203876 38 H 8.165867 10.403365 5.836394 3.487675 9.236064 39 H 6.666024 8.739822 4.893265 3.488173 7.545934 40 H 5.160513 7.247141 2.520734 5.647836 6.257373 41 H 4.110045 4.392322 4.984847 10.808160 4.448948 42 H 7.002945 6.004037 8.298575 14.987223 6.939122 43 H 6.625233 5.927515 7.431457 14.701556 6.848198 44 H 3.264339 3.970949 4.034992 10.905907 4.128838 45 H 2.521805 4.196689 2.733847 9.136858 3.756414 46 H 5.583598 6.871992 2.968313 9.612881 6.585091 47 H 6.623977 7.853687 3.464490 10.531328 7.699993 48 H 6.029573 6.830817 4.169381 11.308693 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216332 4.762561 4.810560 3.914175 4.677906 18 C 6.681230 4.355772 4.268530 3.669722 4.344235 19 C 10.415483 8.933352 8.936729 8.922449 9.254775 20 C 7.408743 5.334213 5.287056 4.936520 5.475383 21 C 8.397898 6.367202 6.524131 6.143334 6.765165 22 C 9.284918 7.447082 7.593975 7.342799 7.879502 23 C 9.286131 7.636794 7.628241 7.536891 7.918283 24 C 8.403484 6.804574 6.607659 6.599924 6.859352 25 C 7.418933 5.607432 5.350683 5.237018 5.548712 26 C 3.205141 2.506589 1.523979 2.531173 3.006433 27 C 3.593371 3.568862 2.536984 3.623738 3.675331 28 C 4.221543 4.698874 3.806982 4.768852 4.683664 29 C 4.521238 5.054502 4.348131 5.121317 5.137270 30 C 4.213675 4.367949 3.843129 4.414485 4.679718 31 C 3.557997 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538033 4.810386 5.840132 34 H 4.350114 2.645667 1.931016 2.509190 3.071338 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138767 5.719095 5.868509 4.950108 5.679096 37 H 8.633212 6.514472 6.807188 6.304194 7.042455 38 H 10.123809 8.306783 8.554079 8.274227 8.860568 39 H 8.658483 7.269049 6.956807 7.080160 7.202017 40 H 6.865617 5.126975 4.638771 4.612709 4.771581 41 H 3.907221 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099528 5.431068 6.173096 6.106330 43 H 4.866553 5.044453 4.688199 5.085142 5.396908 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319307 6.777348 27 C 4.886683 7.252465 6.585221 10.595946 7.417491 28 C 6.136732 8.537699 7.935275 11.943185 8.798842 29 C 6.574812 8.974354 8.560527 12.967553 9.573613 30 C 5.854531 8.179452 7.946960 12.750071 9.092422 31 C 4.506644 6.814090 6.585690 11.490379 7.752083 32 H 6.803343 8.041412 7.146007 9.020358 7.254912 33 H 5.688018 7.593443 7.199363 11.312018 8.078407 34 H 2.488812 4.244437 3.228608 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597540 2.150716 41 H 4.924845 7.180330 6.336996 9.863350 6.983874 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488370 8.720216 8.631104 13.624531 9.850646 44 H 3.342811 5.069555 4.941397 9.816867 6.063089 45 H 2.571804 3.923444 3.505990 8.053143 4.429675 46 H 2.756897 4.791139 4.174003 8.553709 5.068468 47 H 2.695052 4.494723 4.395787 9.426826 5.581145 48 H 3.437681 5.711742 5.399112 10.229157 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038165 9.086516 9.048285 7.955100 6.740171 27 C 8.738882 9.656883 9.422244 8.215523 7.123196 28 C 10.120794 11.042763 10.790439 9.565362 8.493525 29 C 10.854719 11.875766 11.752164 10.585377 9.433400 30 C 10.305487 11.423933 11.461634 10.390996 9.153359 31 C 8.942556 10.082163 10.175553 9.153887 7.886942 32 H 8.055117 8.510764 8.220200 7.432463 6.915407 33 H 9.090218 10.064956 10.129827 9.235360 8.168660 34 H 5.154731 6.041342 5.872641 4.756454 3.573442 35 H 6.798245 8.069777 8.394588 7.545730 6.169669 36 H 2.924831 4.245392 5.261213 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761527 7.499733 6.508666 42 H 11.934012 12.945456 12.795726 11.609562 10.477818 43 H 11.013551 12.184054 12.307447 11.285929 10.016271 44 H 7.009736 8.170522 8.489861 7.732961 6.498082 45 H 5.365035 6.456341 6.741786 6.029313 4.846832 46 H 6.425257 7.410918 7.280197 6.125145 4.893760 47 H 6.780481 7.934147 8.075843 7.110705 5.798455 48 H 7.825597 8.926429 8.915806 7.805241 6.523427 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244200 7.014383 7.069425 33 H 3.045276 3.540228 3.908250 3.884758 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287358 8.326457 9.605252 10.008536 9.167162 37 H 8.326600 9.166120 10.530105 11.147953 10.474999 38 H 10.060473 10.675854 12.061974 12.863592 12.365148 39 H 8.191639 8.269819 9.571506 10.685940 10.631850 40 H 5.930646 6.197861 7.548650 8.540453 8.353488 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347397 3.694102 4.800143 5.516437 5.289830 47 H 4.007578 4.730946 5.656621 5.990078 5.435394 48 H 2.667837 3.178190 3.938665 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967825 4.926357 0.000000 35 H 2.796749 7.125199 4.719860 3.514823 0.000000 36 H 7.805886 8.862617 8.517784 5.285143 5.201969 37 H 9.093486 8.520090 9.255199 5.683775 6.805545 38 H 11.009760 9.279375 10.905221 7.065398 8.938873 39 H 9.467424 7.467794 9.521373 5.037079 8.088457 40 H 7.143370 6.521141 7.581810 2.782668 5.628294 41 H 3.371846 5.124634 4.129526 3.185817 4.516368 42 H 3.388286 7.772686 4.646773 6.937084 6.028553 43 H 2.134559 7.862619 3.941956 6.556737 4.534209 44 H 2.799891 5.165123 2.693944 3.631327 2.579787 45 H 4.099204 4.604731 3.798467 2.526326 3.094643 46 H 4.288393 7.320204 6.177631 2.623580 3.062939 47 H 4.441999 8.546111 6.759280 3.893378 2.514762 48 H 3.111581 7.776575 5.647248 3.725140 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866408 10.171782 7.449310 5.535812 42 H 11.070748 12.231037 13.937627 11.671110 9.565542 43 H 9.656045 11.097368 13.092059 11.581031 9.260695 44 H 5.955551 7.009257 8.973142 8.261350 6.070375 45 H 4.829138 5.474922 7.277799 6.601029 4.538364 46 H 5.804347 6.860892 8.438116 6.353277 4.009171 47 H 5.388510 6.968760 8.867405 7.527478 5.133036 48 H 6.710707 8.105400 9.918125 8.070730 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522589 6.479423 6.126627 4.755405 4.377774 47 H 4.895917 6.910538 6.020039 4.915170 4.848636 48 H 3.518307 5.183450 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903630602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000002957 -0.000001218 2 9 -0.000000983 -0.000001316 -0.000000271 3 9 0.000001020 0.000002856 0.000000897 4 8 0.000000413 0.000000853 0.000000217 5 7 -0.000002012 0.000000726 0.000000864 6 7 -0.000002066 0.000001436 0.000001176 7 7 -0.000002887 0.000002130 0.000001657 8 7 0.000000646 -0.000000845 -0.000000550 9 7 0.000001329 0.000001235 0.000000189 10 6 -0.000002607 0.000002221 0.000001637 11 6 -0.000002492 0.000001194 0.000001173 12 6 -0.000001401 -0.000000250 0.000000292 13 6 -0.000000083 -0.000000039 0.000000021 14 6 0.000000512 -0.000001101 -0.000000604 15 6 0.000001839 -0.000000874 -0.000000873 16 6 0.000000432 -0.000001510 -0.000000738 17 6 0.000000135 -0.000002621 -0.000001127 18 6 0.000000433 -0.000001485 -0.000000762 19 6 0.000000959 0.000000887 -0.000000161 20 6 0.000000613 -0.000000913 -0.000000547 21 6 0.000000201 -0.000001430 -0.000000584 22 6 0.000000487 -0.000000942 -0.000000480 23 6 0.000001016 0.000000186 -0.000000133 24 6 0.000001398 0.000000732 0.000000046 25 6 0.000001247 0.000000160 -0.000000267 26 6 -0.000000017 0.000000400 0.000000182 27 6 0.000000480 0.000001471 0.000000463 28 6 0.000000535 0.000001825 0.000000591 29 6 0.000000052 0.000001155 0.000000476 30 6 -0.000000448 0.000000092 0.000000149 31 6 -0.000000467 -0.000000274 0.000000028 32 1 -0.000002797 0.000002919 0.000001978 33 1 -0.000002587 0.000000792 0.000001039 34 1 0.000000501 0.000000545 0.000000094 35 1 0.000000123 -0.000001749 -0.000000746 36 1 0.000000032 -0.000003279 -0.000001350 37 1 -0.000000287 -0.000002258 -0.000000856 38 1 0.000000038 -0.000001274 -0.000000563 39 1 0.000001814 0.000001602 0.000000135 40 1 0.000001525 0.000000592 -0.000000202 41 1 0.000000856 0.000002001 0.000000589 42 1 0.000000114 0.000001481 0.000000572 43 1 -0.000000810 -0.000000468 0.000000034 44 1 -0.000001835 -0.000000896 0.000000143 45 1 -0.000001483 -0.000000570 0.000000174 46 1 0.000002249 -0.000000204 -0.000000706 47 1 0.000002275 -0.000001619 -0.000001295 48 1 0.000001927 -0.000000615 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001241 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 0.000000040 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 27 44 DE= -9.09D-13 DEPred=-6.41D-12 R= 1.42D-01 Trust test= 1.42D-01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00143 0.00259 0.00306 0.00435 0.00638 Eigenvalues --- 0.00748 0.00947 0.00991 0.01383 0.01654 Eigenvalues --- 0.01744 0.01800 0.01872 0.02035 0.02101 Eigenvalues --- 0.02148 0.02158 0.02188 0.02196 0.02204 Eigenvalues --- 0.02210 0.02218 0.02227 0.02234 0.02244 Eigenvalues --- 0.02267 0.02269 0.02288 0.02292 0.02418 Eigenvalues --- 0.02488 0.02559 0.03122 0.03861 0.04529 Eigenvalues --- 0.04876 0.05011 0.05181 0.05482 0.05575 Eigenvalues --- 0.05663 0.05943 0.06740 0.06944 0.07755 Eigenvalues --- 0.07987 0.08501 0.08770 0.09438 0.12729 Eigenvalues --- 0.14381 0.15599 0.15825 0.15965 0.15985 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16019 0.16060 0.16331 0.17238 0.17781 Eigenvalues --- 0.19055 0.20126 0.21283 0.22006 0.22126 Eigenvalues --- 0.22794 0.22946 0.23164 0.23627 0.23938 Eigenvalues --- 0.24634 0.24723 0.24845 0.24964 0.25101 Eigenvalues --- 0.25158 0.25248 0.25827 0.25914 0.27589 Eigenvalues --- 0.28005 0.29401 0.30350 0.30435 0.31142 Eigenvalues --- 0.33283 0.34003 0.34368 0.34569 0.34585 Eigenvalues --- 0.34725 0.34733 0.34960 0.35402 0.35493 Eigenvalues --- 0.35497 0.35529 0.35545 0.35589 0.35620 Eigenvalues --- 0.35725 0.35826 0.36126 0.36279 0.37920 Eigenvalues --- 0.39161 0.39669 0.40219 0.42098 0.42562 Eigenvalues --- 0.43071 0.43900 0.45808 0.45857 0.46507 Eigenvalues --- 0.46755 0.47004 0.47220 0.47450 0.47618 Eigenvalues --- 0.48072 0.49651 0.50195 0.51537 0.52205 Eigenvalues --- 0.53088 0.53572 0.54159 0.56135 0.60045 Eigenvalues --- 0.64907 0.68361 1.30419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.12218341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43447655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000025 0.000004 NO Predicted change in Energy=-1.008214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.947791 6.665220 2 9 0 -2.011080 10.803308 2.889627 3 9 0 2.350914 9.528667 -0.057001 4 8 0 1.107006 8.410692 4.442767 5 7 0 1.134010 11.171109 5.057324 6 7 0 2.182997 10.901945 5.860204 7 7 0 2.700928 12.556598 4.412177 8 7 0 -0.483141 7.355967 6.490743 9 7 0 3.712778 4.224523 12.038982 10 6 0 3.095365 11.756901 5.438419 11 6 0 1.461374 12.153687 4.199001 12 6 0 -0.086772 10.393095 5.138055 13 6 0 -0.044957 9.172881 4.182940 14 6 0 -1.330293 8.308152 4.366305 15 6 0 -1.303760 7.079576 3.447138 16 6 0 -1.463348 7.861024 5.798933 17 6 0 -2.194681 7.256105 8.036018 18 6 0 -0.876026 7.013152 7.769757 19 6 0 2.938099 4.697867 11.320211 20 6 0 0.107443 6.424299 8.696808 21 6 0 -0.143038 6.371670 10.074287 22 6 0 0.779569 5.803374 10.938315 23 6 0 1.975751 5.285419 10.427486 24 6 0 2.242406 5.340060 9.055149 25 6 0 1.310157 5.907446 8.199188 26 6 0 0.061338 9.664371 2.744311 27 6 0 1.175559 9.352818 1.966128 28 6 0 1.266251 9.841956 0.672073 29 6 0 0.287207 10.640518 0.103484 30 6 0 -0.829294 10.957361 0.870827 31 6 0 -0.919826 10.467448 2.162863 32 1 0 4.075975 11.809834 5.889647 33 1 0 0.773253 12.537871 3.458348 34 1 0 0.973101 7.974691 5.303975 35 1 0 -2.195477 8.928526 4.118943 36 1 0 -2.751185 7.051676 8.938602 37 1 0 -1.057153 6.792108 10.479399 38 1 0 0.584326 5.765767 12.003936 39 1 0 3.171387 4.937356 8.667615 40 1 0 1.505801 5.947239 7.133928 41 1 0 1.965737 8.735890 2.374012 42 1 0 0.400648 11.001993 -0.911400 43 1 0 -1.628456 11.578218 0.483466 44 1 0 -0.935153 11.038194 4.903918 45 1 0 -0.171141 10.053145 6.171764 46 1 0 -0.415918 6.478999 3.655716 47 1 0 -2.191704 6.465519 3.611388 48 1 0 -1.283302 7.386207 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828592 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660345 4.226028 4.800530 0.000000 5 N 5.455354 3.837418 5.507703 2.828129 0.000000 6 N 5.988049 5.140461 6.076792 3.061572 1.348124 7 N 7.641845 5.253114 5.409661 4.441854 2.188842 8 N 2.555499 5.214097 7.458248 2.799146 4.384653 9 N 9.343796 12.639370 13.277854 9.056298 10.180798 10 C 7.260756 5.786317 5.976527 4.017712 2.082139 11 C 6.583859 3.949167 5.078934 3.767627 1.345119 12 C 4.072424 2.987753 5.803289 2.416289 1.449873 13 C 4.022157 2.862969 4.883020 1.405511 2.479400 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723311 3.831097 5.624383 2.928299 5.027530 16 C 1.734084 4.173860 7.184816 2.957708 4.272342 17 C 1.716941 6.253136 9.556356 5.014545 5.939702 18 C 2.539520 6.282460 8.831710 4.117571 5.355944 19 C 8.188671 11.525864 12.374262 8.027279 9.185932 20 C 3.984498 7.575436 9.555074 4.800182 6.068928 21 C 4.696625 8.645712 10.900891 6.118352 7.059418 22 C 6.071652 9.877674 11.715115 7.006958 7.970211 23 C 6.755330 10.156832 11.316818 6.807269 8.011773 24 C 6.293540 9.271078 10.029331 5.656145 7.156275 25 C 4.977574 7.949310 9.075300 4.518651 6.132576 26 C 5.240898 2.369221 3.620487 2.355820 2.961573 27 C 6.417440 3.620973 2.346366 2.650668 3.586558 28 C 7.575786 4.072179 1.343947 4.036336 4.584164 29 C 7.802002 3.615414 2.349650 4.947077 5.053625 30 C 6.869160 2.344334 3.607736 4.795158 4.628932 31 C 5.549288 1.353449 4.062862 3.679165 3.618188 32 H 8.066261 6.860427 6.598650 4.739452 3.123442 33 H 6.731471 3.329363 4.888968 4.256063 2.134223 34 H 4.164959 4.768174 5.749198 0.974529 3.209955 35 H 2.834522 2.249451 6.202286 3.358483 4.122526 36 H 2.452788 7.156298 10.634274 6.078247 6.865041 37 H 4.417686 8.637381 11.406990 6.613949 7.305870 38 H 6.771033 10.732362 12.757212 8.027459 8.819030 39 H 7.120636 9.728953 9.893040 5.845945 7.486307 40 H 4.918576 7.346016 8.077766 3.670148 5.633767 41 H 6.582429 4.511668 2.585862 2.263387 3.717825 42 H 8.834460 4.505964 2.589252 5.990065 6.015985 43 H 7.292131 2.556657 4.508675 5.761253 5.358836 44 H 4.094519 2.295683 6.139025 3.359589 2.079094 45 H 3.531386 3.836736 6.740427 2.705687 2.048228 46 H 4.207408 4.672375 5.544376 2.582670 5.136407 47 H 3.481088 4.401134 6.593583 3.918721 5.940848 48 H 4.619287 3.528029 4.881540 3.307607 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481053 6.442461 0.000000 9 N 9.225264 11.340876 7.628540 0.000000 10 C 1.319571 1.359510 5.768996 10.034209 0.000000 11 C 2.201634 1.320710 5.661391 11.375665 2.088905 12 C 2.435627 3.602626 3.348287 10.005531 3.475080 13 C 3.281258 4.363711 2.969704 10.016198 4.256173 14 C 4.615485 5.856803 2.477410 10.048809 5.712246 15 C 5.708841 6.853218 3.164386 10.350688 6.722713 16 C 4.748345 6.427495 1.301726 8.885642 6.007469 17 C 6.098392 8.074308 2.308076 7.753211 7.415476 18 C 5.303463 7.402549 1.381215 6.860018 6.611371 19 C 8.298942 10.465985 6.487999 1.157935 9.189677 20 C 5.692413 7.917659 2.466479 5.385868 6.926863 21 C 6.610017 8.854432 3.731795 4.830899 7.808920 22 C 7.331593 9.585830 4.877076 3.508269 8.429487 23 C 7.242125 9.464664 5.082446 2.596090 8.247690 24 C 6.414496 8.593360 4.250725 3.508515 7.415128 25 C 5.583701 7.777334 2.869305 4.832063 6.710062 26 C 3.967596 4.256077 4.434067 11.371714 4.565328 27 C 4.310284 4.309769 5.216402 11.584441 4.639189 28 C 5.374076 4.839004 6.564864 12.913081 5.452589 29 C 6.066480 5.297381 7.223489 13.976968 6.131362 30 C 5.828452 5.249876 6.683811 13.809027 6.074958 31 C 4.846300 4.746980 5.348136 12.568725 5.339824 32 H 2.099642 2.152052 6.401859 9.771549 1.080743 33 H 3.229944 2.150831 6.134010 12.303651 3.150048 34 H 3.215906 4.977405 1.977847 8.181070 4.339031 35 H 5.108562 6.101121 3.321216 10.943588 6.142779 36 H 6.974759 8.973195 3.350914 7.706359 8.280856 37 H 6.980422 9.174077 4.069005 5.637112 8.203905 38 H 8.165876 10.403374 5.836396 3.487675 9.236072 39 H 6.665943 8.739733 4.893264 3.488173 7.545839 40 H 5.160434 7.247060 2.520732 5.647836 6.257287 41 H 4.110052 4.392315 4.984844 10.808155 4.448950 42 H 7.002956 6.004045 8.298573 14.987217 6.939134 43 H 6.625241 5.927526 7.431455 14.701549 6.848209 44 H 3.264338 3.970950 4.034988 10.905893 4.128838 45 H 2.521805 4.196690 2.733837 9.136844 3.756414 46 H 5.583599 6.871985 2.968329 9.612905 6.585089 47 H 6.623976 7.853684 3.464502 10.531349 7.699992 48 H 6.029578 6.830816 4.169391 11.308712 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956874 2.518776 1.506668 2.483358 17 C 7.216353 4.762581 4.810568 3.914175 4.677897 18 C 6.681230 4.355777 4.268532 3.669723 4.344238 19 C 10.415450 8.933337 8.936723 8.922451 9.254792 20 C 7.408731 5.334209 5.287054 4.936522 5.475392 21 C 8.397907 6.367214 6.524138 6.143337 6.765169 22 C 9.284917 7.447087 7.593979 7.342802 7.879510 23 C 9.286103 7.636781 7.628236 7.536893 7.918298 24 C 8.403433 6.804547 6.607645 6.599924 6.859372 25 C 7.418887 5.607405 5.350668 5.237018 5.548732 26 C 3.205140 2.506589 1.523980 2.531172 3.006430 27 C 3.593366 3.568862 2.536984 3.623738 3.675329 28 C 4.221540 4.698874 3.806982 4.768852 4.683661 29 C 4.521240 5.054501 4.348131 5.121317 5.137266 30 C 4.213681 4.367949 3.843130 4.414485 4.679713 31 C 3.558002 3.090514 2.553822 3.112266 3.643411 32 H 3.132516 4.460998 5.181549 6.618919 7.568536 33 H 1.081515 2.856767 3.538029 4.810386 5.840127 34 H 4.350102 2.645664 1.931016 2.509192 3.071346 35 H 4.876539 2.762280 2.165304 1.092975 2.159884 36 H 8.138795 5.719120 5.868518 4.950107 5.679084 37 H 8.633244 6.514499 6.807204 6.304198 7.042453 38 H 10.123821 8.306796 8.554087 8.274231 8.860573 39 H 8.658412 7.269009 6.956785 7.080160 7.202043 40 H 6.865549 5.126932 4.638745 4.612708 4.771607 41 H 3.907212 3.820871 2.739721 3.875049 3.818977 42 H 5.344879 6.099528 5.431069 6.173095 6.106326 43 H 4.866561 5.044453 4.688199 5.085142 5.396903 44 H 2.735795 1.091203 2.188983 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765558 4.189096 46 H 6.001789 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421166 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236308 5.758708 10.319301 6.777346 27 C 4.886683 7.252468 6.585222 10.595941 7.417489 28 C 6.136732 8.537702 7.935275 11.943180 8.798840 29 C 6.574813 8.974359 8.560528 12.967547 9.573612 30 C 5.854533 8.179459 7.946962 12.750065 9.092421 31 C 4.506646 6.814098 6.585692 11.490373 7.752082 32 H 6.803339 8.041424 7.145997 9.020303 7.254887 33 H 5.688023 7.593467 7.199366 11.311989 8.078399 34 H 2.488812 4.244440 3.228608 7.126983 3.829412 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734844 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685805 4.597539 2.150717 41 H 4.924845 7.180331 6.336995 9.863346 6.983872 42 H 7.639943 10.041101 9.638632 13.992604 10.647014 43 H 6.488372 8.720224 8.631107 13.624525 9.850645 44 H 3.342820 5.069582 4.941406 9.816855 6.063090 45 H 2.571807 3.923467 3.505995 8.053129 4.429671 46 H 2.756898 4.791132 4.174010 8.553732 5.068482 47 H 2.695049 4.494706 4.395787 9.426845 5.581154 48 H 3.437680 5.711734 5.399115 10.229175 6.520910 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038172 9.086521 9.048280 7.955086 6.740157 27 C 8.738889 9.656888 9.422240 8.215509 7.123183 28 C 10.120800 11.042768 10.790435 9.565349 8.493512 29 C 10.854726 11.875771 11.752160 10.585365 9.433388 30 C 10.305493 11.423937 11.461629 10.390984 9.153348 31 C 8.942563 10.082167 10.175548 9.153874 7.886930 32 H 8.055117 8.510752 8.220152 7.432385 6.915339 33 H 9.090229 10.064958 10.129804 9.235316 8.168620 34 H 5.154738 6.041346 5.872636 4.756440 3.573425 35 H 6.798245 8.069777 8.394586 7.545728 6.169667 36 H 2.924829 4.245390 5.261213 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129837 8.761523 7.499720 6.508652 42 H 11.934018 12.945461 12.795722 11.609550 10.477806 43 H 11.013557 12.184058 12.307443 11.285917 10.016260 44 H 7.009751 8.170530 8.489852 7.732938 6.498061 45 H 5.365048 6.456347 6.741775 6.029286 4.846804 46 H 6.425266 7.410932 7.280219 6.125173 4.893786 47 H 6.780480 7.934151 8.075859 7.110733 5.798481 48 H 7.825602 8.926437 8.915822 7.805262 6.523446 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532944 5.462906 6.244211 7.014396 7.069437 33 H 3.045270 3.540216 3.908239 3.884753 3.429495 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021807 4.066065 36 H 7.287366 8.326462 9.605256 10.008542 9.167172 37 H 8.326614 9.166134 10.530120 11.147967 10.475014 38 H 10.060482 10.675864 12.061984 12.863601 12.365157 39 H 8.191619 8.269798 9.571486 10.685920 10.631831 40 H 5.930623 6.197837 7.548627 8.540432 8.353468 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746686 3.990765 4.917893 4.969555 4.035290 45 H 3.457257 4.471178 5.688347 6.113846 5.417629 46 H 3.347391 3.694096 4.800135 5.516428 5.289822 47 H 4.007577 4.730945 5.656620 5.990076 5.435392 48 H 2.667836 3.178192 3.938664 4.280920 3.910815 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967812 4.926346 0.000000 35 H 2.796751 7.125197 4.719863 3.514824 0.000000 36 H 7.805896 8.862636 8.517815 5.285147 5.201969 37 H 9.093501 8.520117 9.255232 5.683788 6.805546 38 H 11.009768 9.279380 10.905235 7.065407 8.938873 39 H 9.467404 7.467686 9.521310 5.037057 8.088454 40 H 7.143349 6.521046 7.581750 2.782635 5.628291 41 H 3.371846 5.124639 4.129511 3.185817 4.516370 42 H 3.388286 7.772700 4.646768 6.937084 6.028556 43 H 2.134559 7.862631 3.941962 6.556737 4.534211 44 H 2.799887 5.165123 2.693947 3.631326 2.579787 45 H 4.099202 4.604731 3.798469 2.526325 3.094636 46 H 4.288387 7.320202 6.177622 2.623590 3.062939 47 H 4.441997 8.546109 6.759279 3.893384 2.514763 48 H 3.111576 7.776579 5.647242 3.725150 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866423 10.171793 7.449288 5.535785 42 H 11.070754 12.231051 13.937636 11.671090 9.565522 43 H 9.656056 11.097383 13.092067 11.581012 9.260677 44 H 5.955584 7.009288 8.973158 8.261315 6.070339 45 H 4.829165 5.474952 7.277814 6.600990 4.538321 46 H 5.804336 6.860895 8.438126 6.353311 4.009206 47 H 5.388488 6.968748 8.867404 7.527514 5.133074 48 H 6.710696 8.105400 9.918131 8.070756 5.680633 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966874 4.506960 0.000000 45 H 4.552398 7.169272 6.066823 1.778052 0.000000 46 H 3.522585 6.479414 6.126618 4.755405 4.377777 47 H 4.895917 6.910535 6.020036 4.915172 4.848635 48 H 3.518312 5.183446 4.621820 4.442184 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904981903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000008 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000002883 -0.000001191 2 9 -0.000001044 -0.000001324 -0.000000271 3 9 0.000000975 0.000002890 0.000000931 4 8 0.000000415 0.000000880 0.000000219 5 7 -0.000002082 0.000000674 0.000000843 6 7 -0.000001958 0.000001345 0.000001210 7 7 -0.000003036 0.000002142 0.000001794 8 7 0.000000650 -0.000001011 -0.000000644 9 7 0.000001253 0.000001246 0.000000131 10 6 -0.000002622 0.000002277 0.000001536 11 6 -0.000002277 0.000001341 0.000001102 12 6 -0.000001469 -0.000000286 0.000000300 13 6 -0.000000030 -0.000000056 0.000000053 14 6 0.000000478 -0.000001180 -0.000000568 15 6 0.000001847 -0.000000877 -0.000000890 16 6 0.000000276 -0.000001430 -0.000000792 17 6 0.000000155 -0.000002536 -0.000001113 18 6 0.000000399 -0.000001517 -0.000000654 19 6 0.000001388 0.000000661 0.000000228 20 6 0.000000644 -0.000000919 -0.000000517 21 6 0.000000211 -0.000001354 -0.000000654 22 6 0.000000192 -0.000000727 -0.000000399 23 6 0.000000879 0.000000249 -0.000000254 24 6 0.000001378 0.000000694 -0.000000317 25 6 0.000001180 0.000000141 -0.000000285 26 6 -0.000000027 0.000000380 0.000000188 27 6 0.000000482 0.000001470 0.000000458 28 6 0.000000608 0.000001799 0.000000548 29 6 0.000000017 0.000001176 0.000000499 30 6 -0.000000441 0.000000088 0.000000124 31 6 -0.000000436 -0.000000280 -0.000000014 32 1 -0.000002826 0.000002915 0.000001979 33 1 -0.000002599 0.000000786 0.000001061 34 1 0.000000493 0.000000569 0.000000088 35 1 0.000000129 -0.000001769 -0.000000747 36 1 0.000000054 -0.000003257 -0.000001357 37 1 -0.000000220 -0.000002211 -0.000000845 38 1 0.000000090 -0.000001233 -0.000000499 39 1 0.000001839 0.000001501 0.000000138 40 1 0.000001507 0.000000526 -0.000000180 41 1 0.000000865 0.000002006 0.000000607 42 1 0.000000119 0.000001478 0.000000578 43 1 -0.000000815 -0.000000478 0.000000032 44 1 -0.000001826 -0.000000899 0.000000175 45 1 -0.000001456 -0.000000566 0.000000178 46 1 0.000002241 -0.000000206 -0.000000710 47 1 0.000002286 -0.000001614 -0.000001304 48 1 0.000001938 -0.000000623 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000103 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 27 45 DE= -1.09D-11 DEPred=-1.01D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00179 0.00249 0.00322 0.00589 Eigenvalues --- 0.00740 0.00980 0.01127 0.01465 0.01651 Eigenvalues --- 0.01773 0.01837 0.01873 0.02038 0.02101 Eigenvalues --- 0.02148 0.02157 0.02188 0.02195 0.02204 Eigenvalues --- 0.02209 0.02215 0.02227 0.02234 0.02248 Eigenvalues --- 0.02265 0.02269 0.02288 0.02311 0.02414 Eigenvalues --- 0.02488 0.02531 0.03128 0.03837 0.04525 Eigenvalues --- 0.04878 0.04974 0.05179 0.05501 0.05570 Eigenvalues --- 0.05668 0.05984 0.06750 0.06982 0.07431 Eigenvalues --- 0.07913 0.08508 0.08752 0.09472 0.12674 Eigenvalues --- 0.14657 0.15586 0.15838 0.15961 0.15980 Eigenvalues --- 0.15995 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16020 0.16050 0.16370 0.17275 0.17844 Eigenvalues --- 0.18960 0.19852 0.21465 0.21994 0.22010 Eigenvalues --- 0.22624 0.22956 0.23081 0.23618 0.23930 Eigenvalues --- 0.24631 0.24709 0.24842 0.24958 0.25109 Eigenvalues --- 0.25157 0.25300 0.25845 0.25925 0.27452 Eigenvalues --- 0.28032 0.29424 0.30418 0.30535 0.31259 Eigenvalues --- 0.33283 0.34024 0.34454 0.34576 0.34690 Eigenvalues --- 0.34715 0.34756 0.34942 0.35396 0.35492 Eigenvalues --- 0.35497 0.35524 0.35543 0.35581 0.35639 Eigenvalues --- 0.35727 0.35831 0.36130 0.36413 0.37503 Eigenvalues --- 0.39123 0.39456 0.40413 0.42211 0.42561 Eigenvalues --- 0.43039 0.43942 0.45829 0.45906 0.46557 Eigenvalues --- 0.46711 0.46945 0.47162 0.47428 0.47644 Eigenvalues --- 0.48067 0.49574 0.50026 0.51366 0.52234 Eigenvalues --- 0.52956 0.53563 0.54128 0.56094 0.60080 Eigenvalues --- 0.64892 0.68698 1.30263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.66831895D-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: 0.24847 0.75153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 0.00000 -0.00000 1.92539 A27 1.93814 0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 -0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 -0.00000 0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 -0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08659 -0.00000 -0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 -0.00000 0.00000 0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 -0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 -0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 -0.00000 0.00000 2.06793 A73 2.07379 0.00000 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0.00000 -0.00000 -0.00000 -0.01132 D80 3.11199 -0.00000 -0.00000 0.00000 -0.00000 3.11199 D81 -3.13256 0.00000 -0.00000 0.00000 0.00000 -3.13256 D82 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D83 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D84 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D86 3.13933 -0.00000 -0.00000 0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 0.00000 -0.00000 0.00000 -3.11656 D88 0.01583 0.00000 0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 0.00000 -0.00000 0.00000 0.00000 3.13868 D90 0.00092 0.00000 -0.00000 0.00000 0.00000 0.00092 D91 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 -0.00000 0.00000 -3.13151 D93 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 0.00000 0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D97 -0.00019 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.077168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947824 6.665232 2 9 0 -2.011085 10.803296 2.889617 3 9 0 2.350926 9.528672 -0.056994 4 8 0 1.107011 8.410704 4.442774 5 7 0 1.133997 11.171123 5.057321 6 7 0 2.182984 10.901970 5.860203 7 7 0 2.700907 12.556621 4.412171 8 7 0 -0.483139 7.355961 6.490744 9 7 0 3.712765 4.224478 12.038970 10 6 0 3.095347 11.756931 5.438417 11 6 0 1.461356 12.153701 4.198994 12 6 0 -0.086779 10.393102 5.138053 13 6 0 -0.044955 9.172885 4.182941 14 6 0 -1.330287 8.308149 4.366306 15 6 0 -1.303742 7.079568 3.447146 16 6 0 -1.463342 7.861029 5.798936 17 6 0 -2.194671 7.256135 8.036030 18 6 0 -0.876021 7.013161 7.769762 19 6 0 2.938089 4.697831 11.320202 20 6 0 0.107445 6.424297 8.696810 21 6 0 -0.143025 6.371685 10.074291 22 6 0 0.779578 5.803378 10.938316 23 6 0 1.975745 5.285396 10.427481 24 6 0 2.242389 5.340019 9.055141 25 6 0 1.310144 5.907416 8.199183 26 6 0 0.061341 9.664371 2.744311 27 6 0 1.175566 9.352822 1.966133 28 6 0 1.266258 9.841956 0.672076 29 6 0 0.287211 10.640510 0.103482 30 6 0 -0.829294 10.957349 0.870820 31 6 0 -0.919826 10.467440 2.162858 32 1 0 4.075956 11.809873 5.889647 33 1 0 0.773233 12.537876 3.458339 34 1 0 0.973105 7.974699 5.303979 35 1 0 -2.195473 8.928516 4.118938 36 1 0 -2.751172 7.051719 8.938618 37 1 0 -1.057129 6.792146 10.479408 38 1 0 0.584343 5.765784 12.003939 39 1 0 3.171359 4.937293 8.667602 40 1 0 1.505779 5.947196 7.133922 41 1 0 1.965747 8.735901 2.374021 42 1 0 0.400653 11.001983 -0.911403 43 1 0 -1.628459 11.578200 0.483456 44 1 0 -0.935165 11.038194 4.903913 45 1 0 -0.171148 10.053154 6.171762 46 1 0 -0.415897 6.478997 3.655730 47 1 0 -2.191683 6.465506 3.611395 48 1 0 -1.283281 7.386194 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226028 4.800530 0.000000 5 N 5.455329 3.837417 5.507702 2.828129 0.000000 6 N 5.988026 5.140460 6.076790 3.061574 1.348124 7 N 7.641819 5.253111 5.409658 4.441854 2.188842 8 N 2.555499 5.214100 7.458248 2.799149 4.384665 9 N 9.343796 12.639381 13.277855 9.056303 10.180833 10 C 7.260732 5.786315 5.976525 4.017714 2.082139 11 C 6.583833 3.949165 5.078932 3.767627 1.345119 12 C 4.072400 2.987754 5.803289 2.416289 1.449873 13 C 4.022147 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723327 3.831099 5.624384 2.928298 5.027530 16 C 1.734084 4.173858 7.184816 2.957708 4.272340 17 C 1.716941 6.253128 9.556354 5.014541 5.939686 18 C 2.539520 6.282460 8.831709 4.117570 5.355946 19 C 8.188671 11.525874 12.374263 8.027283 9.185964 20 C 3.984498 7.575440 9.555074 4.800184 6.068942 21 C 4.696625 8.645713 10.900885 6.118347 7.059418 22 C 6.071652 9.877678 11.715109 7.006955 7.970220 23 C 6.755330 10.156841 11.316818 6.807273 8.011801 24 C 6.293539 9.271090 10.029337 5.656157 7.156317 25 C 4.977573 7.949320 9.075306 4.518664 6.132613 26 C 5.240891 2.369222 3.620487 2.355820 2.961572 27 C 6.417436 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584163 29 C 7.801997 3.615414 2.349650 4.947077 5.053624 30 C 6.869152 2.344334 3.607736 4.795158 4.628931 31 C 5.549279 1.353449 4.062862 3.679165 3.618187 32 H 8.066238 6.860425 6.598647 4.739454 3.123442 33 H 6.731445 3.329360 4.888966 4.256063 2.134223 34 H 4.164953 4.768175 5.749197 0.974528 3.209962 35 H 2.834520 2.249451 6.202285 3.358483 4.122526 36 H 2.452788 7.156288 10.634272 6.078242 6.865020 37 H 4.417688 8.637377 11.406979 6.613938 7.305854 38 H 6.771034 10.732364 12.757204 8.027453 8.819031 39 H 7.120635 9.728969 9.893051 5.845964 7.486363 40 H 4.918574 7.346029 8.077779 3.670171 5.633818 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834455 4.505964 2.589252 5.990065 6.015984 43 H 7.292122 2.556657 4.508675 5.761253 5.358835 44 H 4.094489 2.295685 6.139027 3.359589 2.079094 45 H 3.531359 3.836738 6.740426 2.705685 2.048228 46 H 4.207423 4.672378 5.544380 2.582669 5.136407 47 H 3.481113 4.401136 6.593584 3.918720 5.940848 48 H 4.619301 3.528033 4.881540 3.307604 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481068 6.442474 0.000000 9 N 9.225307 11.340923 7.628540 0.000000 10 C 1.319571 1.359510 5.769011 10.034259 0.000000 11 C 2.201634 1.320710 5.661402 11.375704 2.088905 12 C 2.435626 3.602626 3.348297 10.005554 3.475080 13 C 3.281259 4.363711 2.969709 10.016206 4.256173 14 C 4.615487 5.856803 2.477409 10.048807 5.712247 15 C 5.708841 6.853218 3.164375 10.350668 6.722713 16 C 4.748345 6.427493 1.301726 8.885641 6.007469 17 C 6.098377 8.074291 2.308076 7.753211 7.415460 18 C 5.303467 7.402552 1.381215 6.860018 6.611375 19 C 8.298983 10.466027 6.487998 1.157935 9.189723 20 C 5.692430 7.917675 2.466479 5.385868 6.926880 21 C 6.610018 8.854433 3.731794 4.830899 7.808922 22 C 7.331604 9.585841 4.877076 3.508269 8.429500 23 C 7.242160 9.464699 5.082446 2.596090 8.247729 24 C 6.414550 8.593413 4.250725 3.508515 7.415186 25 C 5.583749 7.777378 2.869305 4.832063 6.710112 26 C 3.967595 4.256075 4.434069 11.371721 4.565327 27 C 4.310283 4.309767 5.216403 11.584444 4.639187 28 C 5.374075 4.839001 6.564865 12.913084 5.452586 29 C 6.066479 5.297378 7.223490 13.976973 6.131359 30 C 5.828451 5.249872 6.683813 13.809035 6.074956 31 C 4.846299 4.746978 5.348139 12.568734 5.339822 32 H 2.099642 2.152052 6.401874 9.771607 1.080743 33 H 3.229944 2.150831 6.134019 12.303685 3.150048 34 H 3.215916 4.977412 1.977850 8.181075 4.339040 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974738 8.973173 3.350915 7.706359 8.280834 37 H 6.980404 9.174059 4.069004 5.637113 8.203886 38 H 8.165877 10.403377 5.836395 3.487675 9.236074 39 H 6.666015 8.739805 4.893264 3.488172 7.545918 40 H 5.160499 7.247120 2.520732 5.647836 6.257354 41 H 4.110051 4.392314 4.984845 10.808157 4.448949 42 H 7.002954 6.004041 8.298574 14.987222 6.939131 43 H 6.625240 5.927522 7.431458 14.701558 6.848207 44 H 3.264338 3.970950 4.034996 10.905917 4.128838 45 H 2.521804 4.196690 2.733849 9.136868 3.756414 46 H 5.583599 6.871985 2.968314 9.612878 6.585089 47 H 6.623977 7.853684 3.464489 10.531322 7.699992 48 H 6.029578 6.830816 4.169381 11.308692 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754948 2.547338 1.559958 0.000000 15 C 5.827337 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956871 2.518775 1.506668 2.483359 17 C 7.216337 4.762566 4.810561 3.914175 4.677904 18 C 6.681231 4.355776 4.268531 3.669722 4.344234 19 C 10.415485 8.933359 8.936731 8.922449 9.254773 20 C 7.408744 5.334218 5.287057 4.936520 5.475382 21 C 8.397907 6.367213 6.524136 6.143336 6.765162 22 C 9.284927 7.447092 7.593979 7.342800 7.879500 23 C 9.286132 7.636800 7.628242 7.536891 7.918281 24 C 8.403477 6.804575 6.607657 6.599923 6.859350 25 C 7.418925 5.607432 5.350681 5.237016 5.548712 26 C 3.205138 2.506589 1.523980 2.531173 3.006432 27 C 3.593364 3.568862 2.536984 3.623738 3.675330 28 C 4.221537 4.698875 3.806982 4.768852 4.683663 29 C 4.521237 5.054502 4.348131 5.121317 5.137269 30 C 4.213678 4.367949 3.843130 4.414485 4.679716 31 C 3.557999 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181550 6.618920 7.568536 33 H 1.081515 2.856767 3.538028 4.810384 5.840126 34 H 4.350108 2.645668 1.931016 2.509190 3.071339 35 H 4.876538 2.762281 2.165304 1.092975 2.159884 36 H 8.138774 5.719101 5.868511 4.950108 5.679093 37 H 8.633228 6.514486 6.807195 6.304196 7.042453 38 H 10.123823 8.306796 8.554085 8.274229 8.860565 39 H 8.658471 7.269047 6.956803 7.080158 7.202017 40 H 6.865600 5.126969 4.638764 4.612706 4.771581 41 H 3.907211 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099528 5.431068 6.173095 6.106328 43 H 4.866558 5.044453 4.688200 5.085142 5.396905 44 H 2.735795 1.091203 2.188984 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001789 4.198311 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758708 10.319307 6.777348 27 C 4.886682 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537699 7.935274 11.943183 8.798841 29 C 6.574812 8.974355 8.560527 12.967552 9.573613 30 C 5.854531 8.179454 7.946961 12.750072 9.092423 31 C 4.506645 6.814092 6.585691 11.490381 7.752085 32 H 6.803339 8.041409 7.146002 9.020355 7.254907 33 H 5.688019 7.593451 7.199366 11.312020 8.078410 34 H 2.488810 4.244436 3.228607 7.126988 3.829414 35 H 2.120834 4.259163 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734846 2.724670 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879642 4.636446 2.673582 3.405819 40 H 3.776324 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180329 6.336994 9.863347 6.983871 42 H 7.639942 10.041097 9.638631 13.992608 10.647015 43 H 6.488370 8.720219 8.631106 13.624533 9.850648 44 H 3.342815 5.069564 4.941404 9.816876 6.063097 45 H 2.571804 3.923449 3.505995 8.053152 4.429682 46 H 2.756898 4.791138 4.174003 8.553707 5.068468 47 H 2.695051 4.494719 4.395783 9.426821 5.581141 48 H 3.437680 5.711740 5.399111 10.229155 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038169 9.086520 9.048285 7.955097 6.740167 27 C 8.738884 9.656885 9.422243 8.215518 7.123191 28 C 10.120796 11.042764 10.790437 9.565356 8.493519 29 C 10.854723 11.875769 11.752164 10.585373 9.433396 30 C 10.305492 11.423938 11.461635 10.390993 9.153356 31 C 8.942561 10.082168 10.175554 9.153885 7.886939 32 H 8.055119 8.510766 8.220196 7.432451 6.915394 33 H 9.090229 10.064967 10.129829 9.235353 8.168652 34 H 5.154733 6.041344 5.872640 4.756451 3.573438 35 H 6.798247 8.069779 8.394588 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129832 8.761524 7.499727 6.508660 42 H 11.934015 12.945459 12.795725 11.609557 10.477813 43 H 11.013557 12.184060 12.307449 11.285927 10.016268 44 H 7.009750 8.170536 8.489870 7.732964 6.498084 45 H 5.365047 6.456353 6.741795 6.029317 4.846834 46 H 6.425255 7.410916 7.280195 6.125144 4.893760 47 H 6.780474 7.934140 8.075837 7.110703 5.798453 48 H 7.825595 8.926427 8.915805 7.805240 6.523427 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532942 5.462904 6.244208 7.014393 7.069434 33 H 3.045268 3.540215 3.908237 3.884750 3.429492 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022253 4.969790 5.021806 4.066064 36 H 7.287360 8.326458 9.605253 10.008538 9.167165 37 H 8.326606 9.166125 10.530110 11.147959 10.475008 38 H 10.060478 10.675858 12.061978 12.863597 12.365155 39 H 8.191634 8.269812 9.571498 10.685933 10.631845 40 H 5.930638 6.197852 7.548640 8.540444 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347394 3.694099 4.800139 5.516432 5.289826 47 H 4.007578 4.730946 5.656621 5.990077 5.435393 48 H 2.667838 3.178192 3.938665 4.280922 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375651 0.000000 33 H 2.971772 4.165241 0.000000 34 H 4.434365 4.967822 4.926350 0.000000 35 H 2.796750 7.125199 4.719861 3.514823 0.000000 36 H 7.805889 8.862614 8.517793 5.285142 5.201969 37 H 9.093494 8.520097 9.255217 5.683778 6.805548 38 H 11.009767 9.279382 10.905237 7.065401 8.938876 39 H 9.467419 7.467777 9.521360 5.037074 8.088455 40 H 7.143363 6.521120 7.581793 2.782660 5.628291 41 H 3.371846 5.124638 4.129510 3.185816 4.516369 42 H 3.388286 7.772697 4.646765 6.937084 6.028554 43 H 2.134559 7.862629 3.941958 6.556737 4.534210 44 H 2.799889 5.165123 2.693947 3.631329 2.579788 45 H 4.099203 4.604731 3.798469 2.526329 3.094640 46 H 4.288390 7.320202 6.177621 2.623581 3.062939 47 H 4.441998 8.546109 6.759277 3.893377 2.514762 48 H 3.111579 7.776578 5.647241 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866412 10.171784 7.449302 5.535802 42 H 11.070749 12.231043 13.937632 11.671102 9.565533 43 H 9.656049 11.097378 13.092067 11.581026 9.260688 44 H 5.955561 7.009275 8.973159 8.261349 6.070371 45 H 4.829143 5.474938 7.277815 6.601030 4.538361 46 H 5.804345 6.860890 8.438113 6.353277 4.009173 47 H 5.388504 6.968752 8.867397 7.527476 5.133037 48 H 6.710704 8.105399 9.918122 8.070729 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479418 6.126622 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915172 4.848635 48 H 3.518311 5.183449 4.621824 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903214608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000016 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3025 2461. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000002921 -0.000001226 2 9 -0.000000977 -0.000001318 -0.000000263 3 9 0.000001014 0.000002866 0.000000886 4 8 0.000000454 0.000000830 0.000000246 5 7 -0.000001901 0.000000686 0.000000945 6 7 -0.000002137 0.000001398 0.000001025 7 7 -0.000002814 0.000002166 0.000001712 8 7 0.000000542 -0.000000876 -0.000000480 9 7 0.000001261 0.000001281 0.000000136 10 6 -0.000002624 0.000002248 0.000001649 11 6 -0.000002584 0.000001150 0.000001255 12 6 -0.000001370 -0.000000233 0.000000283 13 6 -0.000000125 0.000000012 0.000000003 14 6 0.000000547 -0.000001079 -0.000000609 15 6 0.000001829 -0.000000853 -0.000000847 16 6 0.000000492 -0.000001611 -0.000000687 17 6 0.000000148 -0.000002646 -0.000001121 18 6 0.000000511 -0.000001468 -0.000000852 19 6 0.000001183 0.000000759 0.000000045 20 6 0.000000617 -0.000000904 -0.000000533 21 6 0.000000199 -0.000001436 -0.000000635 22 6 0.000000382 -0.000000857 -0.000000483 23 6 0.000000974 0.000000209 -0.000000203 24 6 0.000001358 0.000000736 -0.000000051 25 6 0.000001213 0.000000182 -0.000000278 26 6 -0.000000054 0.000000379 0.000000153 27 6 0.000000515 0.000001439 0.000000442 28 6 0.000000515 0.000001818 0.000000631 29 6 0.000000075 0.000001181 0.000000439 30 6 -0.000000420 0.000000089 0.000000166 31 6 -0.000000503 -0.000000278 0.000000020 32 1 -0.000002787 0.000002927 0.000001961 33 1 -0.000002585 0.000000827 0.000001011 34 1 0.000000484 0.000000563 0.000000096 35 1 0.000000108 -0.000001730 -0.000000758 36 1 0.000000034 -0.000003264 -0.000001351 37 1 -0.000000268 -0.000002250 -0.000000847 38 1 0.000000054 -0.000001266 -0.000000523 39 1 0.000001836 0.000001575 0.000000134 40 1 0.000001522 0.000000570 -0.000000179 41 1 0.000000846 0.000002006 0.000000586 42 1 0.000000111 0.000001479 0.000000585 43 1 -0.000000812 -0.000000466 0.000000035 44 1 -0.000001876 -0.000000905 0.000000136 45 1 -0.000001450 -0.000000559 0.000000163 46 1 0.000002247 -0.000000202 -0.000000706 47 1 0.000002266 -0.000001631 -0.000001305 48 1 0.000001938 -0.000000618 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001240 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 0.000000023 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 27 46 DE= -3.18D-12 DEPred=-4.08D-11 R= 7.81D-02 Trust test= 7.81D-02 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00244 0.00314 0.00348 0.00597 Eigenvalues --- 0.00730 0.00886 0.01000 0.01378 0.01647 Eigenvalues --- 0.01744 0.01797 0.01871 0.02032 0.02101 Eigenvalues --- 0.02148 0.02158 0.02186 0.02196 0.02204 Eigenvalues --- 0.02210 0.02216 0.02227 0.02234 0.02244 Eigenvalues --- 0.02266 0.02268 0.02285 0.02294 0.02406 Eigenvalues --- 0.02487 0.02529 0.03129 0.03845 0.04531 Eigenvalues --- 0.04879 0.04962 0.05158 0.05443 0.05560 Eigenvalues --- 0.05662 0.05943 0.06733 0.06942 0.07611 Eigenvalues --- 0.07920 0.08520 0.08761 0.09413 0.12713 Eigenvalues --- 0.14331 0.15550 0.15824 0.15960 0.15973 Eigenvalues --- 0.15995 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16019 0.16034 0.16334 0.17320 0.17856 Eigenvalues --- 0.19030 0.19984 0.21273 0.22003 0.22102 Eigenvalues --- 0.22770 0.22946 0.23153 0.23614 0.23914 Eigenvalues --- 0.24633 0.24721 0.24838 0.24944 0.25095 Eigenvalues --- 0.25175 0.25306 0.25764 0.25914 0.27646 Eigenvalues --- 0.28180 0.29395 0.30196 0.30458 0.31063 Eigenvalues --- 0.33252 0.33906 0.34332 0.34569 0.34574 Eigenvalues --- 0.34717 0.34738 0.34958 0.35405 0.35492 Eigenvalues --- 0.35500 0.35524 0.35544 0.35583 0.35609 Eigenvalues --- 0.35729 0.35829 0.36135 0.36232 0.37732 Eigenvalues --- 0.39116 0.39554 0.40135 0.42092 0.42559 Eigenvalues --- 0.43065 0.43885 0.45792 0.45854 0.46492 Eigenvalues --- 0.46682 0.46961 0.47166 0.47397 0.47588 Eigenvalues --- 0.48070 0.49550 0.50113 0.50860 0.52250 Eigenvalues --- 0.53102 0.53563 0.54118 0.56162 0.60076 Eigenvalues --- 0.64771 0.68299 1.30243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.10123882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86606 0.13394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.498993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947808 6.665223 2 9 0 -2.011081 10.803301 2.889626 3 9 0 2.350922 9.528678 -0.056997 4 8 0 1.107010 8.410692 4.442768 5 7 0 1.134002 11.171113 5.057323 6 7 0 2.182996 10.901950 5.860194 7 7 0 2.700906 12.556619 4.412178 8 7 0 -0.483141 7.355956 6.490740 9 7 0 3.712771 4.224509 12.038981 10 6 0 3.095355 11.756917 5.438411 11 6 0 1.461354 12.153701 4.199007 12 6 0 -0.086774 10.393091 5.138057 13 6 0 -0.044955 9.172879 4.182939 14 6 0 -1.330289 8.308145 4.366302 15 6 0 -1.303747 7.079567 3.447137 16 6 0 -1.463345 7.861020 5.798930 17 6 0 -2.194676 7.256121 8.036022 18 6 0 -0.876024 7.013153 7.769757 19 6 0 2.938093 4.697855 11.320210 20 6 0 0.107443 6.424295 8.696808 21 6 0 -0.143026 6.371694 10.074290 22 6 0 0.779579 5.803395 10.938318 23 6 0 1.975747 5.285410 10.427485 24 6 0 2.242389 5.340023 9.055144 25 6 0 1.310142 5.907412 8.199183 26 6 0 0.061341 9.664370 2.744311 27 6 0 1.175564 9.352822 1.966130 28 6 0 1.266256 9.841962 0.672076 29 6 0 0.287211 10.640522 0.103487 30 6 0 -0.829293 10.957361 0.870828 31 6 0 -0.919825 10.467445 2.162863 32 1 0 4.075968 11.809853 5.889633 33 1 0 0.773225 12.537885 3.458361 34 1 0 0.973105 7.974689 5.303974 35 1 0 -2.195474 8.928515 4.118936 36 1 0 -2.751178 7.051703 8.938609 37 1 0 -1.057129 6.792156 10.479404 38 1 0 0.584347 5.765809 12.003941 39 1 0 3.171359 4.937295 8.667608 40 1 0 1.505776 5.947185 7.133921 41 1 0 1.965743 8.735896 2.374014 42 1 0 0.400653 11.002000 -0.911396 43 1 0 -1.628456 11.578216 0.483468 44 1 0 -0.935160 11.038185 4.903923 45 1 0 -0.171138 10.053139 6.171765 46 1 0 -0.415905 6.478992 3.655721 47 1 0 -2.191691 6.465509 3.611382 48 1 0 -1.283282 7.386197 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226029 4.800531 0.000000 5 N 5.455337 3.837414 5.507700 2.828131 0.000000 6 N 5.988038 5.140456 6.076778 3.061570 1.348124 7 N 7.641826 5.253105 5.409663 4.441863 2.188842 8 N 2.555499 5.214097 7.458250 2.799149 4.384662 9 N 9.343796 12.639370 13.277859 9.056301 10.180810 10 C 7.260743 5.786310 5.976516 4.017716 2.082138 11 C 6.583838 3.949159 5.078942 3.767637 1.345119 12 C 4.072405 2.987753 5.803289 2.416289 1.449873 13 C 4.022150 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840160 15 C 3.723323 3.831101 5.624385 2.928297 5.027531 16 C 1.734084 4.173857 7.184817 2.957709 4.272342 17 C 1.716941 6.253126 9.556356 5.014543 5.939689 18 C 2.539520 6.282456 8.831711 4.117571 5.355943 19 C 8.188671 11.525864 12.374267 8.027281 9.185944 20 C 3.984498 7.575434 9.555077 4.800184 6.068933 21 C 4.696625 8.645702 10.900885 6.118345 7.059404 22 C 6.071652 9.877666 11.715110 7.006952 7.970201 23 C 6.755330 10.156832 11.316822 6.807271 8.011783 24 C 6.293539 9.271086 10.029344 5.656157 7.156305 25 C 4.977573 7.949318 9.075313 4.518665 6.132606 26 C 5.240892 2.369222 3.620487 2.355820 2.961570 27 C 6.417437 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584160 29 C 7.801997 3.615414 2.349650 4.947077 5.053620 30 C 6.869152 2.344334 3.607736 4.795158 4.628926 31 C 5.549279 1.353449 4.062862 3.679165 3.618183 32 H 8.066251 6.860419 6.598633 4.739454 3.123442 33 H 6.731446 3.329354 4.888988 4.256077 2.134223 34 H 4.164957 4.768174 5.749198 0.974528 3.209961 35 H 2.834520 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156286 10.634273 6.078245 6.865023 37 H 4.417687 8.637363 11.406977 6.613935 7.305839 38 H 6.771034 10.732349 12.757203 8.027449 8.819010 39 H 7.120635 9.728966 9.893061 5.845965 7.486352 40 H 4.918575 7.346032 8.077789 3.670176 5.633817 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834455 4.505964 2.589252 5.990066 6.015979 43 H 7.292122 2.556657 4.508675 5.761253 5.358830 44 H 4.094491 2.295685 6.139029 3.359589 2.079094 45 H 3.531369 3.836739 6.740425 2.705684 2.048228 46 H 4.207418 4.672381 5.544384 2.582669 5.136409 47 H 3.481109 4.401136 6.593584 3.918720 5.940849 48 H 4.619299 3.528037 4.881538 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442474 0.000000 9 N 9.225283 11.340902 7.628540 0.000000 10 C 1.319571 1.359510 5.769011 10.034236 0.000000 11 C 2.201634 1.320710 5.661401 11.375683 2.088905 12 C 2.435627 3.602626 3.348290 10.005534 3.475080 13 C 3.281255 4.363714 2.969707 10.016200 4.256173 14 C 4.615486 5.856806 2.477409 10.048807 5.712247 15 C 5.708838 6.853222 3.164380 10.350681 6.722713 16 C 4.748348 6.427497 1.301726 8.885642 6.007473 17 C 6.098386 8.074295 2.308076 7.753211 7.415469 18 C 5.303468 7.402552 1.381215 6.860018 6.611378 19 C 8.298961 10.466009 6.487999 1.157935 9.189703 20 C 5.692424 7.917670 2.466479 5.385868 6.926877 21 C 6.610008 8.854420 3.731793 4.830899 7.808912 22 C 7.331588 9.585825 4.877075 3.508269 8.429485 23 C 7.242143 9.464685 5.082446 2.596090 8.247714 24 C 6.414536 8.593406 4.250726 3.508515 7.415176 25 C 5.583741 7.777377 2.869307 4.832063 6.710108 26 C 3.967588 4.256077 4.434068 11.371716 4.565322 27 C 4.310273 4.309772 5.216404 11.584444 4.639181 28 C 5.374063 4.839003 6.564866 12.913084 5.452578 29 C 6.066467 5.297374 7.223491 13.976971 6.131348 30 C 5.828441 5.249866 6.683812 13.809029 6.074946 31 C 4.846292 4.746974 5.348137 12.568727 5.339815 32 H 2.099642 2.152052 6.401875 9.771583 1.080743 33 H 3.229944 2.150831 6.134017 12.303666 3.150048 34 H 3.215910 4.977417 1.977851 8.181072 4.339040 35 H 5.108564 6.101120 3.321216 10.943589 6.142780 36 H 6.974749 8.973177 3.350915 7.706359 8.280844 37 H 6.980395 9.174044 4.069002 5.637113 8.203876 38 H 8.165859 10.403355 5.836394 3.487674 9.236056 39 H 6.666000 8.739801 4.893265 3.488173 7.545908 40 H 5.160495 7.247127 2.520735 5.647836 6.257356 41 H 4.110042 4.392324 4.984847 10.808159 4.448946 42 H 7.002942 6.004036 8.298575 14.987221 6.939119 43 H 6.625231 5.927513 7.431456 14.701551 6.848196 44 H 3.264339 3.970949 4.034987 10.905893 4.128839 45 H 2.521806 4.196689 2.733841 9.136843 3.756414 46 H 5.583596 6.871993 2.968319 9.612893 6.585091 47 H 6.623976 7.853687 3.464497 10.531342 7.699993 48 H 6.029571 6.830817 4.169385 11.308702 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754951 2.547339 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518776 1.506668 2.483359 17 C 7.216337 4.762566 4.810562 3.914175 4.677904 18 C 6.681229 4.355771 4.268530 3.669722 4.344237 19 C 10.415466 8.933340 8.936724 8.922450 9.254784 20 C 7.408737 5.334207 5.287054 4.936521 5.475388 21 C 8.397892 6.367197 6.524129 6.143334 6.765169 22 C 9.284908 7.447074 7.593972 7.342799 7.879508 23 C 9.286117 7.636783 7.628237 7.536891 7.918291 24 C 8.403469 6.804563 6.607655 6.599925 6.859361 25 C 7.418922 5.607422 5.350680 5.237019 5.548721 26 C 3.205143 2.506589 1.523980 2.531173 3.006432 27 C 3.593374 3.568862 2.536984 3.623738 3.675330 28 C 4.221545 4.698874 3.806982 4.768852 4.683664 29 C 4.521239 5.054501 4.348131 5.121317 5.137270 30 C 4.213676 4.367949 3.843129 4.414486 4.679718 31 C 3.557998 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618920 7.568535 33 H 1.081515 2.856767 3.538036 4.810388 5.840135 34 H 4.350113 2.645664 1.931016 2.509192 3.071341 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138774 5.719102 5.868512 4.950108 5.679093 37 H 8.633210 6.514469 6.807188 6.304193 7.042457 38 H 10.123799 8.306775 8.554076 8.274227 8.860573 39 H 8.658466 7.269035 6.956802 7.080162 7.202028 40 H 6.865606 5.126965 4.638767 4.612711 4.771591 41 H 3.907224 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099527 5.431068 6.173096 6.106330 43 H 4.866553 5.044453 4.688199 5.085142 5.396908 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155723 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319303 6.777346 27 C 4.886683 7.252466 6.585222 10.595944 7.417491 28 C 6.136733 8.537700 7.935275 11.943184 8.798842 29 C 6.574812 8.974355 8.560527 12.967550 9.573612 30 C 5.854531 8.179453 7.946960 12.750066 9.092421 31 C 4.506645 6.814091 6.585689 11.490374 7.752081 32 H 6.803344 8.041420 7.146007 9.020335 7.254905 33 H 5.688020 7.593448 7.199362 11.312003 8.078402 34 H 2.488813 4.244439 3.228608 7.126985 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734848 2.724670 4.588557 2.160833 38 H 6.861859 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776327 4.027461 2.685804 4.597540 2.150717 41 H 4.924846 7.180331 6.336996 9.863349 6.983874 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720217 8.631104 13.624526 9.850644 44 H 3.342812 5.069559 4.941394 9.816854 6.063083 45 H 2.571806 3.923451 3.505988 8.053128 4.429667 46 H 2.756897 4.791137 4.174006 8.553721 5.068475 47 H 2.695052 4.494721 4.395790 9.426840 5.581153 48 H 3.437681 5.711740 5.399114 10.229165 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038163 9.086514 9.048282 7.955097 6.740168 27 C 8.738882 9.656883 9.422243 8.215521 7.123195 28 C 10.120793 11.042762 10.790438 9.565361 8.493524 29 C 10.854718 11.875765 11.752163 10.585376 9.433399 30 C 10.305484 11.423930 11.461630 10.390993 9.153358 31 C 8.942553 10.082159 10.175549 9.153884 7.886939 32 H 8.055112 8.510754 8.220182 7.432441 6.915390 33 H 9.090212 10.064947 10.129815 9.235348 8.168650 34 H 5.154731 6.041341 5.872638 4.756451 3.573439 35 H 6.798243 8.069776 8.394587 7.545731 6.169669 36 H 2.924832 4.245392 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129833 8.761527 7.499732 6.508666 42 H 11.934011 12.945455 12.795724 11.609561 10.477817 43 H 11.013548 12.184050 12.307444 11.285926 10.016269 44 H 7.009730 8.170513 8.489849 7.732949 6.498073 45 H 5.365028 6.456331 6.741773 6.029299 4.846820 46 H 6.425262 7.410926 7.280207 6.125157 4.893770 47 H 6.780487 7.934155 8.075854 7.110719 5.798467 48 H 7.825600 8.926434 8.915813 7.805249 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462895 6.244195 7.014378 7.069422 33 H 3.045281 3.540234 3.908256 3.884762 3.429497 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066064 36 H 7.287360 8.326459 9.605254 10.008538 9.167164 37 H 8.326599 9.166120 10.530105 11.147952 10.474997 38 H 10.060470 10.675854 12.061973 12.863590 12.365144 39 H 8.191636 8.269817 9.571505 10.685939 10.631848 40 H 5.930644 6.197860 7.548649 8.540452 8.353487 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347397 3.694102 4.800143 5.516437 5.289831 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667836 3.178189 3.938664 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967820 4.926358 0.000000 35 H 2.796749 7.125199 4.719861 3.514824 0.000000 36 H 7.805888 8.862628 8.517789 5.285145 5.201969 37 H 9.093484 8.520092 9.255195 5.683776 6.805542 38 H 11.009756 9.279367 10.905211 7.065398 8.938871 39 H 9.467420 7.467765 9.521359 5.037074 8.088458 40 H 7.143368 6.521121 7.581801 2.782664 5.628295 41 H 3.371846 5.124631 4.129532 3.185817 4.516368 42 H 3.388286 7.772681 4.646776 6.937084 6.028553 43 H 2.134558 7.862616 3.941957 6.556737 4.534209 44 H 2.799891 5.165123 2.693943 3.631325 2.579787 45 H 4.099204 4.604732 3.798467 2.526323 3.094643 46 H 4.288393 7.320202 6.177635 2.623584 3.062939 47 H 4.441998 8.546110 6.759282 3.893382 2.514761 48 H 3.111581 7.776572 5.647251 3.725143 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866410 10.171783 7.449309 5.535810 42 H 11.070749 12.231036 13.937625 11.671109 9.565542 43 H 9.656047 11.097366 13.092054 11.581028 9.260694 44 H 5.955557 7.009253 8.973133 8.261337 6.070366 45 H 4.829146 5.474919 7.277790 6.601013 4.538352 46 H 5.804344 6.860895 8.438123 6.353290 4.009183 47 H 5.388506 6.968762 8.867413 7.527493 5.133050 48 H 6.710705 8.105402 9.918129 8.070740 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506963 0.000000 45 H 4.552395 7.169271 6.066825 1.778052 0.000000 46 H 3.522589 6.479424 6.126627 4.755405 4.377775 47 H 4.895916 6.910537 6.020038 4.915170 4.848637 48 H 3.518306 5.183450 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905034010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000021 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2238 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000002958 -0.000001204 2 9 -0.000000988 -0.000001322 -0.000000284 3 9 0.000001038 0.000002856 0.000000902 4 8 0.000000391 0.000000891 0.000000200 5 7 -0.000002075 0.000000729 0.000000779 6 7 -0.000002033 0.000001499 0.000001315 7 7 -0.000002928 0.000002066 0.000001659 8 7 0.000000693 -0.000000890 -0.000000643 9 7 0.000001342 0.000001182 0.000000197 10 6 -0.000002580 0.000002242 0.000001625 11 6 -0.000002454 0.000001231 0.000001068 12 6 -0.000001423 -0.000000259 0.000000296 13 6 -0.000000073 -0.000000097 -0.000000007 14 6 0.000000477 -0.000001137 -0.000000594 15 6 0.000001847 -0.000000878 -0.000000891 16 6 0.000000359 -0.000001404 -0.000000830 17 6 0.000000143 -0.000002559 -0.000001115 18 6 0.000000373 -0.000001518 -0.000000612 19 6 0.000000965 0.000000912 -0.000000154 20 6 0.000000636 -0.000000917 -0.000000548 21 6 0.000000200 -0.000001393 -0.000000588 22 6 0.000000456 -0.000000945 -0.000000457 23 6 0.000001007 0.000000181 -0.000000121 24 6 0.000001427 0.000000719 0.000000009 25 6 0.000001216 0.000000167 -0.000000270 26 6 0.000000014 0.000000424 0.000000184 27 6 0.000000435 0.000001520 0.000000506 28 6 0.000000554 0.000001823 0.000000576 29 6 0.000000037 0.000001130 0.000000488 30 6 -0.000000493 0.000000087 0.000000148 31 6 -0.000000411 -0.000000288 0.000000060 32 1 -0.000002818 0.000002923 0.000002005 33 1 -0.000002580 0.000000755 0.000001055 34 1 0.000000505 0.000000523 0.000000093 35 1 0.000000150 -0.000001765 -0.000000732 36 1 0.000000038 -0.000003277 -0.000001352 37 1 -0.000000278 -0.000002252 -0.000000864 38 1 0.000000038 -0.000001272 -0.000000569 39 1 0.000001807 0.000001584 0.000000130 40 1 0.000001523 0.000000590 -0.000000212 41 1 0.000000868 0.000002011 0.000000591 42 1 0.000000113 0.000001482 0.000000555 43 1 -0.000000818 -0.000000477 0.000000023 44 1 -0.000001796 -0.000000890 0.000000149 45 1 -0.000001506 -0.000000584 0.000000190 46 1 0.000002252 -0.000000210 -0.000000708 47 1 0.000002285 -0.000001614 -0.000001288 48 1 0.000001921 -0.000000619 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001241 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 0.000000056 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 27 47 DE= -5.46D-12 DEPred=-2.50D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00260 0.00323 0.00390 0.00671 Eigenvalues --- 0.00739 0.00971 0.01011 0.01397 0.01654 Eigenvalues --- 0.01756 0.01830 0.01919 0.02036 0.02102 Eigenvalues --- 0.02148 0.02158 0.02189 0.02197 0.02204 Eigenvalues --- 0.02209 0.02216 0.02227 0.02234 0.02246 Eigenvalues --- 0.02267 0.02268 0.02287 0.02295 0.02415 Eigenvalues --- 0.02490 0.02768 0.03133 0.03852 0.04533 Eigenvalues --- 0.04882 0.04956 0.05188 0.05505 0.05554 Eigenvalues --- 0.05664 0.05946 0.06713 0.06987 0.07565 Eigenvalues --- 0.07950 0.08494 0.08769 0.09435 0.12708 Eigenvalues --- 0.14267 0.15548 0.15774 0.15962 0.15980 Eigenvalues --- 0.15994 0.16000 0.16003 0.16007 0.16009 Eigenvalues --- 0.16021 0.16036 0.16321 0.17326 0.17893 Eigenvalues --- 0.19066 0.20032 0.21267 0.22007 0.22019 Eigenvalues --- 0.22692 0.22938 0.23141 0.23616 0.23907 Eigenvalues --- 0.24639 0.24735 0.24850 0.24938 0.25102 Eigenvalues --- 0.25168 0.25248 0.25838 0.25917 0.27323 Eigenvalues --- 0.28244 0.29409 0.30287 0.30429 0.31101 Eigenvalues --- 0.33275 0.33919 0.34300 0.34571 0.34576 Eigenvalues --- 0.34716 0.34737 0.34960 0.35413 0.35493 Eigenvalues --- 0.35505 0.35524 0.35543 0.35581 0.35611 Eigenvalues --- 0.35733 0.35838 0.36140 0.36220 0.37737 Eigenvalues --- 0.39093 0.39516 0.40056 0.42088 0.42562 Eigenvalues --- 0.43037 0.43913 0.45807 0.45842 0.46469 Eigenvalues --- 0.46675 0.46991 0.47222 0.47438 0.47611 Eigenvalues --- 0.48063 0.49657 0.50104 0.51055 0.52258 Eigenvalues --- 0.52981 0.53542 0.54163 0.56103 0.60047 Eigenvalues --- 0.64565 0.68095 1.30193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.83441069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45776375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 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-3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.991457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963012 7.947854 6.665245 2 9 0 -2.011091 10.803284 2.889604 3 9 0 2.350936 9.528670 -0.056987 4 8 0 1.107016 8.410721 4.442784 5 7 0 1.133984 11.171141 5.057319 6 7 0 2.182963 10.902003 5.860217 7 7 0 2.700897 12.556634 4.412166 8 7 0 -0.483135 7.355964 6.490746 9 7 0 3.712753 4.224424 12.038953 10 6 0 3.095329 11.756960 5.438428 11 6 0 1.461349 12.153706 4.198982 12 6 0 -0.086790 10.393115 5.138047 13 6 0 -0.044955 9.172894 4.182943 14 6 0 -1.330282 8.308150 4.366309 15 6 0 -1.303726 7.079564 3.447156 16 6 0 -1.463337 7.861038 5.798941 17 6 0 -2.194660 7.256163 8.036042 18 6 0 -0.876014 7.013173 7.769768 19 6 0 2.938081 4.697791 11.320189 20 6 0 0.107449 6.424298 8.696812 21 6 0 -0.143014 6.371693 10.074295 22 6 0 0.779585 5.803373 10.938315 23 6 0 1.975741 5.285370 10.427474 24 6 0 2.242378 5.339988 9.055132 25 6 0 1.310137 5.907397 8.199179 26 6 0 0.061342 9.664372 2.744310 27 6 0 1.175572 9.352826 1.966137 28 6 0 1.266264 9.841952 0.672078 29 6 0 0.287213 10.640495 0.103475 30 6 0 -0.829297 10.957331 0.870808 31 6 0 -0.919829 10.467430 2.162849 32 1 0 4.075932 11.809911 5.889669 33 1 0 0.773233 12.537869 3.458313 34 1 0 0.973106 7.974712 5.303987 35 1 0 -2.195472 8.928510 4.118935 36 1 0 -2.751159 7.051757 8.938634 37 1 0 -1.057108 6.792169 10.479416 38 1 0 0.584357 5.765783 12.003939 39 1 0 3.171340 4.937246 8.667589 40 1 0 1.505765 5.947173 7.133916 41 1 0 1.965756 8.735912 2.374031 42 1 0 0.400655 11.001962 -0.911412 43 1 0 -1.628465 11.578174 0.483437 44 1 0 -0.935176 11.038203 4.903898 45 1 0 -0.171164 10.053173 6.171759 46 1 0 -0.415877 6.479001 3.655746 47 1 0 -2.191663 6.465497 3.611408 48 1 0 -1.283266 7.386184 2.398980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828571 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660333 4.226028 4.800531 0.000000 5 N 5.455308 3.837422 5.507704 2.828126 0.000000 6 N 5.987999 5.140465 6.076805 3.061578 1.348124 7 N 7.641798 5.253119 5.409655 4.441845 2.188842 8 N 2.555499 5.214105 7.458246 2.799150 4.384674 9 N 9.343795 12.639398 13.277852 9.056309 10.180871 10 C 7.260707 5.786323 5.976536 4.017712 2.082139 11 C 6.583816 3.949171 5.078922 3.767616 1.345119 12 C 4.072381 2.987754 5.803289 2.416288 1.449872 13 C 4.022139 2.862969 4.883020 1.405511 2.479399 14 C 2.842662 2.978230 5.882737 2.440653 3.840158 15 C 3.723339 3.831099 5.624385 2.928298 5.027529 16 C 1.734083 4.173858 7.184816 2.957706 4.272336 17 C 1.716941 6.253126 9.556352 5.014536 5.939673 18 C 2.539520 6.282463 8.831706 4.117568 5.355947 19 C 8.188670 11.525889 12.374259 8.027288 9.185999 20 C 3.984497 7.575447 9.555070 4.800184 6.068954 21 C 4.696626 8.645721 10.900879 6.118343 7.059424 22 C 6.071653 9.877689 11.715104 7.006954 7.970235 23 C 6.755329 10.156854 11.316815 6.807276 8.011830 24 C 6.293538 9.271103 10.029335 5.656165 7.156353 25 C 4.977572 7.949330 9.075305 4.518671 6.132643 26 C 5.240886 2.369221 3.620487 2.355820 2.961574 27 C 6.417433 3.620973 2.346366 2.650668 3.586558 28 C 7.575780 4.072179 1.343947 4.036336 4.584166 29 C 7.801994 3.615414 2.349650 4.947077 5.053629 30 C 6.869148 2.344334 3.607736 4.795158 4.628937 31 C 5.549273 1.353449 4.062862 3.679165 3.618191 32 H 8.066210 6.860433 6.598666 4.739455 3.123443 33 H 6.731433 3.329366 4.888942 4.256047 2.134223 34 H 4.164946 4.768176 5.749195 0.974529 3.209967 35 H 2.834519 2.249451 6.202286 3.358483 4.122527 36 H 2.452788 7.156286 10.634269 6.078236 6.865003 37 H 4.417689 8.637383 11.406972 6.613930 7.305848 38 H 6.771035 10.732375 12.757197 8.027449 8.819043 39 H 7.120633 9.728983 9.893052 5.845976 7.486409 40 H 4.918572 7.346038 8.077780 3.670186 5.633854 41 H 6.582424 4.511668 2.585862 2.263387 3.717823 42 H 8.834453 4.505964 2.589252 5.990066 6.015990 43 H 7.292118 2.556657 4.508676 5.761253 5.358842 44 H 4.094474 2.295684 6.139024 3.359588 2.079095 45 H 3.531333 3.836735 6.740428 2.705687 2.048228 46 H 4.207435 4.672377 5.544378 2.582668 5.136405 47 H 3.481132 4.401137 6.593585 3.918720 5.940847 48 H 4.619311 3.528033 4.881542 3.307606 5.218789 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481076 6.442478 0.000000 9 N 9.225350 11.340963 7.628539 0.000000 10 C 1.319571 1.359510 5.769015 10.034303 0.000000 11 C 2.201634 1.320710 5.661408 11.375741 2.088905 12 C 2.435626 3.602626 3.348309 10.005587 3.475080 13 C 3.281263 4.363707 2.969713 10.016218 4.256175 14 C 4.615487 5.856801 2.477408 10.048805 5.712246 15 C 5.708844 6.853214 3.164365 10.350645 6.722713 16 C 4.748339 6.427488 1.301726 8.885641 6.007463 17 C 6.098356 8.074276 2.308077 7.753210 7.415440 18 C 5.303463 7.402549 1.381215 6.860018 6.611370 19 C 8.299021 10.466062 6.487998 1.157935 9.189761 20 C 5.692440 7.917683 2.466479 5.385868 6.926888 21 C 6.610017 8.854435 3.731795 4.830899 7.808919 22 C 7.331615 9.585853 4.877076 3.508270 8.429509 23 C 7.242191 9.464726 5.082445 2.596090 8.247759 24 C 6.414595 8.593448 4.250724 3.508514 7.415228 25 C 5.583785 7.777404 2.869305 4.832063 6.710144 26 C 3.967604 4.256075 4.434071 11.371729 4.565334 27 C 4.310295 4.309763 5.216402 11.584447 4.639195 28 C 5.374089 4.839001 6.564864 12.913086 5.452598 29 C 6.066492 5.297384 7.223490 13.976978 6.131373 30 C 5.828462 5.249881 6.683815 13.809045 6.074969 31 C 4.846308 4.746983 5.348142 12.568745 5.339831 32 H 2.099642 2.152052 6.401877 9.771653 1.080743 33 H 3.229944 2.150831 6.134024 12.303720 3.150048 34 H 3.215926 4.977410 1.977848 8.181082 4.339044 35 H 5.108564 6.101122 3.321218 10.943593 6.142781 36 H 6.974712 8.973154 3.350915 7.706358 8.280809 37 H 6.980387 9.174049 4.069004 5.637113 8.203867 38 H 8.165881 10.403384 5.836395 3.487675 9.236077 39 H 6.666075 8.739852 4.893263 3.488172 7.545976 40 H 5.160547 7.247153 2.520730 5.647836 6.257397 41 H 4.110063 4.392304 4.984843 10.808156 4.448954 42 H 7.002969 6.004049 8.298574 14.987226 6.939147 43 H 6.625251 5.927535 7.431460 14.701571 6.848220 44 H 3.264336 3.970952 4.035011 10.905954 4.128838 45 H 2.521802 4.196691 2.733865 9.136909 3.756413 46 H 5.583602 6.871977 2.968301 9.612849 6.585087 47 H 6.623977 7.853681 3.464475 10.531289 7.699991 48 H 6.029584 6.830814 4.169373 11.308669 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339828 1.550134 0.000000 14 C 4.754946 2.547338 1.559959 0.000000 15 C 5.827332 3.914035 2.551062 1.534591 0.000000 16 C 5.435132 2.956869 2.518774 1.506667 2.483358 17 C 7.216326 4.762558 4.810557 3.914175 4.677908 18 C 6.681232 4.355782 4.268532 3.669721 4.344228 19 C 10.415518 8.933390 8.936741 8.922447 9.254751 20 C 7.408755 5.334233 5.287062 4.936519 5.475369 21 C 8.397914 6.367224 6.524137 6.143335 6.765153 22 C 9.284942 7.447110 7.593984 7.342800 7.879486 23 C 9.286159 7.636827 7.628251 7.536889 7.918261 24 C 8.403509 6.804607 6.607669 6.599920 6.859327 25 C 7.418950 5.607459 5.350691 5.237014 5.548691 26 C 3.205133 2.506589 1.523980 2.531173 3.006432 27 C 3.593354 3.568862 2.536984 3.623738 3.675331 28 C 4.221530 4.698875 3.806982 4.768852 4.683663 29 C 4.521236 5.054502 4.348131 5.121316 5.137268 30 C 4.213681 4.367950 3.843130 4.414485 4.679715 31 C 3.558001 3.090515 2.553822 3.112266 3.643413 32 H 3.132517 4.460998 5.181552 6.618920 7.568538 33 H 1.081515 2.856767 3.538019 4.810380 5.840118 34 H 4.350105 2.645674 1.931017 2.509186 3.071330 35 H 4.876540 2.762281 2.165304 1.092975 2.159884 36 H 8.138760 5.719090 5.868506 4.950108 5.679099 37 H 8.633225 6.514488 6.807193 6.304197 7.042449 38 H 10.123835 8.306811 8.554088 8.274229 8.860554 39 H 8.658511 7.269084 6.956818 7.080155 7.201989 40 H 6.865629 5.127000 4.638777 4.612702 4.771556 41 H 3.907197 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099529 5.431069 6.173095 6.106327 43 H 4.866565 5.044454 4.688199 5.085141 5.396904 44 H 2.735798 1.091203 2.188984 2.810392 4.234236 45 H 3.311976 1.091439 2.178579 2.765557 4.189094 46 H 6.001780 4.198310 2.769942 2.164907 1.091999 47 H 6.785681 4.710340 3.502143 2.169614 1.092012 48 H 5.788108 4.239774 2.812165 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024238 2.501926 3.721202 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539928 4.939391 3.765114 2.454975 2.421166 25 C 4.155720 3.758907 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758708 10.319315 6.777351 27 C 4.886682 7.252462 6.585219 10.595947 7.417489 28 C 6.136731 8.537697 7.935273 11.943184 8.798839 29 C 6.574811 8.974353 8.560526 12.967556 9.573613 30 C 5.854531 8.179452 7.946962 12.750080 9.092426 31 C 4.506645 6.814090 6.585693 11.490391 7.752089 32 H 6.803332 8.041384 7.145994 9.020395 7.254912 33 H 5.688017 7.593445 7.199370 11.312051 8.078421 34 H 2.488806 4.244429 3.228603 7.126993 3.829414 35 H 2.120834 4.259163 4.328748 9.803592 5.703637 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818127 2.734848 2.724671 4.588557 2.160833 38 H 6.861862 5.068370 4.649395 2.673600 3.405609 39 H 6.185299 5.879641 4.636446 2.673582 3.405819 40 H 3.776322 4.027460 2.685803 4.597539 2.150716 41 H 4.924844 7.180326 6.336991 9.863346 6.983869 42 H 7.639941 10.041095 9.638630 13.992611 10.647015 43 H 6.488370 8.720217 8.631108 13.624544 9.850652 44 H 3.342818 5.069561 4.941414 9.816911 6.063117 45 H 2.571801 3.923436 3.506001 8.053190 4.429702 46 H 2.756898 4.791142 4.173996 8.553680 5.068452 47 H 2.695050 4.494724 4.395775 9.426790 5.581124 48 H 3.437680 5.711743 5.399106 10.229134 6.520889 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038170 9.086523 9.048292 7.955105 6.740173 27 C 8.738881 9.656883 9.422244 8.215521 7.123194 28 C 10.120793 11.042763 10.790438 9.565358 8.493521 29 C 10.854723 11.875771 11.752167 10.585377 9.433398 30 C 10.305495 11.423943 11.461642 10.391000 9.153361 31 C 8.942565 10.082174 10.175563 9.153894 7.886946 32 H 8.055111 8.510772 8.220226 7.432495 6.915427 33 H 9.090239 10.064984 10.129855 9.235381 8.168674 34 H 5.154729 6.041343 5.872645 4.756460 3.573446 35 H 6.798250 8.069783 8.394590 7.545730 6.169668 36 H 2.924830 4.245391 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129827 8.761522 7.499728 6.508662 42 H 11.934015 12.945460 12.795727 11.609560 10.477815 43 H 11.013562 12.184067 12.307458 11.285935 10.016274 44 H 7.009767 8.170560 8.489901 7.732998 6.498113 45 H 5.365061 6.456376 6.741829 6.029357 4.846869 46 H 6.425242 7.410898 7.280171 6.125115 4.893734 47 H 6.780462 7.934122 8.075810 7.110670 5.798424 48 H 7.825587 8.926415 8.915786 7.805218 6.523408 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532951 5.462916 6.244225 7.014411 7.069450 33 H 3.045254 3.540192 3.908216 3.884737 3.429487 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743045 4.022253 4.969791 5.021806 4.066064 36 H 7.287357 8.326455 9.605250 10.008535 9.167163 37 H 8.326604 9.166119 10.530106 11.147958 10.475009 38 H 10.060481 10.675855 12.061975 12.863598 12.365161 39 H 8.191644 8.269818 9.571502 10.685938 10.631853 40 H 5.930646 6.197857 7.548643 8.540447 8.353485 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969554 4.035290 45 H 3.457257 4.471178 5.688348 6.113847 5.417630 46 H 3.347393 3.694098 4.800137 5.516430 5.289824 47 H 4.007579 4.730947 5.656622 5.990078 5.435394 48 H 2.667839 3.178194 3.938667 4.280922 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375662 0.000000 33 H 2.971767 4.165241 0.000000 34 H 4.434365 4.967827 4.926344 0.000000 35 H 2.796750 7.125200 4.719863 3.514820 0.000000 36 H 7.805886 8.862584 8.517786 5.285135 5.201970 37 H 9.093496 8.520072 9.255221 5.683770 6.805552 38 H 11.009774 9.279380 10.905253 7.065399 8.938880 39 H 9.467430 7.467842 9.521394 5.037087 8.088455 40 H 7.143370 6.521166 7.581816 2.782675 5.628289 41 H 3.371846 5.124648 4.129485 3.185815 4.516370 42 H 3.388286 7.772718 4.646753 6.937083 6.028554 43 H 2.134559 7.862645 3.941960 6.556737 4.534210 44 H 2.799887 5.165122 2.693952 3.631335 2.579790 45 H 4.099203 4.604729 3.798472 2.526338 3.094636 46 H 4.288389 7.320203 6.177608 2.623570 3.062939 47 H 4.441999 8.546109 6.759271 3.893368 2.514763 48 H 3.111579 7.776585 5.647232 3.725136 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304605 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753789 4.298221 4.959740 2.479162 0.000000 41 H 8.257098 8.866403 10.171778 7.449306 5.535807 42 H 11.070747 12.231042 13.937633 11.671106 9.565535 43 H 9.656047 11.097382 13.092075 11.581035 9.260693 44 H 5.955555 7.009285 8.973181 8.261387 6.070401 45 H 4.829128 5.474939 7.277833 6.601077 4.538400 46 H 5.804351 6.860883 8.438097 6.353243 4.009141 47 H 5.388513 6.968749 8.867382 7.527437 5.133001 48 H 6.710709 8.105396 9.918112 8.070703 5.680586 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966874 4.506960 0.000000 45 H 4.552399 7.169273 6.066824 1.778052 0.000000 46 H 3.522587 6.479416 6.126620 4.755406 4.377775 47 H 4.895918 6.910537 6.020038 4.915174 4.848632 48 H 3.518313 5.183448 4.621823 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8900544840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000045 0.000014 -0.000013 Rot= 1.000000 -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000002890 -0.000001244 2 9 -0.000000995 -0.000001317 -0.000000246 3 9 0.000000981 0.000002875 0.000000900 4 8 0.000000500 0.000000802 0.000000235 5 7 -0.000001767 0.000000831 0.000000909 6 7 -0.000002070 0.000001157 0.000001126 7 7 -0.000003032 0.000002239 0.000001661 8 7 0.000000456 -0.000000905 -0.000000442 9 7 0.000001277 0.000001307 0.000000166 10 6 -0.000002754 0.000002255 0.000001605 11 6 -0.000002391 0.000001248 0.000001235 12 6 -0.000001495 -0.000000293 0.000000308 13 6 -0.000000091 0.000000015 0.000000039 14 6 0.000000563 -0.000001059 -0.000000585 15 6 0.000001805 -0.000000865 -0.000000866 16 6 0.000000461 -0.000001635 -0.000000710 17 6 0.000000222 -0.000002689 -0.000001202 18 6 0.000000510 -0.000001500 -0.000000698 19 6 0.000001144 0.000000752 0.000000001 20 6 0.000000609 -0.000000876 -0.000000624 21 6 0.000000230 -0.000001502 -0.000000619 22 6 0.000000352 -0.000000806 -0.000000510 23 6 0.000001012 0.000000202 -0.000000226 24 6 0.000001308 0.000000734 -0.000000026 25 6 0.000001238 0.000000191 -0.000000232 26 6 -0.000000104 0.000000345 0.000000171 27 6 0.000000566 0.000001390 0.000000401 28 6 0.000000537 0.000001810 0.000000631 29 6 0.000000075 0.000001216 0.000000435 30 6 -0.000000383 0.000000098 0.000000161 31 6 -0.000000552 -0.000000276 -0.000000052 32 1 -0.000002778 0.000002914 0.000001943 33 1 -0.000002525 0.000000813 0.000001071 34 1 0.000000492 0.000000617 0.000000113 35 1 0.000000087 -0.000001709 -0.000000756 36 1 0.000000024 -0.000003238 -0.000001359 37 1 -0.000000258 -0.000002252 -0.000000827 38 1 0.000000058 -0.000001248 -0.000000521 39 1 0.000001833 0.000001574 0.000000131 40 1 0.000001536 0.000000549 -0.000000170 41 1 0.000000838 0.000002001 0.000000588 42 1 0.000000111 0.000001475 0.000000602 43 1 -0.000000802 -0.000000468 0.000000043 44 1 -0.000001919 -0.000000906 0.000000164 45 1 -0.000001381 -0.000000533 0.000000129 46 1 0.000002242 -0.000000195 -0.000000706 47 1 0.000002265 -0.000001632 -0.000001317 48 1 0.000001944 -0.000000616 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001241 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 0.000000057 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 27 48 DE= 5.28D-11 DEPred=-1.99D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00248 0.00296 0.00411 0.00629 Eigenvalues --- 0.00735 0.00980 0.01029 0.01414 0.01654 Eigenvalues --- 0.01753 0.01815 0.01896 0.02031 0.02102 Eigenvalues --- 0.02148 0.02157 0.02189 0.02197 0.02204 Eigenvalues --- 0.02210 0.02215 0.02229 0.02234 0.02246 Eigenvalues --- 0.02267 0.02268 0.02288 0.02301 0.02417 Eigenvalues --- 0.02491 0.02636 0.03133 0.03847 0.04534 Eigenvalues --- 0.04909 0.04975 0.05173 0.05479 0.05563 Eigenvalues --- 0.05663 0.05947 0.06729 0.06983 0.07586 Eigenvalues --- 0.07924 0.08503 0.08774 0.09441 0.12724 Eigenvalues --- 0.14296 0.15596 0.15770 0.15960 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16022 0.16042 0.16293 0.17295 0.17890 Eigenvalues --- 0.19037 0.20066 0.21413 0.22010 0.22044 Eigenvalues --- 0.22731 0.22948 0.23171 0.23624 0.23963 Eigenvalues --- 0.24640 0.24714 0.24853 0.24945 0.25095 Eigenvalues --- 0.25120 0.25272 0.25906 0.26029 0.27350 Eigenvalues --- 0.28100 0.29415 0.30294 0.30437 0.31059 Eigenvalues --- 0.33301 0.33964 0.34387 0.34574 0.34586 Eigenvalues --- 0.34719 0.34744 0.34956 0.35411 0.35493 Eigenvalues --- 0.35503 0.35524 0.35546 0.35585 0.35612 Eigenvalues --- 0.35739 0.35851 0.36154 0.36269 0.37769 Eigenvalues --- 0.39135 0.39560 0.40059 0.42064 0.42559 Eigenvalues --- 0.43043 0.43918 0.45786 0.45845 0.46487 Eigenvalues --- 0.46729 0.46994 0.47197 0.47451 0.47564 Eigenvalues --- 0.48061 0.49555 0.50134 0.51128 0.52211 Eigenvalues --- 0.53036 0.53538 0.54189 0.56156 0.60077 Eigenvalues --- 0.64590 0.68375 1.30331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.98238622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66752419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 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0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.062990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947809 6.665222 2 9 0 -2.011081 10.803299 2.889627 3 9 0 2.350924 9.528684 -0.056997 4 8 0 1.107012 8.410691 4.442767 5 7 0 1.134000 11.171113 5.057323 6 7 0 2.182997 10.901950 5.860190 7 7 0 2.700898 12.556627 4.412180 8 7 0 -0.483141 7.355952 6.490738 9 7 0 3.712768 4.224508 12.038983 10 6 0 3.095352 11.756922 5.438408 11 6 0 1.461346 12.153706 4.199010 12 6 0 -0.086774 10.393088 5.138057 13 6 0 -0.044953 9.172877 4.182939 14 6 0 -1.330287 8.308142 4.366301 15 6 0 -1.303743 7.079564 3.447136 16 6 0 -1.463344 7.861017 5.798929 17 6 0 -2.194675 7.256122 8.036022 18 6 0 -0.876024 7.013152 7.769756 19 6 0 2.938091 4.697854 11.320211 20 6 0 0.107443 6.424294 8.696807 21 6 0 -0.143020 6.371707 10.074291 22 6 0 0.779585 5.803408 10.938320 23 6 0 1.975745 5.285408 10.427486 24 6 0 2.242381 5.340007 9.055143 25 6 0 1.310135 5.907396 8.199182 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175566 9.352824 1.966130 28 6 0 1.266258 9.841966 0.672077 29 6 0 0.287212 10.640526 0.103488 30 6 0 -0.829292 10.957362 0.870830 31 6 0 -0.919824 10.467444 2.162864 32 1 0 4.075966 11.809859 5.889628 33 1 0 0.773215 12.537891 3.458367 34 1 0 0.973107 7.974688 5.303973 35 1 0 -2.195472 8.928511 4.118934 36 1 0 -2.751177 7.051706 8.938609 37 1 0 -1.057117 6.792182 10.479406 38 1 0 0.584357 5.765834 12.003945 39 1 0 3.171346 4.937267 8.667606 40 1 0 1.505764 5.947158 7.133918 41 1 0 1.965745 8.735898 2.374014 42 1 0 0.400654 11.002005 -0.911394 43 1 0 -1.628456 11.578217 0.483470 44 1 0 -0.935162 11.038180 4.903925 45 1 0 -0.171136 10.053135 6.171766 46 1 0 -0.415902 6.478989 3.655721 47 1 0 -2.191688 6.465506 3.611379 48 1 0 -1.283276 7.386194 2.398962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226029 4.800531 0.000000 5 N 5.455333 3.837412 5.507698 2.828133 0.000000 6 N 5.988037 5.140454 6.076772 3.061569 1.348124 7 N 7.641822 5.253101 5.409664 4.441868 2.188842 8 N 2.555499 5.214097 7.458252 2.799151 4.384664 9 N 9.343796 12.639369 13.277862 9.056301 10.180812 10 C 7.260742 5.786307 5.976512 4.017718 2.082138 11 C 6.583832 3.949156 5.078944 3.767642 1.345119 12 C 4.072401 2.987753 5.803288 2.416289 1.449873 13 C 4.022148 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723326 3.831102 5.624386 2.928296 5.027531 16 C 1.734084 4.173856 7.184818 2.957710 4.272343 17 C 1.716941 6.253123 9.556357 5.014543 5.939686 18 C 2.539520 6.282454 8.831713 4.117572 5.355943 19 C 8.188671 11.525863 12.374270 8.027282 9.185946 20 C 3.984497 7.575432 9.555079 4.800185 6.068934 21 C 4.696625 8.645696 10.900883 6.118341 7.059394 22 C 6.071652 9.877660 11.715109 7.006949 7.970194 23 C 6.755329 10.156831 11.316825 6.807272 8.011785 24 C 6.293539 9.271089 10.029352 5.656163 7.156317 25 C 4.977573 7.949321 9.075321 4.518672 6.132619 26 C 5.240890 2.369222 3.620487 2.355820 2.961569 27 C 6.417436 3.620973 2.346366 2.650669 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584158 29 C 7.801996 3.615414 2.349650 4.947078 5.053618 30 C 6.869150 2.344334 3.607736 4.795158 4.628924 31 C 5.549276 1.353449 4.062862 3.679165 3.618181 32 H 8.066251 6.860416 6.598627 4.739456 3.123442 33 H 6.731439 3.329351 4.888995 4.256083 2.134223 34 H 4.164958 4.768174 5.749199 0.974528 3.209962 35 H 2.834520 2.249450 6.202284 3.358483 4.122526 36 H 2.452788 7.156283 10.634274 6.078245 6.865020 37 H 4.417688 8.637352 11.406970 6.613928 7.305821 38 H 6.771034 10.732341 12.757198 8.027443 8.818997 39 H 7.120634 9.728973 9.893073 5.845974 7.486371 40 H 4.918574 7.346040 8.077802 3.670190 5.633841 41 H 6.582428 4.511668 2.585862 2.263388 3.717825 42 H 8.834454 4.505964 2.589251 5.990066 6.015977 43 H 7.292119 2.556656 4.508675 5.761253 5.358827 44 H 4.094484 2.295685 6.139030 3.359589 2.079095 45 H 3.531367 3.836740 6.740424 2.705683 2.048228 46 H 4.207419 4.672382 5.544388 2.582669 5.136410 47 H 3.481113 4.401135 6.593585 3.918721 5.940850 48 H 4.619302 3.528039 4.881538 3.307599 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442479 0.000000 9 N 9.225287 11.340909 7.628539 0.000000 10 C 1.319571 1.359510 5.769016 10.034243 0.000000 11 C 2.201634 1.320710 5.661404 11.375687 2.088905 12 C 2.435627 3.602626 3.348290 10.005532 3.475080 13 C 3.281254 4.363716 2.969707 10.016200 4.256173 14 C 4.615486 5.856807 2.477409 10.048807 5.712248 15 C 5.708837 6.853224 3.164379 10.350680 6.722714 16 C 4.748350 6.427498 1.301726 8.885641 6.007475 17 C 6.098386 8.074293 2.308076 7.753210 7.415469 18 C 5.303471 7.402554 1.381215 6.860018 6.611381 19 C 8.298965 10.466015 6.487998 1.157935 9.189710 20 C 5.692428 7.917674 2.466479 5.385868 6.926882 21 C 6.610001 8.854412 3.731792 4.830898 7.808905 22 C 7.331582 9.585818 4.877074 3.508269 8.429479 23 C 7.242146 9.464691 5.082445 2.596090 8.247721 24 C 6.414551 8.593425 4.250727 3.508515 7.415196 25 C 5.583757 7.777395 2.869308 4.832063 6.710128 26 C 3.967585 4.256077 4.434069 11.371717 4.565321 27 C 4.310268 4.309774 5.216405 11.584446 4.639179 28 C 5.374058 4.839003 6.564867 12.913087 5.452574 29 C 6.066462 5.297371 7.223492 13.976972 6.131343 30 C 5.828437 5.249862 6.683813 13.809029 6.074941 31 C 4.846289 4.746971 5.348137 12.568727 5.339811 32 H 2.099642 2.152052 6.401881 9.771593 1.080743 33 H 3.229944 2.150830 6.134019 12.303669 3.150047 34 H 3.215910 4.977422 1.977853 8.181073 4.339043 35 H 5.108564 6.101119 3.321216 10.943589 6.142780 36 H 6.974749 8.973173 3.350914 7.706358 8.280843 37 H 6.980379 9.174025 4.069000 5.637112 8.203859 38 H 8.165847 10.403341 5.836392 3.487674 9.236043 39 H 6.666023 8.739829 4.893267 3.488173 7.545938 40 H 5.160523 7.247157 2.520738 5.647836 6.257388 41 H 4.110038 4.392328 4.984849 10.808162 4.448945 42 H 7.002936 6.004033 8.298576 14.987222 6.939113 43 H 6.625227 5.927508 7.431456 14.701551 6.848191 44 H 3.264340 3.970948 4.034985 10.905890 4.128839 45 H 2.521807 4.196689 2.733841 9.136840 3.756415 46 H 5.583596 6.871998 2.968317 9.612891 6.585093 47 H 6.623976 7.853689 3.464497 10.531343 7.699994 48 H 6.029568 6.830818 4.169384 11.308701 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754952 2.547339 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518776 1.506668 2.483359 17 C 7.216334 4.762562 4.810561 3.914175 4.677906 18 C 6.681229 4.355769 4.268530 3.669722 4.344238 19 C 10.415470 8.933338 8.936724 8.922449 9.254784 20 C 7.408738 5.334206 5.287054 4.936521 5.475388 21 C 8.397883 6.367187 6.524124 6.143333 6.765170 22 C 9.284900 7.447065 7.593968 7.342798 7.879509 23 C 9.286120 7.636781 7.628237 7.536891 7.918291 24 C 8.403484 6.804569 6.607660 6.599926 6.859359 25 C 7.418937 5.607430 5.350686 5.237020 5.548719 26 C 3.205145 2.506589 1.523980 2.531173 3.006433 27 C 3.593377 3.568862 2.536985 3.623738 3.675331 28 C 4.221546 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137272 30 C 4.213673 4.367948 3.843129 4.414486 4.679719 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181548 6.618922 7.568535 33 H 1.081515 2.856767 3.538039 4.810389 5.840138 34 H 4.350117 2.645664 1.931016 2.509192 3.071341 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138769 5.719097 5.868510 4.950108 5.679096 37 H 8.633190 6.514453 6.807179 6.304190 7.042460 38 H 10.123785 8.306763 8.554069 8.274225 8.860575 39 H 8.658489 7.269047 6.956810 7.080164 7.202025 40 H 6.865631 5.126981 4.638779 4.612714 4.771587 41 H 3.907229 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099527 5.431068 6.173096 6.106332 43 H 4.866549 5.044452 4.688199 5.085142 5.396909 44 H 2.735792 1.091203 2.188983 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001802 4.198311 2.769945 2.164907 1.091999 47 H 6.785690 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715933 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861015 6.236302 5.758707 10.319304 6.777347 27 C 4.886684 7.252466 6.585223 10.595946 7.417492 28 C 6.136733 8.537700 7.935276 11.943186 8.798843 29 C 6.574812 8.974355 8.560527 12.967551 9.573613 30 C 5.854531 8.179451 7.946959 12.750067 9.092420 31 C 4.506644 6.814089 6.585688 11.490374 7.752081 32 H 6.803348 8.041422 7.146012 9.020345 7.254912 33 H 5.688020 7.593442 7.199361 11.312005 8.078402 34 H 2.488814 4.244440 3.228609 7.126986 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818122 2.734850 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879640 4.636446 2.673582 3.405819 40 H 3.776328 4.027459 2.685804 4.597540 2.150717 41 H 4.924847 7.180332 6.336998 9.863352 6.983876 42 H 7.639943 10.041096 9.638632 13.992608 10.647016 43 H 6.488369 8.720215 8.631103 13.624526 9.850644 44 H 3.342809 5.069552 4.941390 9.816850 6.063079 45 H 2.571806 3.923447 3.505986 8.053125 4.429665 46 H 2.756896 4.791138 4.174006 8.553719 5.068474 47 H 2.695053 4.494725 4.395792 9.426841 5.581154 48 H 3.437681 5.711742 5.399114 10.229164 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038159 9.086510 9.048283 7.955102 6.740174 27 C 8.738879 9.656880 9.422245 8.215528 7.123202 28 C 10.120790 11.042760 10.790440 9.565368 8.493531 29 C 10.854714 11.875761 11.752164 10.585382 9.433406 30 C 10.305480 11.423926 11.461631 10.390998 9.153363 31 C 8.942548 10.082155 10.175549 9.153888 7.886944 32 H 8.055107 8.510750 8.220191 7.432463 6.915412 33 H 9.090201 10.064938 10.129817 9.235360 8.168663 34 H 5.154728 6.041338 5.872639 4.756456 3.573446 35 H 6.798242 8.069774 8.394586 7.545732 6.169671 36 H 2.924834 4.245393 5.261212 5.280068 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129831 8.761529 7.499740 6.508674 42 H 11.934007 12.945451 12.795725 11.609567 10.477824 43 H 11.013543 12.184045 12.307443 11.285931 10.016274 44 H 7.009718 8.170502 8.489846 7.732954 6.498078 45 H 5.365017 6.456321 6.741770 6.029304 4.846827 46 H 6.425263 7.410927 7.280206 6.125153 4.893767 47 H 6.780492 7.934160 8.075856 7.110717 5.798464 48 H 7.825601 8.926434 8.915812 7.805247 6.523432 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462891 6.244190 7.014372 7.069416 33 H 3.045285 3.540242 3.908262 3.884766 3.429497 34 H 3.199721 3.616828 5.002712 5.884062 5.638950 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287359 8.326459 9.605254 10.008537 9.167162 37 H 8.326590 9.166113 10.530098 11.147944 10.474988 38 H 10.060464 10.675849 12.061968 12.863584 12.365137 39 H 8.191645 8.269828 9.571516 10.685949 10.631856 40 H 5.930655 6.197873 7.548662 8.540464 8.353497 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380755 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035294 45 H 3.457257 4.471176 5.688345 6.113845 5.417630 46 H 3.347399 3.694105 4.800147 5.516441 5.289834 47 H 4.007578 4.730945 5.656621 5.990078 5.435394 48 H 2.667836 3.178189 3.938664 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967823 4.926362 0.000000 35 H 2.796749 7.125199 4.719859 3.514825 0.000000 36 H 7.805886 8.862629 8.517782 5.285146 5.201969 37 H 9.093474 8.520076 9.255176 5.683770 6.805539 38 H 11.009749 9.279355 10.905196 7.065393 8.938869 39 H 9.467428 7.467799 9.521380 5.037083 8.088460 40 H 7.143378 6.521155 7.581824 2.782678 5.628299 41 H 3.371847 5.124628 4.129540 3.185818 4.516368 42 H 3.388286 7.772673 4.646779 6.937085 6.028553 43 H 2.134558 7.862610 3.941955 6.556737 4.534209 44 H 2.799891 5.165124 2.693942 3.631324 2.579786 45 H 4.099205 4.604732 3.798466 2.526321 3.094646 46 H 4.288396 7.320205 6.177640 2.623584 3.062939 47 H 4.441998 8.546111 6.759284 3.893383 2.514761 48 H 3.111582 7.776570 5.647254 3.725141 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866404 10.171779 7.449320 5.535824 42 H 11.070748 12.231028 13.937618 11.671119 9.565553 43 H 9.656044 11.097356 13.092046 11.581036 9.260703 44 H 5.955549 7.009234 8.973118 8.261346 6.070378 45 H 4.829142 5.474901 7.277776 6.601023 4.538367 46 H 5.804345 6.860898 8.438124 6.353286 4.009177 47 H 5.388511 6.968771 8.867420 7.527488 5.133042 48 H 6.710708 8.105404 9.918130 8.070737 5.680614 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552395 7.169271 6.066825 1.778052 0.000000 46 H 3.522592 6.479428 6.126630 4.755404 4.377774 47 H 4.895917 6.910538 6.020038 4.915169 4.848638 48 H 3.518305 5.183452 4.621831 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904414123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000053 -0.000012 0.000010 Rot= 1.000000 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 -0.000002942 -0.000001175 2 9 -0.000001041 -0.000001302 -0.000000298 3 9 0.000001087 0.000002844 0.000000875 4 8 0.000000283 0.000000930 0.000000223 5 7 -0.000002212 0.000000608 0.000000753 6 7 -0.000002178 0.000001734 0.000001340 7 7 -0.000002718 0.000002129 0.000001645 8 7 0.000000648 -0.000000846 -0.000000805 9 7 0.000001306 0.000001178 0.000000154 10 6 -0.000002468 0.000002174 0.000001599 11 6 -0.000002563 0.000001096 0.000001135 12 6 -0.000001365 -0.000000159 0.000000291 13 6 -0.000000048 -0.000000104 -0.000000137 14 6 0.000000392 -0.000001178 -0.000000628 15 6 0.000001867 -0.000000884 -0.000000919 16 6 0.000000558 -0.000001414 -0.000000789 17 6 0.000000104 -0.000002517 -0.000001028 18 6 0.000000433 -0.000001527 -0.000000672 19 6 0.000001341 0.000000688 0.000000196 20 6 0.000000676 -0.000000953 -0.000000531 21 6 0.000000191 -0.000001344 -0.000000636 22 6 0.000000161 -0.000000837 -0.000000324 23 6 0.000000847 0.000000268 -0.000000174 24 6 0.000001517 0.000000736 -0.000000343 25 6 0.000001065 0.000000235 -0.000000339 26 6 0.000000071 0.000000451 0.000000134 27 6 0.000000178 0.000001620 0.000000688 28 6 0.000000592 0.000001806 0.000000581 29 6 0.000000030 0.000001102 0.000000474 30 6 -0.000000608 0.000000110 0.000000180 31 6 -0.000000101 -0.000000472 0.000000177 32 1 -0.000002843 0.000002933 0.000002016 33 1 -0.000002604 0.000000754 0.000001027 34 1 0.000000542 0.000000504 0.000000059 35 1 0.000000186 -0.000001813 -0.000000708 36 1 0.000000009 -0.000003278 -0.000001342 37 1 -0.000000260 -0.000002274 -0.000000871 38 1 0.000000059 -0.000001296 -0.000000546 39 1 0.000001867 0.000001549 0.000000142 40 1 0.000001531 0.000000591 -0.000000169 41 1 0.000000890 0.000002015 0.000000571 42 1 0.000000118 0.000001492 0.000000517 43 1 -0.000000839 -0.000000462 -0.000000004 44 1 -0.000001695 -0.000000911 0.000000199 45 1 -0.000001536 -0.000000591 0.000000161 46 1 0.000002230 -0.000000205 -0.000000713 47 1 0.000002302 -0.000001609 -0.000001284 48 1 0.000001911 -0.000000628 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000100 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 27 49 DE= -3.50D-11 DEPred=-2.06D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00268 0.00314 0.00419 0.00715 Eigenvalues --- 0.00824 0.00978 0.01053 0.01402 0.01660 Eigenvalues --- 0.01768 0.01840 0.01964 0.02053 0.02103 Eigenvalues --- 0.02149 0.02157 0.02190 0.02198 0.02204 Eigenvalues --- 0.02210 0.02216 0.02230 0.02235 0.02248 Eigenvalues --- 0.02268 0.02270 0.02290 0.02295 0.02419 Eigenvalues --- 0.02491 0.03086 0.03231 0.03869 0.04547 Eigenvalues --- 0.04933 0.04970 0.05287 0.05548 0.05575 Eigenvalues --- 0.05665 0.05948 0.06743 0.07088 0.07564 Eigenvalues --- 0.07947 0.08518 0.08782 0.09462 0.12771 Eigenvalues --- 0.14432 0.15589 0.15743 0.15963 0.15984 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16022 0.16040 0.16309 0.17385 0.17995 Eigenvalues --- 0.19080 0.20051 0.21419 0.22004 0.22068 Eigenvalues --- 0.22710 0.22950 0.23142 0.23643 0.23934 Eigenvalues --- 0.24651 0.24732 0.24847 0.24944 0.25097 Eigenvalues --- 0.25193 0.25307 0.25905 0.26040 0.27508 Eigenvalues --- 0.28195 0.29402 0.30386 0.30455 0.31093 Eigenvalues --- 0.33319 0.33978 0.34452 0.34577 0.34618 Eigenvalues --- 0.34723 0.34735 0.34963 0.35412 0.35494 Eigenvalues --- 0.35501 0.35524 0.35545 0.35591 0.35612 Eigenvalues --- 0.35738 0.35852 0.36148 0.36303 0.37753 Eigenvalues --- 0.39148 0.39623 0.40182 0.42182 0.42555 Eigenvalues --- 0.43062 0.43974 0.45819 0.45847 0.46485 Eigenvalues --- 0.46759 0.47028 0.47213 0.47489 0.47592 Eigenvalues --- 0.48064 0.49612 0.50104 0.51037 0.52278 Eigenvalues --- 0.53063 0.53542 0.54200 0.56171 0.60079 Eigenvalues --- 0.64621 0.68579 1.30309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.93158222D-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= 1.53125530D-03 Quartic linear search produced a step of -0.21178. Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 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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 0.000016 0.000004 NO Predicted change in Energy=-8.174396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947770 6.665216 2 9 0 -2.011081 10.803298 2.889621 3 9 0 2.350930 9.528676 -0.056990 4 8 0 1.107008 8.410693 4.442772 5 7 0 1.134006 11.171119 5.057318 6 7 0 2.182997 10.901961 5.860193 7 7 0 2.700911 12.556621 4.412169 8 7 0 -0.483136 7.355975 6.490749 9 7 0 3.712771 4.224498 12.038978 10 6 0 3.095358 11.756925 5.438407 11 6 0 1.461359 12.153702 4.198996 12 6 0 -0.086772 10.393099 5.138055 13 6 0 -0.044955 9.172883 4.182943 14 6 0 -1.330292 8.308154 4.366309 15 6 0 -1.303761 7.079579 3.447140 16 6 0 -1.463345 7.861024 5.798935 17 6 0 -2.194683 7.256088 8.036016 18 6 0 -0.876024 7.013151 7.769759 19 6 0 2.938094 4.697849 11.320209 20 6 0 0.107445 6.424298 8.696811 21 6 0 -0.143021 6.371700 10.074293 22 6 0 0.779584 5.803399 10.938320 23 6 0 1.975748 5.285409 10.427486 24 6 0 2.242389 5.340020 9.055144 25 6 0 1.310142 5.907411 8.199184 26 6 0 0.061342 9.664371 2.744313 27 6 0 1.175569 9.352823 1.966136 28 6 0 1.266262 9.841959 0.672080 29 6 0 0.287216 10.640514 0.103486 30 6 0 -0.829291 10.957353 0.870824 31 6 0 -0.919823 10.467441 2.162861 32 1 0 4.075969 11.809865 5.889632 33 1 0 0.773232 12.537881 3.458346 34 1 0 0.973107 7.974703 5.303985 35 1 0 -2.195475 8.928530 4.118949 36 1 0 -2.751189 7.051645 8.938595 37 1 0 -1.057122 6.792167 10.479408 38 1 0 0.584353 5.765815 12.003944 39 1 0 3.171357 4.937288 8.667606 40 1 0 1.505773 5.947181 7.133922 41 1 0 1.965749 8.735901 2.374023 42 1 0 0.400658 11.001989 -0.911398 43 1 0 -1.628455 11.578204 0.483460 44 1 0 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6.253143 9.556359 5.014547 5.939720 18 C 2.539520 6.282462 8.831710 4.117570 5.355955 19 C 8.188670 11.525869 12.374259 8.027280 9.185955 20 C 3.984497 7.575438 9.555072 4.800181 6.068941 21 C 4.696627 8.645706 10.900880 6.118341 7.059409 22 C 6.071653 9.877670 11.715104 7.006949 7.970208 23 C 6.755328 10.156836 11.316815 6.807269 8.011792 24 C 6.293536 9.271089 10.029337 5.656156 7.156315 25 C 4.977569 7.949321 9.075308 4.518664 6.132615 26 C 5.240904 2.369221 3.620487 2.355819 2.961568 27 C 6.417445 3.620972 2.346366 2.650667 3.586549 28 C 7.575791 4.072178 1.343947 4.036335 4.584154 29 C 7.802008 3.615414 2.349650 4.947076 5.053617 30 C 6.869166 2.344334 3.607736 4.795157 4.628926 31 C 5.549295 1.353449 4.062862 3.679164 3.618184 32 H 8.066284 6.860425 6.598628 4.739462 3.123442 33 H 6.731482 3.329358 4.888970 4.256075 2.134223 34 H 4.164963 4.768175 5.749198 0.974528 3.209954 35 H 2.834523 2.249446 6.202293 3.358482 4.122521 36 H 2.452789 7.156309 10.634277 6.078250 6.865065 37 H 4.417691 8.637365 11.406970 6.613929 7.305841 38 H 6.771037 10.732354 12.757196 8.027445 8.819016 39 H 7.120631 9.728970 9.893054 5.845965 7.486363 40 H 4.918569 7.346035 8.077785 3.670176 5.633828 41 H 6.582433 4.511668 2.585862 2.263386 3.717815 42 H 8.834466 4.505964 2.589252 5.990065 6.015976 43 H 7.292138 2.556656 4.508676 5.761252 5.358832 44 H 4.094532 2.295687 6.139023 3.359589 2.079094 45 H 3.531408 3.836741 6.740422 2.705687 2.048229 46 H 4.207392 4.672369 5.544390 2.582678 5.136416 47 H 3.481075 4.401116 6.593590 3.918726 5.940850 48 H 4.619281 3.528016 4.881545 3.307604 5.218783 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481059 6.442466 0.000000 9 N 9.225297 11.340915 7.628540 0.000000 10 C 1.319571 1.359510 5.769004 10.034251 0.000000 11 C 2.201634 1.320710 5.661393 11.375695 2.088905 12 C 2.435627 3.602626 3.348284 10.005543 3.475080 13 C 3.281258 4.363715 2.969702 10.016202 4.256175 14 C 4.615488 5.856805 2.477411 10.048810 5.712249 15 C 5.708845 6.853223 3.164392 10.350689 6.722720 16 C 4.748354 6.427502 1.301726 8.885642 6.007478 17 C 6.098417 8.074328 2.308077 7.753209 7.415500 18 C 5.303480 7.402563 1.381215 6.860018 6.611389 19 C 8.298973 10.466020 6.487999 1.157935 9.189716 20 C 5.692432 7.917677 2.466479 5.385868 6.926885 21 C 6.610012 8.854426 3.731791 4.830899 7.808917 22 C 7.331595 9.585831 4.877073 3.508270 8.429491 23 C 7.242153 9.464694 5.082446 2.596090 8.247724 24 C 6.414548 8.593416 4.250728 3.508515 7.415188 25 C 5.583752 7.777386 2.869309 4.832063 6.710120 26 C 3.967588 4.256075 4.434064 11.371716 4.565323 27 C 4.310270 4.309764 5.216400 11.584440 4.639177 28 C 5.374060 4.838995 6.564862 12.913080 5.452574 29 C 6.066467 5.297371 7.223487 13.976969 6.131347 30 C 5.828443 5.249867 6.683809 13.809030 6.074948 31 C 4.846294 4.746975 5.348133 12.568729 5.339817 32 H 2.099642 2.152052 6.401868 9.771599 1.080743 33 H 3.229944 2.150831 6.134010 12.303677 3.150048 34 H 3.215905 4.977411 1.977847 8.181071 4.339035 35 H 5.108559 6.101116 3.321215 10.943589 6.142776 36 H 6.974790 8.973221 3.350915 7.706354 8.280887 37 H 6.980396 9.174047 4.068997 5.637114 8.203877 38 H 8.165864 10.403361 5.836391 3.487675 9.236061 39 H 6.666015 8.739812 4.893268 3.488172 7.545923 40 H 5.160510 7.247137 2.520740 5.647836 6.257370 41 H 4.110036 4.392312 4.984843 10.808154 4.448938 42 H 7.002941 6.004033 8.298571 14.987218 6.939118 43 H 6.625234 5.927517 7.431453 14.701553 6.848200 44 H 3.264338 3.970948 4.034982 10.905904 4.128838 45 H 2.521806 4.196689 2.733836 9.136856 3.756414 46 H 5.583611 6.872002 2.968331 9.612901 6.585105 47 H 6.623983 7.853689 3.464515 10.531355 7.699999 48 H 6.029574 6.830814 4.169394 11.308709 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754949 2.547337 1.559958 0.000000 15 C 5.827341 3.914035 2.551063 1.534592 0.000000 16 C 5.435143 2.956877 2.518777 1.506668 2.483358 17 C 7.216369 4.762594 4.810572 3.914175 4.677892 18 C 6.681240 4.355781 4.268533 3.669723 4.344238 19 C 10.415477 8.933348 8.936726 8.922452 9.254792 20 C 7.408744 5.334214 5.287055 4.936522 5.475394 21 C 8.397898 6.367202 6.524128 6.143334 6.765173 22 C 9.284915 7.447080 7.593972 7.342800 7.879514 23 C 9.286125 7.636790 7.628238 7.536893 7.918299 24 C 8.403478 6.804571 6.607657 6.599927 6.859370 25 C 7.418930 5.607431 5.350681 5.237021 5.548729 26 C 3.205139 2.506588 1.523979 2.531173 3.006430 27 C 3.593364 3.568858 2.536984 3.623741 3.675335 28 C 4.221534 4.698871 3.806981 4.768854 4.683665 29 C 4.521234 5.054500 4.348131 5.121317 5.137265 30 C 4.213675 4.367949 3.843129 4.414484 4.679707 31 C 3.557998 3.090515 2.553822 3.112264 3.643404 32 H 3.132516 4.460998 5.181551 6.618923 7.568544 33 H 1.081515 2.856767 3.538033 4.810384 5.840127 34 H 4.350106 2.645660 1.931016 2.509198 3.071360 35 H 4.876533 2.762276 2.165303 1.092975 2.159884 36 H 8.138817 5.719138 5.868525 4.950108 5.679076 37 H 8.633213 6.514471 6.807185 6.304191 7.042459 38 H 10.123806 8.306780 8.554076 8.274227 8.860579 39 H 8.658476 7.269045 6.956805 7.080165 7.202039 40 H 6.865614 5.126974 4.638770 4.612714 4.771600 41 H 3.907211 3.820866 2.739721 3.875055 3.818989 42 H 5.344872 6.099526 5.431069 6.173096 6.106324 43 H 4.866555 5.044454 4.688199 5.085139 5.396893 44 H 2.735792 1.091203 2.188982 2.810385 4.234229 45 H 3.311974 1.091438 2.178580 2.765561 4.189100 46 H 6.001802 4.198316 2.769947 2.164907 1.091999 47 H 6.785686 4.710340 3.502144 2.169614 1.092012 48 H 5.788108 4.239769 2.812161 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430089 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024241 2.501925 3.721203 1.401056 22 C 5.973092 4.402266 3.774164 2.455044 2.421085 23 C 6.315429 5.195691 4.263943 1.438155 2.789778 24 C 5.539930 4.939387 3.765114 2.454976 2.421166 25 C 4.155723 3.758903 2.487245 3.722104 1.400458 26 C 3.861016 6.236312 5.758709 10.319303 6.777346 27 C 4.886684 7.252471 6.585221 10.595941 7.417488 28 C 6.136734 8.537706 7.935275 11.943180 8.798839 29 C 6.574814 8.974363 8.560528 12.967548 9.573611 30 C 5.854533 8.179464 7.946963 12.750067 9.092421 31 C 4.506646 6.814103 6.585692 11.490376 7.752083 32 H 6.803350 8.041451 7.146018 9.020349 7.254913 33 H 5.688025 7.593479 7.199373 11.312012 8.078408 34 H 2.488815 4.244443 3.228608 7.126983 3.829411 35 H 2.120834 4.259164 4.328746 9.803587 5.703633 36 H 3.488710 1.079882 2.209955 6.601543 2.936633 37 H 4.818122 2.734856 2.724670 4.588558 2.160833 38 H 6.861859 5.068374 4.649395 2.673600 3.405609 39 H 6.185303 5.879636 4.636446 2.673582 3.405819 40 H 3.776327 4.027454 2.685802 4.597540 2.150716 41 H 4.924847 7.180334 6.336995 9.863344 6.983870 42 H 7.639944 10.041105 9.638632 13.992604 10.647014 43 H 6.488372 8.720229 8.631107 13.624528 9.850646 44 H 3.342819 5.069593 4.941408 9.816864 6.063092 45 H 2.571814 3.923486 3.506003 8.053140 4.429678 46 H 2.756893 4.791120 4.174005 8.553729 5.068479 47 H 2.695052 4.494703 4.395794 9.426853 5.581163 48 H 3.437680 5.711731 5.399115 10.229172 6.520909 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038162 9.086513 9.048281 7.955096 6.740168 27 C 8.738878 9.656879 9.422239 8.215518 7.123193 28 C 10.120790 11.042758 10.790434 9.565356 8.493521 29 C 10.854717 11.875763 11.752160 10.585373 9.433397 30 C 10.305485 11.423931 11.461630 10.390993 9.153357 31 C 8.942554 10.082160 10.175550 9.153884 7.886940 32 H 8.055116 8.510760 8.220193 7.432454 6.915403 33 H 9.090218 10.064954 10.129822 9.235354 8.168657 34 H 5.154726 6.041336 5.872636 4.756451 3.573439 35 H 6.798240 8.069773 8.394586 7.545731 6.169670 36 H 2.924838 4.245394 5.261209 5.280063 4.283737 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129827 8.761521 7.499727 6.508662 42 H 11.934009 12.945453 12.795721 11.609557 10.477815 43 H 11.013550 12.184052 12.307445 11.285927 10.016269 44 H 7.009738 8.170522 8.489859 7.732959 6.498082 45 H 5.365035 6.456340 6.741784 6.029312 4.846833 46 H 6.425266 7.410932 7.280215 6.125166 4.893778 47 H 6.780496 7.934166 8.075867 7.110733 5.798480 48 H 7.825604 8.926438 8.915819 7.805257 6.523441 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462893 6.244193 7.014380 7.069426 33 H 3.045273 3.540220 3.908241 3.884752 3.429493 34 H 3.199721 3.616828 5.002712 5.884063 5.638950 35 H 2.743047 4.022258 4.969796 5.021811 4.066066 36 H 7.287372 8.326466 9.605261 10.008549 9.167179 37 H 8.326596 9.166115 10.530101 11.147949 10.474997 38 H 10.060469 10.675850 12.061969 12.863588 12.365145 39 H 8.191636 8.269815 9.571501 10.685936 10.631847 40 H 5.930644 6.197858 7.548646 8.540450 8.353486 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990763 4.917892 4.969555 4.035292 45 H 3.457257 4.471174 5.688344 6.113845 5.417630 46 H 3.347396 3.694108 4.800145 5.516432 5.289821 47 H 4.007575 4.730950 5.656622 5.990070 5.435379 48 H 2.667831 3.178194 3.938665 4.280915 3.910805 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967816 4.926350 0.000000 35 H 2.796751 7.125196 4.719855 3.514827 0.000000 36 H 7.805904 8.862670 8.517832 5.285150 5.201971 37 H 9.093483 8.520091 9.255200 5.683768 6.805537 38 H 11.009757 9.279371 10.905219 7.065392 8.938868 39 H 9.467421 7.467783 9.521366 5.037076 8.088459 40 H 7.143368 6.521137 7.581807 2.782668 5.628297 41 H 3.371846 5.124626 4.129516 3.185818 4.516376 42 H 3.388286 7.772682 4.646767 6.937085 6.028559 43 H 2.134559 7.862621 3.941957 6.556738 4.534211 44 H 2.799889 5.165122 2.693943 3.631321 2.579778 45 H 4.099205 4.604731 3.798467 2.526320 3.094636 46 H 4.288385 7.320220 6.177632 2.623608 3.062939 47 H 4.441985 8.546119 6.759273 3.893402 2.514759 48 H 3.111565 7.776578 5.647237 3.725158 2.483778 36 37 38 39 40 36 H 0.000000 37 H 2.304625 0.000000 38 H 4.709094 2.464153 0.000000 39 H 6.294480 4.960165 4.302347 0.000000 40 H 4.753778 4.298221 4.959741 2.479162 0.000000 41 H 8.257107 8.866403 10.171777 7.449305 5.535808 42 H 11.070760 12.231033 13.937623 11.671105 9.565539 43 H 9.656065 11.097367 13.092057 11.581028 9.260693 44 H 5.955600 7.009259 8.973141 8.261347 6.070375 45 H 4.829189 5.474923 7.277798 6.601027 4.538367 46 H 5.804321 6.860897 8.438128 6.353301 4.009192 47 H 5.388481 6.968769 8.867423 7.527509 5.133063 48 H 6.710691 8.105403 9.918133 8.070749 5.680625 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485104 5.966875 4.506963 0.000000 45 H 4.552392 7.169271 6.066825 1.778052 0.000000 46 H 3.522604 6.479418 6.126614 4.755405 4.377784 47 H 4.895929 6.910529 6.020019 4.915164 4.848641 48 H 3.518319 5.183442 4.621808 4.442177 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8897419547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000020 -0.000005 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000002795 -0.000001176 2 9 -0.000000996 -0.000001321 -0.000000246 3 9 0.000000900 0.000002885 0.000000981 4 8 0.000000553 0.000001101 0.000000235 5 7 -0.000001983 0.000000774 0.000000993 6 7 -0.000001994 0.000001347 0.000001168 7 7 -0.000003104 0.000002158 0.000001672 8 7 0.000000594 -0.000001282 -0.000000413 9 7 0.000001319 0.000001287 0.000000199 10 6 -0.000002654 0.000002162 0.000001669 11 6 -0.000002340 0.000001235 0.000001060 12 6 -0.000001320 -0.000000233 0.000000202 13 6 -0.000000060 -0.000000165 0.000000193 14 6 0.000000589 -0.000001058 -0.000000550 15 6 0.000001928 -0.000000900 -0.000000843 16 6 0.000000247 -0.000001430 -0.000000695 17 6 0.000000358 -0.000002622 -0.000001212 18 6 0.000000466 -0.000001446 -0.000000746 19 6 0.000000983 0.000000835 -0.000000144 20 6 0.000000549 -0.000000858 -0.000000593 21 6 0.000000203 -0.000001506 -0.000000666 22 6 0.000000419 -0.000000864 -0.000000501 23 6 0.000001075 0.000000191 -0.000000217 24 6 0.000001334 0.000000711 0.000000025 25 6 0.000001301 0.000000177 -0.000000187 26 6 -0.000000125 0.000000321 0.000000263 27 6 0.000000706 0.000001372 0.000000298 28 6 0.000000615 0.000001843 0.000000454 29 6 0.000000036 0.000001149 0.000000549 30 6 -0.000000363 0.000000086 0.000000104 31 6 -0.000000721 -0.000000027 -0.000000157 32 1 -0.000002758 0.000002899 0.000001968 33 1 -0.000002596 0.000000831 0.000001082 34 1 0.000000344 0.000000423 0.000000040 35 1 0.000000046 -0.000001767 -0.000000819 36 1 0.000000020 -0.000003212 -0.000001371 37 1 -0.000000261 -0.000002237 -0.000000828 38 1 0.000000051 -0.000001236 -0.000000513 39 1 0.000001805 0.000001588 0.000000144 40 1 0.000001541 0.000000556 -0.000000181 41 1 0.000000842 0.000001977 0.000000604 42 1 0.000000119 0.000001472 0.000000606 43 1 -0.000000776 -0.000000490 0.000000065 44 1 -0.000001891 -0.000000827 0.000000159 45 1 -0.000001502 -0.000000683 0.000000151 46 1 0.000002293 -0.000000192 -0.000000720 47 1 0.000002287 -0.000001634 -0.000001255 48 1 0.000001902 -0.000000596 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003212 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000074 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 27 50 DE= 3.37D-11 DEPred=-8.17D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00258 0.00285 0.00379 0.00668 Eigenvalues --- 0.00739 0.00983 0.01064 0.01414 0.01659 Eigenvalues --- 0.01757 0.01812 0.01911 0.02029 0.02102 Eigenvalues --- 0.02149 0.02157 0.02191 0.02197 0.02203 Eigenvalues --- 0.02210 0.02217 0.02231 0.02234 0.02246 Eigenvalues --- 0.02268 0.02269 0.02290 0.02297 0.02415 Eigenvalues --- 0.02491 0.02761 0.03149 0.03835 0.04535 Eigenvalues --- 0.04923 0.04950 0.05155 0.05470 0.05574 Eigenvalues --- 0.05664 0.05951 0.06752 0.06942 0.07503 Eigenvalues --- 0.07904 0.08501 0.08782 0.09448 0.12735 Eigenvalues --- 0.14504 0.15590 0.15761 0.15964 0.15980 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16021 0.16042 0.16300 0.17254 0.17911 Eigenvalues --- 0.19042 0.20041 0.21639 0.22011 0.22039 Eigenvalues --- 0.22760 0.22962 0.23101 0.23639 0.24044 Eigenvalues --- 0.24629 0.24731 0.24856 0.24944 0.25107 Eigenvalues --- 0.25130 0.25312 0.25904 0.26296 0.27517 Eigenvalues --- 0.28100 0.29409 0.30309 0.30461 0.31063 Eigenvalues --- 0.33314 0.33984 0.34380 0.34574 0.34608 Eigenvalues --- 0.34716 0.34740 0.34974 0.35411 0.35493 Eigenvalues --- 0.35500 0.35526 0.35547 0.35589 0.35615 Eigenvalues --- 0.35739 0.35865 0.36180 0.36256 0.37696 Eigenvalues --- 0.39196 0.39541 0.40022 0.42082 0.42561 Eigenvalues --- 0.43061 0.43947 0.45825 0.45870 0.46478 Eigenvalues --- 0.46824 0.47013 0.47188 0.47557 0.47575 Eigenvalues --- 0.48068 0.49613 0.50094 0.50849 0.52323 Eigenvalues --- 0.53070 0.53553 0.54197 0.56243 0.60068 Eigenvalues --- 0.64637 0.68679 1.30437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.54765404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70006255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 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D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.101367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963013 7.947845 6.665236 2 9 0 -2.011087 10.803286 2.889614 3 9 0 2.350936 9.528686 -0.056989 4 8 0 1.107017 8.410708 4.442776 5 7 0 1.133985 11.171130 5.057321 6 7 0 2.182977 10.901982 5.860199 7 7 0 2.700880 12.556647 4.412176 8 7 0 -0.483137 7.355950 6.490739 9 7 0 3.712755 4.224454 12.038967 10 6 0 3.095331 11.756953 5.438415 11 6 0 1.461332 12.153717 4.199001 12 6 0 -0.086785 10.393099 5.138053 13 6 0 -0.044952 9.172884 4.182941 14 6 0 -1.330280 8.308140 4.366302 15 6 0 -1.303723 7.079556 3.447146 16 6 0 -1.463338 7.861025 5.798933 17 6 0 -2.194662 7.256156 8.036035 18 6 0 -0.876017 7.013164 7.769761 19 6 0 2.938081 4.697811 11.320199 20 6 0 0.107446 6.424294 8.696809 21 6 0 -0.143005 6.371723 10.074295 22 6 0 0.779595 5.803410 10.938320 23 6 0 1.975740 5.285381 10.427479 24 6 0 2.242365 5.339964 9.055133 25 6 0 1.310123 5.907367 8.199176 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175573 9.352829 1.966135 28 6 0 1.266266 9.841965 0.672079 29 6 0 0.287215 10.640514 0.103483 30 6 0 -0.829294 10.957346 0.870820 31 6 0 -0.919826 10.467435 2.162857 32 1 0 4.075941 11.809901 5.889642 33 1 0 0.773203 12.537890 3.458350 34 1 0 0.973109 7.974698 5.303979 35 1 0 -2.195469 8.928501 4.118928 36 1 0 -2.751161 7.051752 8.938627 37 1 0 -1.057090 6.792220 10.479415 38 1 0 0.584376 5.765848 12.003947 39 1 0 3.171318 4.937202 8.667590 40 1 0 1.505742 5.947117 7.133911 41 1 0 1.965756 8.735911 2.374024 42 1 0 0.400657 11.001988 -0.911401 43 1 0 -1.628461 11.578193 0.483454 44 1 0 -0.935176 11.038185 4.903914 45 1 0 -0.171151 10.053149 6.171762 46 1 0 -0.415878 6.478989 3.655739 47 1 0 -2.191663 6.465493 3.611390 48 1 0 -1.283255 7.386179 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828563 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455305 3.837413 5.507700 2.828131 0.000000 6 N 5.988007 5.140456 6.076781 3.061572 1.348124 7 N 7.641794 5.253104 5.409662 4.441863 2.188842 8 N 2.555499 5.214101 7.458250 2.799152 4.384675 9 N 9.343795 12.639385 13.277861 9.056307 10.180852 10 C 7.260712 5.786309 5.976518 4.017717 2.082138 11 C 6.583806 3.949158 5.078940 3.767636 1.345119 12 C 4.072375 2.987753 5.803289 2.416289 1.449873 13 C 4.022138 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882737 2.440653 3.840159 15 C 3.723342 3.831105 5.624387 2.928295 5.027530 16 C 1.734083 4.173854 7.184818 2.957708 4.272338 17 C 1.716941 6.253117 9.556354 5.014537 5.939667 18 C 2.539520 6.282455 8.831710 4.117570 5.355943 19 C 8.188670 11.525877 12.374268 8.027287 9.185982 20 C 3.984497 7.575438 9.555076 4.800185 6.068947 21 C 4.696626 8.645700 10.900876 6.118335 7.059394 22 C 6.071653 9.877668 11.715102 7.006946 7.970204 23 C 6.755329 10.156843 11.316823 6.807276 8.011815 24 C 6.293538 9.271103 10.029355 5.656175 7.156361 25 C 4.977571 7.949333 9.075324 4.518684 6.132657 26 C 5.240883 2.369222 3.620487 2.355820 2.961570 27 C 6.417432 3.620973 2.346366 2.650669 3.586556 28 C 7.575778 4.072179 1.343947 4.036337 4.584160 29 C 7.801990 3.615414 2.349650 4.947077 5.053620 30 C 6.869143 2.344334 3.607736 4.795158 4.628926 31 C 5.549268 1.353449 4.062862 3.679165 3.618183 32 H 8.066220 6.860419 6.598637 4.739456 3.123442 33 H 6.731415 3.329352 4.888983 4.256074 2.134223 34 H 4.164949 4.768175 5.749197 0.974528 3.209969 35 H 2.834518 2.249450 6.202282 3.358483 4.122527 36 H 2.452789 7.156275 10.634271 6.078238 6.864996 37 H 4.417689 8.637351 11.406959 6.613915 7.305804 38 H 6.771035 10.732347 12.757189 8.027437 8.819000 39 H 7.120633 9.728991 9.893081 5.845993 7.486430 40 H 4.918571 7.346054 8.077811 3.670213 5.633892 41 H 6.582425 4.511668 2.585862 2.263388 3.717825 42 H 8.834449 4.505964 2.589252 5.990066 6.015980 43 H 7.292111 2.556657 4.508675 5.761253 5.358830 44 H 4.094458 2.295684 6.139029 3.359589 2.079094 45 H 3.531334 3.836739 6.740425 2.705683 2.048229 46 H 4.207435 4.672385 5.544390 2.582668 5.136409 47 H 3.481139 4.401138 6.593586 3.918719 5.940849 48 H 4.619316 3.528043 4.881538 3.307597 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481081 6.442487 0.000000 9 N 9.225333 11.340956 7.628539 0.000000 10 C 1.319571 1.359510 5.769025 10.034293 0.000000 11 C 2.201634 1.320710 5.661412 11.375728 2.088905 12 C 2.435627 3.602626 3.348302 10.005563 3.475080 13 C 3.281256 4.363713 2.969712 10.016210 4.256174 14 C 4.615487 5.856805 2.477408 10.048805 5.712248 15 C 5.708838 6.853221 3.164366 10.350655 6.722713 16 C 4.748345 6.427493 1.301726 8.885641 6.007470 17 C 6.098363 8.074273 2.308077 7.753210 7.415445 18 C 5.303468 7.402551 1.381215 6.860018 6.611378 19 C 8.299007 10.466057 6.487998 1.157935 9.189755 20 C 5.692440 7.917685 2.466479 5.385867 6.926893 21 C 6.609996 8.854409 3.731792 4.830899 7.808900 22 C 7.331591 9.585828 4.877074 3.508269 8.429487 23 C 7.242181 9.464724 5.082445 2.596090 8.247756 24 C 6.414606 8.593474 4.250726 3.508515 7.415251 25 C 5.583804 7.777435 2.869308 4.832063 6.710174 26 C 3.967589 4.256076 4.434071 11.371725 4.565323 27 C 4.310275 4.309771 5.216405 11.584449 4.639183 28 C 5.374066 4.839002 6.564867 12.913089 5.452580 29 C 6.066469 5.297374 7.223492 13.976978 6.131350 30 C 5.828443 5.249866 6.683814 13.809039 6.074947 31 C 4.846293 4.746973 5.348140 12.568738 5.339815 32 H 2.099642 2.152052 6.401889 9.771648 1.080743 33 H 3.229944 2.150831 6.134027 12.303706 3.150048 34 H 3.215922 4.977425 1.977853 8.181079 4.339050 35 H 5.108566 6.101120 3.321218 10.943591 6.142781 36 H 6.974719 8.973147 3.350915 7.706357 8.280813 37 H 6.980354 9.174004 4.068999 5.637113 8.203832 38 H 8.165846 10.403342 5.836392 3.487675 9.236040 39 H 6.666098 8.739897 4.893267 3.488172 7.546016 40 H 5.160588 7.247212 2.520738 5.647836 6.257451 41 H 4.110044 4.392322 4.984848 10.808162 4.448948 42 H 7.002944 6.004037 8.298576 14.987227 6.939121 43 H 6.625232 5.927513 7.431459 14.701563 6.848197 44 H 3.264339 3.970948 4.034998 10.905924 4.128838 45 H 2.521806 4.196690 2.733856 9.136876 3.756415 46 H 5.583597 6.871994 2.968301 9.612859 6.585092 47 H 6.623976 7.853687 3.464481 10.531309 7.699993 48 H 6.029571 6.830817 4.169373 11.308676 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956866 2.518774 1.506667 2.483359 17 C 7.216316 4.762547 4.810554 3.914175 4.677912 18 C 6.681228 4.355770 4.268529 3.669721 4.344232 19 C 10.415507 8.933367 8.936734 8.922447 9.254760 20 C 7.408750 5.334218 5.287058 4.936519 5.475375 21 C 8.397883 6.367190 6.524123 6.143331 6.765161 22 C 9.284911 7.447076 7.593970 7.342796 7.879496 23 C 9.286150 7.636806 7.628245 7.536889 7.918269 24 C 8.403526 6.804603 6.607674 6.599924 6.859333 25 C 7.418972 5.607461 5.350699 5.237018 5.548695 26 C 3.205141 2.506589 1.523979 2.531173 3.006435 27 C 3.593372 3.568862 2.536984 3.623738 3.675332 28 C 4.221543 4.698874 3.806982 4.768852 4.683666 29 C 4.521238 5.054502 4.348131 5.121317 5.137274 30 C 4.213675 4.367949 3.843129 4.414485 4.679721 31 C 3.557996 3.090514 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538033 4.810386 5.840133 34 H 4.350119 2.645670 1.931017 2.509188 3.071330 35 H 4.876538 2.762284 2.165305 1.092975 2.159884 36 H 8.138747 5.719078 5.868502 4.950108 5.679104 37 H 8.633174 6.514443 6.807171 6.304189 7.042457 38 H 10.123789 8.306769 8.554068 8.274224 8.860564 39 H 8.658546 7.269091 6.956829 7.080161 7.201994 40 H 6.865679 5.127021 4.638798 4.612711 4.771556 41 H 3.907222 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099528 5.431068 6.173096 6.106333 43 H 4.866552 5.044453 4.688199 5.085142 5.396912 44 H 2.735793 1.091203 2.188984 2.810388 4.234235 45 H 3.311974 1.091438 2.178579 2.765561 4.189094 46 H 6.001798 4.198311 2.769945 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169613 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758706 10.319311 6.777349 27 C 4.886683 7.252462 6.585221 10.595949 7.417492 28 C 6.136732 8.537697 7.935274 11.943188 8.798842 29 C 6.574811 8.974350 8.560525 12.967556 9.573614 30 C 5.854530 8.179447 7.946959 12.750075 9.092423 31 C 4.506643 6.814084 6.585688 11.490384 7.752084 32 H 6.803342 8.041396 7.146007 9.020393 7.254923 33 H 5.688015 7.593427 7.199361 11.312038 8.078413 34 H 2.488810 4.244433 3.228606 7.126992 3.829416 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180328 6.336995 9.863352 6.983874 42 H 7.639941 10.041092 9.638630 13.992612 10.647016 43 H 6.488368 8.720210 8.631103 13.624537 9.850647 44 H 3.342807 5.069539 4.941394 9.816882 6.063094 45 H 2.571801 3.923427 3.505987 8.053159 4.429681 46 H 2.756896 4.791143 4.173997 8.553688 5.068456 47 H 2.695054 4.494735 4.395785 9.426809 5.581137 48 H 3.437681 5.711748 5.399109 10.229141 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086511 9.048288 7.955113 6.740184 27 C 8.738873 9.656877 9.422247 8.215535 7.123209 28 C 10.120785 11.042756 10.790441 9.565373 8.493537 29 C 10.854711 11.875761 11.752167 10.585389 9.433412 30 C 10.305479 11.423928 11.461637 10.391008 9.153371 31 C 8.942548 10.082158 10.175557 9.153900 7.886954 32 H 8.055098 8.510756 8.220229 7.432524 6.915461 33 H 9.090203 10.064950 10.129844 9.235397 8.168694 34 H 5.154722 6.041336 5.872644 4.756468 3.573458 35 H 6.798244 8.069777 8.394589 7.545733 6.169672 36 H 2.924835 4.245394 5.261211 5.280066 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129825 8.761529 7.499745 6.508680 42 H 11.934004 12.945450 12.795728 11.609573 10.477829 43 H 11.013544 12.184050 12.307452 11.285941 10.016282 44 H 7.009725 8.170517 8.489873 7.732988 6.498108 45 H 5.365022 6.456336 6.741800 6.029345 4.846864 46 H 6.425250 7.410907 7.280178 6.125120 4.893736 47 H 6.780483 7.934144 8.075827 7.110680 5.798430 48 H 7.825593 8.926421 8.915792 7.805222 6.523410 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462897 6.244198 7.014381 7.069424 33 H 3.045276 3.540229 3.908252 3.884759 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022250 4.969788 5.021803 4.066062 36 H 7.287353 8.326454 9.605250 10.008532 9.167157 37 H 8.326583 9.166103 10.530088 11.147936 10.474983 38 H 10.060462 10.675842 12.061962 12.863581 12.365138 39 H 8.191660 8.269840 9.571526 10.685960 10.631870 40 H 5.930670 6.197886 7.548672 8.540474 8.353508 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746689 3.990769 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347402 3.694108 4.800149 5.516443 5.289837 47 H 4.007579 4.730947 5.656623 5.990079 5.435396 48 H 2.667839 3.178190 3.938666 4.280926 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967832 4.926361 0.000000 35 H 2.796748 7.125200 4.719859 3.514822 0.000000 36 H 7.805879 8.862596 8.517764 5.285138 5.201969 37 H 9.093470 8.520044 9.255164 5.683758 6.805542 38 H 11.009750 9.279349 10.905203 7.065388 8.938872 39 H 9.467444 7.467886 9.521429 5.037101 8.088461 40 H 7.143391 6.521224 7.581864 2.782702 5.628298 41 H 3.371846 5.124634 4.129527 3.185817 4.516367 42 H 3.388286 7.772684 4.646774 6.937084 6.028551 43 H 2.134559 7.862618 3.941955 6.556737 4.534208 44 H 2.799891 5.165123 2.693943 3.631330 2.579789 45 H 4.099204 4.604732 3.798467 2.526330 3.094645 46 H 4.288399 7.320204 6.177634 2.623571 3.062939 47 H 4.442000 8.546110 6.759280 3.893372 2.514761 48 H 3.111586 7.776572 5.647250 3.725131 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294485 4.960165 4.302348 0.000000 40 H 4.753782 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866391 10.171770 7.449332 5.535838 42 H 11.070744 12.231020 13.937615 11.671129 9.565562 43 H 9.656038 11.097353 13.092050 11.581050 9.260714 44 H 5.955532 7.009229 8.973129 8.261388 6.070415 45 H 4.829118 5.474890 7.277785 6.601073 4.538414 46 H 5.804353 6.860891 8.438107 6.353246 4.009138 47 H 5.388525 6.968772 8.867408 7.527443 5.132999 48 H 6.710715 8.105401 9.918119 8.070706 5.680586 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522594 6.479430 6.126633 4.755405 4.377772 47 H 4.895917 6.910539 6.020040 4.915170 4.848635 48 H 3.518304 5.183453 4.621834 4.442189 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902939885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000042 0.000017 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 -0.000002949 -0.000001213 2 9 -0.000000989 -0.000001307 -0.000000261 3 9 0.000001028 0.000002859 0.000000881 4 8 0.000000458 0.000000860 0.000000227 5 7 -0.000002081 0.000000771 0.000000952 6 7 -0.000002024 0.000001365 0.000001161 7 7 -0.000002875 0.000002137 0.000001781 8 7 0.000000561 -0.000000756 -0.000000549 9 7 0.000001260 0.000001277 0.000000136 10 6 -0.000002637 0.000002284 0.000001513 11 6 -0.000002434 0.000001129 0.000001160 12 6 -0.000001350 -0.000000264 0.000000246 13 6 -0.000000194 0.000000004 -0.000000072 14 6 0.000000556 -0.000001071 -0.000000593 15 6 0.000001786 -0.000000844 -0.000000847 16 6 0.000000487 -0.000001655 -0.000000763 17 6 0.000000121 -0.000002631 -0.000001122 18 6 0.000000457 -0.000001525 -0.000000693 19 6 0.000001202 0.000000743 0.000000059 20 6 0.000000663 -0.000000910 -0.000000572 21 6 0.000000214 -0.000001455 -0.000000671 22 6 0.000000375 -0.000000857 -0.000000485 23 6 0.000000962 0.000000208 -0.000000171 24 6 0.000001361 0.000000753 -0.000000052 25 6 0.000001135 0.000000234 -0.000000260 26 6 -0.000000024 0.000000394 0.000000137 27 6 0.000000479 0.000001453 0.000000478 28 6 0.000000459 0.000001842 0.000000631 29 6 0.000000120 0.000001155 0.000000433 30 6 -0.000000420 0.000000079 0.000000172 31 6 -0.000000470 -0.000000310 0.000000024 32 1 -0.000002816 0.000002919 0.000001964 33 1 -0.000002582 0.000000818 0.000001031 34 1 0.000000537 0.000000527 0.000000135 35 1 0.000000126 -0.000001733 -0.000000742 36 1 0.000000026 -0.000003272 -0.000001364 37 1 -0.000000273 -0.000002271 -0.000000848 38 1 0.000000060 -0.000001281 -0.000000540 39 1 0.000001840 0.000001580 0.000000143 40 1 0.000001525 0.000000576 -0.000000194 41 1 0.000000850 0.000002007 0.000000590 42 1 0.000000108 0.000001480 0.000000587 43 1 -0.000000823 -0.000000459 0.000000034 44 1 -0.000001865 -0.000000887 0.000000136 45 1 -0.000001439 -0.000000564 0.000000202 46 1 0.000002260 -0.000000200 -0.000000707 47 1 0.000002277 -0.000001634 -0.000001304 48 1 0.000001932 -0.000000618 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001241 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 0.000000040 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 27 51 DE= -2.73D-12 DEPred=-3.10D-11 R= 8.80D-02 Trust test= 8.80D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00262 0.00341 0.00427 0.00683 Eigenvalues --- 0.00742 0.00987 0.01077 0.01438 0.01655 Eigenvalues --- 0.01751 0.01810 0.01909 0.02031 0.02102 Eigenvalues --- 0.02148 0.02157 0.02190 0.02198 0.02203 Eigenvalues --- 0.02210 0.02217 0.02230 0.02234 0.02246 Eigenvalues --- 0.02268 0.02269 0.02291 0.02307 0.02418 Eigenvalues --- 0.02492 0.02753 0.03133 0.03852 0.04543 Eigenvalues --- 0.04947 0.05021 0.05184 0.05491 0.05570 Eigenvalues --- 0.05664 0.05959 0.06745 0.06945 0.07684 Eigenvalues --- 0.07947 0.08509 0.08783 0.09458 0.12746 Eigenvalues --- 0.14538 0.15637 0.15769 0.15963 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16046 0.16315 0.17292 0.17976 Eigenvalues --- 0.19086 0.20140 0.21714 0.22008 0.22093 Eigenvalues --- 0.22791 0.22959 0.23135 0.23667 0.23998 Eigenvalues --- 0.24636 0.24737 0.24862 0.24940 0.25113 Eigenvalues --- 0.25154 0.25305 0.25905 0.26261 0.27581 Eigenvalues --- 0.28130 0.29409 0.30401 0.30487 0.31097 Eigenvalues --- 0.33313 0.34022 0.34433 0.34577 0.34624 Eigenvalues --- 0.34718 0.34739 0.34956 0.35409 0.35493 Eigenvalues --- 0.35505 0.35528 0.35546 0.35590 0.35630 Eigenvalues --- 0.35740 0.35873 0.36169 0.36333 0.37840 Eigenvalues --- 0.39188 0.39610 0.40091 0.42107 0.42556 Eigenvalues --- 0.43050 0.43980 0.45829 0.45857 0.46484 Eigenvalues --- 0.46861 0.47033 0.47213 0.47482 0.47592 Eigenvalues --- 0.48071 0.49595 0.50118 0.51474 0.52358 Eigenvalues --- 0.53062 0.53556 0.54198 0.56193 0.60056 Eigenvalues --- 0.64667 0.68521 1.30371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.05783512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55806558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 -0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 -0.00001 -0.00001 1.23791 D6 -0.88181 -0.00000 0.00000 -0.00001 -0.00001 -0.88182 D7 -2.98004 0.00000 0.00000 -0.00001 -0.00001 -2.98005 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 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D29 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D30 0.94850 -0.00000 0.00000 -0.00000 -0.00000 0.94849 D31 3.07546 0.00000 0.00000 -0.00000 -0.00000 3.07546 D32 -1.09210 -0.00000 0.00000 -0.00000 -0.00000 -1.09210 D33 3.06904 -0.00000 0.00000 -0.00000 -0.00000 3.06904 D34 -1.08718 0.00000 0.00000 -0.00000 -0.00000 -1.08718 D35 1.02845 -0.00000 0.00000 -0.00000 -0.00000 1.02844 D36 -1.10900 0.00000 0.00000 -0.00000 -0.00000 -1.10900 D37 1.01797 0.00000 0.00000 -0.00000 -0.00000 1.01796 D38 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 D39 -1.01008 0.00000 0.00000 -0.00000 -0.00000 -1.01008 D40 1.11298 -0.00000 0.00000 -0.00000 -0.00000 1.11298 D41 -3.10543 0.00000 0.00000 -0.00000 -0.00000 -3.10543 D42 -3.12566 0.00000 0.00000 -0.00000 -0.00000 -3.12566 D43 -1.00260 -0.00000 0.00000 -0.00000 -0.00000 -1.00260 D44 1.06218 0.00000 0.00000 -0.00000 -0.00000 1.06218 D45 1.05311 -0.00000 0.00000 -0.00000 -0.00000 1.05311 D46 -3.10701 -0.00000 0.00000 -0.00000 -0.00000 -3.10702 D47 -1.04223 0.00000 0.00000 -0.00000 -0.00000 -1.04224 D48 -0.02073 0.00000 0.00000 -0.00000 -0.00000 -0.02073 D49 -3.13077 0.00000 0.00000 -0.00000 -0.00000 -3.13078 D50 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 D51 -1.06181 -0.00000 0.00000 -0.00000 -0.00000 -1.06181 D52 -2.12289 0.00000 0.00000 -0.00000 -0.00000 -2.12289 D53 1.05025 0.00000 0.00000 -0.00000 -0.00000 1.05024 D54 1.01287 0.00000 0.00000 -0.00000 -0.00000 1.01287 D55 3.10672 0.00000 0.00000 -0.00000 -0.00000 3.10672 D56 -1.08302 0.00000 0.00000 -0.00000 -0.00000 -1.08303 D57 -1.11984 -0.00000 0.00000 -0.00000 -0.00000 -1.11985 D58 0.97401 -0.00000 0.00000 -0.00000 -0.00000 0.97400 D59 3.06745 -0.00000 0.00000 -0.00000 -0.00000 3.06745 D60 3.09463 0.00000 0.00000 -0.00000 -0.00000 3.09463 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99874 0.00000 0.00000 -0.00000 -0.00000 0.99874 D63 2.35099 0.00000 0.00000 0.00003 0.00003 2.35103 D64 -0.81298 0.00000 0.00000 0.00003 0.00003 -0.81295 D65 -1.79303 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D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000029 0.000004 NO Predicted change in Energy=-1.171005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947803 6.665222 2 9 0 -2.011083 10.803300 2.889625 3 9 0 2.350922 9.528680 -0.056997 4 8 0 1.107010 8.410694 4.442768 5 7 0 1.134002 11.171113 5.057323 6 7 0 2.182992 10.901953 5.860200 7 7 0 2.700910 12.556616 4.412180 8 7 0 -0.483139 7.355959 6.490741 9 7 0 3.712770 4.224505 12.038981 10 6 0 3.095354 11.756917 5.438417 11 6 0 1.461358 12.153698 4.199004 12 6 0 -0.086776 10.393093 5.138055 13 6 0 -0.044955 9.172880 4.182939 14 6 0 -1.330289 8.308145 4.366302 15 6 0 -1.303747 7.079568 3.447138 16 6 0 -1.463344 7.861021 5.798931 17 6 0 -2.194676 7.256117 8.036021 18 6 0 -0.876023 7.013154 7.769757 19 6 0 2.938093 4.697852 11.320210 20 6 0 0.107444 6.424297 8.696808 21 6 0 -0.143023 6.371698 10.074291 22 6 0 0.779582 5.803398 10.938318 23 6 0 1.975747 5.285409 10.427485 24 6 0 2.242388 5.340020 9.055144 25 6 0 1.310141 5.907410 8.199183 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175564 9.352824 1.966130 28 6 0 1.266256 9.841963 0.672076 29 6 0 0.287210 10.640522 0.103486 30 6 0 -0.829294 10.957359 0.870826 31 6 0 -0.919826 10.467444 2.162862 32 1 0 4.075965 11.809855 5.889644 33 1 0 0.773233 12.537879 3.458354 34 1 0 0.973105 7.974692 5.303974 35 1 0 -2.195474 8.928515 4.118937 36 1 0 -2.751178 7.051695 8.938607 37 1 0 -1.057125 6.792164 10.479405 38 1 0 0.584350 5.765815 12.003943 39 1 0 3.171356 4.937288 8.667607 40 1 0 1.505773 5.947180 7.133921 41 1 0 1.965744 8.735899 2.374014 42 1 0 0.400651 11.001999 -0.911398 43 1 0 -1.628458 11.578213 0.483465 44 1 0 -0.935160 11.038188 4.903919 45 1 0 -0.171142 10.053142 6.171764 46 1 0 -0.415904 6.478993 3.655720 47 1 0 -2.191691 6.465509 3.611384 48 1 0 -1.283285 7.386198 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660342 4.226028 4.800531 0.000000 5 N 5.455340 3.837416 5.507699 2.828130 0.000000 6 N 5.988038 5.140459 6.076784 3.061572 1.348124 7 N 7.641830 5.253110 5.409661 4.441860 2.188842 8 N 2.555499 5.214097 7.458250 2.799149 4.384659 9 N 9.343796 12.639373 13.277860 9.056302 10.180812 10 C 7.260744 5.786314 5.976521 4.017716 2.082138 11 C 6.583843 3.949164 5.078936 3.767633 1.345119 12 C 4.072409 2.987753 5.803288 2.416289 1.449873 13 C 4.022151 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723321 3.831099 5.624386 2.928297 5.027530 16 C 1.734084 4.173857 7.184818 2.957708 4.272341 17 C 1.716941 6.253128 9.556356 5.014543 5.939691 18 C 2.539520 6.282456 8.831711 4.117572 5.355943 19 C 8.188671 11.525866 12.374268 8.027283 9.185945 20 C 3.984497 7.575434 9.555077 4.800184 6.068932 21 C 4.696625 8.645702 10.900885 6.118344 7.059401 22 C 6.071652 9.877667 11.715110 7.006952 7.970200 23 C 6.755329 10.156834 11.316823 6.807272 8.011784 24 C 6.293539 9.271088 10.029345 5.656159 7.156308 25 C 4.977572 7.949320 9.075315 4.518667 6.132608 26 C 5.240893 2.369221 3.620487 2.355820 2.961571 27 C 6.417438 3.620973 2.346366 2.650668 3.586555 28 C 7.575784 4.072179 1.343947 4.036336 4.584160 29 C 7.801998 3.615414 2.349650 4.947077 5.053622 30 C 6.869154 2.344334 3.607736 4.795158 4.628928 31 C 5.549281 1.353449 4.062862 3.679165 3.618185 32 H 8.066251 6.860424 6.598641 4.739455 3.123442 33 H 6.731453 3.329359 4.888975 4.256070 2.134223 34 H 4.164958 4.768174 5.749198 0.974528 3.209959 35 H 2.834520 2.249450 6.202285 3.358482 4.122527 36 H 2.452788 7.156289 10.634274 6.078245 6.865027 37 H 4.417688 8.637362 11.406975 6.613933 7.305834 38 H 6.771035 10.732349 12.757202 8.027448 8.819007 39 H 7.120634 9.728969 9.893064 5.845968 7.486356 40 H 4.918573 7.346035 8.077792 3.670180 5.633822 41 H 6.582428 4.511668 2.585862 2.263387 3.717823 42 H 8.834456 4.505964 2.589252 5.990066 6.015981 43 H 7.292124 2.556657 4.508675 5.761253 5.358833 44 H 4.094499 2.295684 6.139026 3.359589 2.079094 45 H 3.531372 3.836738 6.740425 2.705685 2.048228 46 H 4.207416 4.672379 5.544384 2.582669 5.136408 47 H 3.481104 4.401134 6.593585 3.918720 5.940849 48 H 4.619296 3.528034 4.881540 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481061 6.442470 0.000000 9 N 9.225284 11.340900 7.628540 0.000000 10 C 1.319571 1.359510 5.769006 10.034234 0.000000 11 C 2.201634 1.320710 5.661397 11.375683 2.088905 12 C 2.435627 3.602626 3.348290 10.005538 3.475080 13 C 3.281257 4.363713 2.969706 10.016202 4.256174 14 C 4.615486 5.856805 2.477410 10.048808 5.712247 15 C 5.708839 6.853221 3.164382 10.350681 6.722714 16 C 4.748346 6.427496 1.301726 8.885642 6.007471 17 C 6.098385 8.074297 2.308077 7.753210 7.415468 18 C 5.303465 7.402550 1.381215 6.860018 6.611374 19 C 8.298961 10.466007 6.487999 1.157935 9.189701 20 C 5.692421 7.917667 2.466479 5.385868 6.926872 21 C 6.610001 8.854415 3.731793 4.830899 7.808904 22 C 7.331583 9.585819 4.877075 3.508269 8.429478 23 C 7.242141 9.464682 5.082446 2.596090 8.247711 24 C 6.414538 8.593406 4.250726 3.508515 7.415176 25 C 5.583742 7.777376 2.869308 4.832063 6.710108 26 C 3.967591 4.256078 4.434068 11.371718 4.565326 27 C 4.310277 4.309771 5.216404 11.584446 4.639185 28 C 5.374069 4.839003 6.564866 12.913086 5.452583 29 C 6.066473 5.297378 7.223491 13.976973 6.131355 30 C 5.828446 5.249871 6.683812 13.809031 6.074952 31 C 4.846296 4.746978 5.348137 12.568729 5.339820 32 H 2.099642 2.152052 6.401869 9.771580 1.080743 33 H 3.229944 2.150831 6.134014 12.303667 3.150048 34 H 3.215909 4.977413 1.977850 8.181074 4.339037 35 H 5.108563 6.101121 3.321216 10.943589 6.142780 36 H 6.974749 8.973180 3.350915 7.706358 8.280844 37 H 6.980386 9.174037 4.069001 5.637113 8.203866 38 H 8.165852 10.403349 5.836393 3.487674 9.236047 39 H 6.666005 8.739802 4.893266 3.488173 7.545911 40 H 5.160500 7.247128 2.520736 5.647836 6.257359 41 H 4.110046 4.392319 4.984847 10.808161 4.448948 42 H 7.002948 6.004041 8.298575 14.987222 6.939127 43 H 6.625236 5.927520 7.431456 14.701553 6.848203 44 H 3.264338 3.970949 4.034989 10.905899 4.128838 45 H 2.521805 4.196689 2.733840 9.136849 3.756414 46 H 5.583598 6.871991 2.968321 9.612894 6.585091 47 H 6.623976 7.853687 3.464498 10.531341 7.699993 48 H 6.029574 6.830817 4.169386 11.308703 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435138 2.956871 2.518776 1.506668 2.483359 17 C 7.216341 4.762569 4.810563 3.914175 4.677903 18 C 6.681228 4.355772 4.268531 3.669723 4.344237 19 C 10.415466 8.933343 8.936726 8.922450 9.254784 20 C 7.408735 5.334209 5.287055 4.936521 5.475389 21 C 8.397889 6.367197 6.524129 6.143334 6.765169 22 C 9.284906 7.447075 7.593973 7.342800 7.879509 23 C 9.286116 7.636786 7.628239 7.536892 7.918291 24 C 8.403470 6.804567 6.607658 6.599926 6.859361 25 C 7.418922 5.607427 5.350682 5.237020 5.548721 26 C 3.205141 2.506589 1.523979 2.531173 3.006432 27 C 3.593369 3.568861 2.536984 3.623738 3.675331 28 C 4.221541 4.698874 3.806982 4.768852 4.683664 29 C 4.521239 5.054501 4.348131 5.121317 5.137270 30 C 4.213678 4.367948 3.843129 4.414485 4.679717 31 C 3.558000 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181550 6.618921 7.568536 33 H 1.081515 2.856767 3.538032 4.810387 5.840131 34 H 4.350108 2.645665 1.931016 2.509192 3.071343 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138779 5.719106 5.868513 4.950108 5.679091 37 H 8.633205 6.514468 6.807186 6.304193 7.042458 38 H 10.123796 8.306776 8.554076 8.274227 8.860574 39 H 8.658468 7.269041 6.956806 7.080163 7.202028 40 H 6.865607 5.126971 4.638771 4.612712 4.771591 41 H 3.907217 3.820871 2.739721 3.875050 3.818978 42 H 5.344878 6.099527 5.431068 6.173096 6.106330 43 H 4.866557 5.044453 4.688199 5.085142 5.396906 44 H 2.735793 1.091203 2.188984 2.810390 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001795 4.198312 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319305 6.777347 27 C 4.886683 7.252467 6.585222 10.595946 7.417491 28 C 6.136733 8.537701 7.935276 11.943185 8.798842 29 C 6.574812 8.974356 8.560527 12.967552 9.573613 30 C 5.854532 8.179454 7.946961 12.750068 9.092421 31 C 4.506645 6.814093 6.585690 11.490376 7.752082 32 H 6.803342 8.041417 7.146002 9.020331 7.254899 33 H 5.688020 7.593453 7.199363 11.312003 8.078401 34 H 2.488813 4.244439 3.228609 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776327 4.027459 2.685804 4.597540 2.150716 41 H 4.924846 7.180332 6.336997 9.863351 6.983875 42 H 7.639943 10.041098 9.638632 13.992608 10.647016 43 H 6.488370 8.720219 8.631105 13.624528 9.850645 44 H 3.342815 5.069566 4.941399 9.816859 6.063087 45 H 2.571806 3.923454 3.505990 8.053134 4.429670 46 H 2.756897 4.791136 4.174007 8.553722 5.068476 47 H 2.695051 4.494717 4.395789 9.426838 5.581152 48 H 3.437681 5.711739 5.399115 10.229166 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086514 9.048283 7.955099 6.740170 27 C 8.738881 9.656883 9.422244 8.215523 7.123197 28 C 10.120793 11.042762 10.790439 9.565363 8.493526 29 C 10.854718 11.875765 11.752164 10.585378 9.433401 30 C 10.305484 11.423931 11.461632 10.390996 9.153359 31 C 8.942553 10.082160 10.175550 9.153886 7.886941 32 H 8.055102 8.510744 8.220177 7.432439 6.915389 33 H 9.090210 10.064946 10.129815 9.235348 8.168651 34 H 5.154730 6.041341 5.872639 4.756453 3.573441 35 H 6.798243 8.069775 8.394587 7.545731 6.169670 36 H 2.924833 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129833 8.761528 7.499734 6.508668 42 H 11.934010 12.945455 12.795725 11.609563 10.477819 43 H 11.013548 12.184051 12.307445 11.285928 10.016271 44 H 7.009732 8.170516 8.489854 7.732955 6.498079 45 H 5.365029 6.456333 6.741778 6.029306 4.846826 46 H 6.425264 7.410928 7.280209 6.125158 4.893771 47 H 6.780487 7.934155 8.075854 7.110718 5.798466 48 H 7.825601 8.926435 8.915814 7.805251 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462901 6.244203 7.014387 7.069430 33 H 3.045275 3.540223 3.908245 3.884756 3.429495 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743044 4.022253 4.969790 5.021806 4.066064 36 H 7.287362 8.326460 9.605255 10.008539 9.167166 37 H 8.326597 9.166119 10.530104 11.147951 10.474996 38 H 10.060470 10.675853 12.061973 12.863589 12.365144 39 H 8.191639 8.269820 9.571508 10.685941 10.631851 40 H 5.930647 6.197863 7.548652 8.540455 8.353489 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347396 3.694102 4.800142 5.516435 5.289829 47 H 4.007578 4.730946 5.656622 5.990077 5.435393 48 H 2.667837 3.178191 3.938665 4.280923 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967818 4.926352 0.000000 35 H 2.796750 7.125199 4.719862 3.514824 0.000000 36 H 7.805890 8.862626 8.517797 5.285146 5.201969 37 H 9.093483 8.520078 9.255194 5.683774 6.805541 38 H 11.009756 9.279355 10.905210 7.065397 8.938871 39 H 9.467423 7.467768 9.521360 5.037078 8.088458 40 H 7.143371 6.521124 7.581802 2.782668 5.628296 41 H 3.371846 5.124635 4.129519 3.185818 4.516369 42 H 3.388286 7.772691 4.646771 6.937084 6.028554 43 H 2.134559 7.862624 3.941959 6.556737 4.534210 44 H 2.799889 5.165123 2.693944 3.631326 2.579788 45 H 4.099203 4.604731 3.798467 2.526325 3.094641 46 H 4.288392 7.320204 6.177629 2.623586 3.062939 47 H 4.441997 8.546110 6.759280 3.893383 2.514761 48 H 3.111579 7.776576 5.647246 3.725145 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304611 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866409 10.171783 7.449312 5.535814 42 H 11.070751 12.231034 13.937624 11.671112 9.565544 43 H 9.656049 11.097365 13.092054 11.581031 9.260696 44 H 5.955565 7.009254 8.973136 8.261344 6.070372 45 H 4.829150 5.474917 7.277792 6.601022 4.538360 46 H 5.804342 6.860898 8.438125 6.353291 4.009183 47 H 5.388502 6.968763 8.867413 7.527491 5.133047 48 H 6.710703 8.105402 9.918130 8.070741 5.680619 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506961 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522590 6.479422 6.126625 4.755405 4.377776 47 H 4.895918 6.910537 6.020037 4.915171 4.848636 48 H 3.518309 5.183450 4.621826 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903934803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000018 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2438 1408. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000002865 -0.000001224 2 9 -0.000001027 -0.000001322 -0.000000283 3 9 0.000000982 0.000002883 0.000000924 4 8 0.000000410 0.000000892 0.000000260 5 7 -0.000002143 0.000000811 0.000000764 6 7 -0.000001991 0.000001393 0.000001278 7 7 -0.000003084 0.000002163 0.000001646 8 7 0.000000599 -0.000001050 -0.000000686 9 7 0.000001341 0.000001180 0.000000203 10 6 -0.000002523 0.000002203 0.000001635 11 6 -0.000002444 0.000001194 0.000001135 12 6 -0.000001335 -0.000000312 0.000000241 13 6 -0.000000102 -0.000000050 0.000000108 14 6 0.000000574 -0.000001107 -0.000000548 15 6 0.000001802 -0.000000918 -0.000000911 16 6 0.000000292 -0.000001413 -0.000000756 17 6 0.000000182 -0.000002536 -0.000001096 18 6 0.000000416 -0.000001495 -0.000000652 19 6 0.000000833 0.000001007 -0.000000278 20 6 0.000000586 -0.000000885 -0.000000580 21 6 0.000000234 -0.000001385 -0.000000542 22 6 0.000000556 -0.000000912 -0.000000528 23 6 0.000001104 0.000000115 -0.000000057 24 6 0.000001285 0.000000699 0.000000074 25 6 0.000001338 0.000000065 -0.000000261 26 6 0.000000030 0.000000358 0.000000135 27 6 0.000000456 0.000001461 0.000000524 28 6 0.000000610 0.000001801 0.000000545 29 6 0.000000037 0.000001176 0.000000457 30 6 -0.000000479 0.000000080 0.000000174 31 6 -0.000000443 -0.000000268 -0.000000011 32 1 -0.000002781 0.000002925 0.000002005 33 1 -0.000002525 0.000000800 0.000001104 34 1 0.000000499 0.000000565 0.000000047 35 1 0.000000124 -0.000001763 -0.000000743 36 1 0.000000039 -0.000003265 -0.000001330 37 1 -0.000000268 -0.000002188 -0.000000842 38 1 0.000000047 -0.000001212 -0.000000560 39 1 0.000001780 0.000001541 0.000000116 40 1 0.000001502 0.000000547 -0.000000216 41 1 0.000000853 0.000002024 0.000000602 42 1 0.000000123 0.000001478 0.000000567 43 1 -0.000000828 -0.000000480 0.000000035 44 1 -0.000001817 -0.000000909 0.000000171 45 1 -0.000001484 -0.000000574 0.000000157 46 1 0.000002248 -0.000000193 -0.000000711 47 1 0.000002293 -0.000001622 -0.000001303 48 1 0.000001940 -0.000000639 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000099 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 27 52 DE= -1.23D-11 DEPred=-1.17D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00191 0.00258 0.00375 0.00663 Eigenvalues --- 0.00743 0.00978 0.01144 0.01442 0.01655 Eigenvalues --- 0.01789 0.01863 0.01914 0.02030 0.02102 Eigenvalues --- 0.02149 0.02157 0.02191 0.02197 0.02203 Eigenvalues --- 0.02210 0.02214 0.02228 0.02234 0.02250 Eigenvalues --- 0.02267 0.02269 0.02291 0.02310 0.02415 Eigenvalues --- 0.02492 0.02783 0.03144 0.03834 0.04543 Eigenvalues --- 0.04937 0.04943 0.05166 0.05528 0.05571 Eigenvalues --- 0.05670 0.05970 0.06756 0.06996 0.07426 Eigenvalues --- 0.07873 0.08517 0.08766 0.09502 0.12706 Eigenvalues --- 0.14529 0.15676 0.15771 0.15963 0.15981 Eigenvalues --- 0.15995 0.15999 0.16002 0.16005 0.16009 Eigenvalues --- 0.16021 0.16030 0.16330 0.17276 0.17945 Eigenvalues --- 0.19016 0.19922 0.21711 0.22000 0.22077 Eigenvalues --- 0.22657 0.22962 0.23054 0.23653 0.23991 Eigenvalues --- 0.24630 0.24730 0.24861 0.24945 0.25119 Eigenvalues --- 0.25174 0.25372 0.25912 0.26276 0.27706 Eigenvalues --- 0.28170 0.29429 0.30459 0.30643 0.31288 Eigenvalues --- 0.33314 0.34019 0.34478 0.34575 0.34704 Eigenvalues --- 0.34720 0.34773 0.34942 0.35408 0.35493 Eigenvalues --- 0.35505 0.35512 0.35544 0.35586 0.35665 Eigenvalues --- 0.35743 0.35878 0.36174 0.36424 0.37466 Eigenvalues --- 0.39125 0.39563 0.39920 0.42082 0.42561 Eigenvalues --- 0.43057 0.44021 0.45785 0.45835 0.46513 Eigenvalues --- 0.46877 0.47033 0.47367 0.47477 0.47592 Eigenvalues --- 0.48066 0.49518 0.50088 0.51802 0.52411 Eigenvalues --- 0.53072 0.53571 0.54196 0.56201 0.60064 Eigenvalues --- 0.64701 0.68780 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.48174134D-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: 0.25143 0.74857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 -0.00000 0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 0.00000 -0.00000 0.00000 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-0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.567680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963017 7.947836 6.665234 2 9 0 -2.011086 10.803288 2.889615 3 9 0 2.350934 9.528684 -0.056990 4 8 0 1.107016 8.410706 4.442776 5 7 0 1.133988 11.171129 5.057320 6 7 0 2.182981 10.901979 5.860196 7 7 0 2.700885 12.556642 4.412171 8 7 0 -0.483137 7.355954 6.490741 9 7 0 3.712756 4.224459 12.038969 10 6 0 3.095336 11.756949 5.438411 11 6 0 1.461336 12.153714 4.198998 12 6 0 -0.086783 10.393100 5.138054 13 6 0 -0.044953 9.172884 4.182941 14 6 0 -1.330282 8.308142 4.366304 15 6 0 -1.303728 7.079560 3.447145 16 6 0 -1.463339 7.861025 5.798934 17 6 0 -2.194665 7.256148 8.036033 18 6 0 -0.876018 7.013162 7.769762 19 6 0 2.938082 4.697816 11.320201 20 6 0 0.107445 6.424294 8.696810 21 6 0 -0.143010 6.371714 10.074295 22 6 0 0.779591 5.803403 10.938320 23 6 0 1.975741 5.285384 10.427480 24 6 0 2.242370 5.339976 9.055136 25 6 0 1.310127 5.907378 8.199179 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175572 9.352828 1.966135 28 6 0 1.266264 9.841963 0.672079 29 6 0 0.287215 10.640514 0.103484 30 6 0 -0.829294 10.957347 0.870820 31 6 0 -0.919826 10.467436 2.162857 32 1 0 4.075947 11.809896 5.889637 33 1 0 0.773207 12.537888 3.458347 34 1 0 0.973110 7.974699 5.303980 35 1 0 -2.195470 8.928505 4.118932 36 1 0 -2.751165 7.051739 8.938623 37 1 0 -1.057099 6.792203 10.479414 38 1 0 0.584368 5.765834 12.003946 39 1 0 3.171327 4.937222 8.667594 40 1 0 1.505750 5.947134 7.133914 41 1 0 1.965754 8.735909 2.374024 42 1 0 0.400657 11.001988 -0.911400 43 1 0 -1.628460 11.578195 0.483455 44 1 0 -0.935173 11.038187 4.903916 45 1 0 -0.171147 10.053150 6.171763 46 1 0 -0.415883 6.478992 3.655735 47 1 0 -2.191669 6.465497 3.611391 48 1 0 -1.283263 7.386185 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828568 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455315 3.837414 5.507698 2.828131 0.000000 6 N 5.988017 5.140457 6.076778 3.061572 1.348124 7 N 7.641804 5.253104 5.409658 4.441862 2.188842 8 N 2.555499 5.214101 7.458250 2.799152 4.384673 9 N 9.343795 12.639384 13.277861 9.056307 10.180850 10 C 7.260722 5.786310 5.976514 4.017717 2.082138 11 C 6.583816 3.949158 5.078936 3.767635 1.345119 12 C 4.072384 2.987754 5.803288 2.416289 1.449873 13 C 4.022141 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723336 3.831102 5.624387 2.928296 5.027530 16 C 1.734084 4.173855 7.184818 2.957708 4.272340 17 C 1.716941 6.253120 9.556355 5.014539 5.939676 18 C 2.539520 6.282456 8.831710 4.117571 5.355946 19 C 8.188670 11.525877 12.374268 8.027287 9.185980 20 C 3.984497 7.575439 9.555077 4.800186 6.068948 21 C 4.696626 8.645703 10.900878 6.118338 7.059402 22 C 6.071653 9.877670 11.715104 7.006949 7.970210 23 C 6.755329 10.156843 11.316823 6.807276 8.011814 24 C 6.293538 9.271101 10.029352 5.656172 7.156353 25 C 4.977571 7.949331 9.075321 4.518680 6.132649 26 C 5.240885 2.369222 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584159 29 C 7.801992 3.615414 2.349650 4.947077 5.053620 30 C 6.869146 2.344334 3.607736 4.795158 4.628926 31 C 5.549271 1.353449 4.062862 3.679165 3.618183 32 H 8.066230 6.860420 6.598633 4.739456 3.123442 33 H 6.731424 3.329353 4.888980 4.256073 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209967 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156279 10.634272 6.078240 6.865007 37 H 4.417689 8.637357 11.406964 6.613921 7.305817 38 H 6.771035 10.732350 12.757193 8.027441 8.819009 39 H 7.120633 9.728986 9.893075 5.845987 7.486416 40 H 4.918571 7.346049 8.077805 3.670205 5.633878 41 H 6.582426 4.511668 2.585862 2.263387 3.717823 42 H 8.834451 4.505964 2.589252 5.990066 6.015979 43 H 7.292115 2.556657 4.508675 5.761253 5.358830 44 H 4.094467 2.295686 6.139029 3.359589 2.079094 45 H 3.531345 3.836740 6.740424 2.705683 2.048228 46 H 4.207431 4.672381 5.544387 2.582668 5.136409 47 H 3.481129 4.401136 6.593586 3.918720 5.940849 48 H 4.619310 3.528038 4.881540 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442485 0.000000 9 N 9.225331 11.340953 7.628539 0.000000 10 C 1.319571 1.359510 5.769023 10.034291 0.000000 11 C 2.201634 1.320710 5.661410 11.375725 2.088905 12 C 2.435627 3.602626 3.348300 10.005561 3.475080 13 C 3.281256 4.363713 2.969711 10.016210 4.256173 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853221 3.164370 10.350660 6.722713 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098372 8.074282 2.308077 7.753210 7.415455 18 C 5.303472 7.402555 1.381215 6.860018 6.611381 19 C 8.299005 10.466054 6.487998 1.157935 9.189753 20 C 5.692442 7.917686 2.466479 5.385868 6.926894 21 C 6.610005 8.854418 3.731792 4.830899 7.808909 22 C 7.331598 9.585835 4.877074 3.508269 8.429495 23 C 7.242180 9.464722 5.082445 2.596090 8.247755 24 C 6.414596 8.593464 4.250726 3.508515 7.415241 25 C 5.583794 7.777426 2.869308 4.832063 6.710164 26 C 3.967589 4.256075 4.434071 11.371725 4.565322 27 C 4.310274 4.309768 5.216405 11.584449 4.639180 28 C 5.374064 4.838999 6.564867 12.913089 5.452577 29 C 6.066468 5.297371 7.223492 13.976978 6.131348 30 C 5.828442 5.249864 6.683814 13.809039 6.074946 31 C 4.846293 4.746972 5.348140 12.568738 5.339815 32 H 2.099642 2.152052 6.401888 9.771645 1.080743 33 H 3.229944 2.150831 6.134025 12.303704 3.150048 34 H 3.215919 4.977423 1.977853 8.181079 4.339048 35 H 5.108565 6.101119 3.321217 10.943591 6.142780 36 H 6.974731 8.973159 3.350915 7.706357 8.280826 37 H 6.980369 9.174020 4.069000 5.637113 8.203849 38 H 8.165857 10.403354 5.836392 3.487675 9.236053 39 H 6.666081 8.739880 4.893266 3.488172 7.545998 40 H 5.160571 7.247195 2.520737 5.647836 6.257433 41 H 4.110042 4.392319 4.984848 10.808162 4.448945 42 H 7.002943 6.004034 8.298576 14.987227 6.939119 43 H 6.625232 5.927512 7.431458 14.701562 6.848196 44 H 3.264339 3.970949 4.034996 10.905921 4.128838 45 H 2.521806 4.196690 2.733854 9.136873 3.756414 46 H 5.583598 6.871992 2.968306 9.612866 6.585091 47 H 6.623977 7.853686 3.464484 10.531313 7.699993 48 H 6.029572 6.830816 4.169376 11.308682 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518775 1.506667 2.483359 17 C 7.216325 4.762554 4.810557 3.914175 4.677910 18 C 6.681231 4.355773 4.268530 3.669721 4.344233 19 C 10.415505 8.933365 8.936734 8.922448 9.254765 20 C 7.408751 5.334219 5.287058 4.936520 5.475378 21 C 8.397891 6.367196 6.524126 6.143332 6.765163 22 C 9.284917 7.447080 7.593972 7.342797 7.879498 23 C 9.286149 7.636805 7.628245 7.536890 7.918274 24 C 8.403518 6.804597 6.607671 6.599924 6.859338 25 C 7.418964 5.607454 5.350695 5.237018 5.548700 26 C 3.205140 2.506589 1.523979 2.531173 3.006434 27 C 3.593369 3.568862 2.536984 3.623738 3.675332 28 C 4.221540 4.698874 3.806982 4.768852 4.683666 29 C 4.521236 5.054501 4.348131 5.121317 5.137272 30 C 4.213673 4.367949 3.843129 4.414485 4.679719 31 C 3.557996 3.090515 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538033 4.810385 5.840131 34 H 4.350117 2.645669 1.931017 2.509189 3.071335 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138757 5.719087 5.868506 4.950108 5.679100 37 H 8.633189 6.514453 6.807177 6.304191 7.042457 38 H 10.123799 8.306775 8.554072 8.274225 8.860566 39 H 8.658532 7.269081 6.956824 7.080161 7.202001 40 H 6.865664 5.127010 4.638791 4.612711 4.771564 41 H 3.907219 3.820870 2.739721 3.875050 3.818978 42 H 5.344874 6.099528 5.431068 6.173096 6.106332 43 H 4.866551 5.044453 4.688199 5.085142 5.396909 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319311 6.777349 27 C 4.886683 7.252463 6.585221 10.595949 7.417492 28 C 6.136733 8.537698 7.935275 11.943188 8.798843 29 C 6.574812 8.974352 8.560526 12.967556 9.573614 30 C 5.854530 8.179449 7.946960 12.750075 9.092423 31 C 4.506643 6.814087 6.585689 11.490384 7.752085 32 H 6.803344 8.041406 7.146011 9.020391 7.254924 33 H 5.688017 7.593435 7.199364 11.312037 8.078414 34 H 2.488811 4.244435 3.228608 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734852 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863352 6.983874 42 H 7.639942 10.041094 9.638631 13.992612 10.647016 43 H 6.488369 8.720213 8.631104 13.624536 9.850648 44 H 3.342809 5.069546 4.941396 9.816880 6.063094 45 H 2.571804 3.923436 3.505991 8.053157 4.429681 46 H 2.756897 4.791142 4.174000 8.553696 5.068461 47 H 2.695053 4.494729 4.395785 9.426813 5.581139 48 H 3.437681 5.711745 5.399110 10.229146 6.520896 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086513 9.048288 7.955110 6.740181 27 C 8.738876 9.656879 9.422247 8.215532 7.123206 28 C 10.120788 11.042759 10.790441 9.565370 8.493534 29 C 10.854714 11.875763 11.752167 10.585387 9.433409 30 C 10.305482 11.423931 11.461637 10.391006 9.153368 31 C 8.942552 10.082160 10.175557 9.153897 7.886951 32 H 8.055109 8.510765 8.220227 7.432513 6.915451 33 H 9.090211 10.064955 10.129843 9.235390 8.168686 34 H 5.154725 6.041338 5.872643 4.756465 3.573454 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924835 4.245394 5.261211 5.280067 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761529 7.499742 6.508676 42 H 11.934007 12.945453 12.795728 11.609571 10.477826 43 H 11.013547 12.184052 12.307452 11.285939 10.016279 44 H 7.009730 8.170521 8.489871 7.732982 6.498102 45 H 5.365028 6.456339 6.741799 6.029338 4.846857 46 H 6.425253 7.410912 7.280185 6.125128 4.893744 47 H 6.780481 7.934144 8.075831 7.110686 5.798437 48 H 7.825595 8.926424 8.915797 7.805228 6.523416 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462895 6.244196 7.014379 7.069423 33 H 3.045275 3.540227 3.908249 3.884756 3.429492 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287356 8.326456 9.605251 10.008534 9.167160 37 H 8.326588 9.166108 10.530094 11.147942 10.474989 38 H 10.060466 10.675846 12.061966 12.863585 12.365142 39 H 8.191655 8.269835 9.571521 10.685955 10.631865 40 H 5.930664 6.197879 7.548666 8.540468 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990768 4.917897 4.969560 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347399 3.694105 4.800146 5.516439 5.289832 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967829 4.926359 0.000000 35 H 2.796749 7.125200 4.719858 3.514823 0.000000 36 H 7.805882 8.862609 8.517774 5.285141 5.201969 37 H 9.093476 8.520062 9.255177 5.683763 6.805543 38 H 11.009754 9.279363 10.905212 7.065391 8.938873 39 H 9.467439 7.467866 9.521416 5.037095 8.088460 40 H 7.143385 6.521204 7.581850 2.782694 5.628297 41 H 3.371846 5.124631 4.129524 3.185816 4.516368 42 H 3.388286 7.772681 4.646771 6.937084 6.028552 43 H 2.134559 7.862617 3.941954 6.556737 4.534208 44 H 2.799892 5.165123 2.693944 3.631329 2.579788 45 H 4.099205 4.604732 3.798467 2.526328 3.094645 46 H 4.288395 7.320204 6.177631 2.623576 3.062939 47 H 4.441999 8.546110 6.759279 3.893375 2.514761 48 H 3.111583 7.776573 5.647247 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866397 10.171773 7.449326 5.535831 42 H 11.070746 12.231026 13.937619 11.671124 9.565556 43 H 9.656042 11.097359 13.092053 11.581045 9.260709 44 H 5.955541 7.009239 8.973134 8.261379 6.070405 45 H 4.829129 5.474902 7.277791 6.601063 4.538401 46 H 5.804351 6.860893 8.438111 6.353256 4.009149 47 H 5.388518 6.968768 8.867406 7.527452 5.133008 48 H 6.710712 8.105401 9.918121 8.070714 5.680594 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506965 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522592 6.479426 6.126628 4.755405 4.377774 47 H 4.895918 6.910539 6.020039 4.915170 4.848636 48 H 3.518308 5.183452 4.621830 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901930432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000016 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3123 1667. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000002939 -0.000001211 2 9 -0.000000973 -0.000001316 -0.000000263 3 9 0.000001016 0.000002854 0.000000891 4 8 0.000000447 0.000000841 0.000000235 5 7 -0.000001948 0.000000636 0.000000924 6 7 -0.000002130 0.000001464 0.000001093 7 7 -0.000002791 0.000002129 0.000001706 8 7 0.000000589 -0.000000893 -0.000000511 9 7 0.000001289 0.000001273 0.000000158 10 6 -0.000002615 0.000002232 0.000001611 11 6 -0.000002580 0.000001193 0.000001242 12 6 -0.000001344 -0.000000231 0.000000271 13 6 -0.000000143 -0.000000038 0.000000038 14 6 0.000000539 -0.000001083 -0.000000621 15 6 0.000001839 -0.000000867 -0.000000869 16 6 0.000000534 -0.000001538 -0.000000674 17 6 0.000000158 -0.000002636 -0.000001132 18 6 0.000000477 -0.000001454 -0.000000830 19 6 0.000001126 0.000000779 -0.000000005 20 6 0.000000611 -0.000000915 -0.000000532 21 6 0.000000193 -0.000001435 -0.000000623 22 6 0.000000369 -0.000000881 -0.000000475 23 6 0.000001005 0.000000202 -0.000000188 24 6 0.000001385 0.000000748 -0.000000043 25 6 0.000001215 0.000000183 -0.000000280 26 6 -0.000000031 0.000000378 0.000000160 27 6 0.000000512 0.000001448 0.000000447 28 6 0.000000518 0.000001832 0.000000612 29 6 0.000000070 0.000001157 0.000000460 30 6 -0.000000433 0.000000090 0.000000163 31 6 -0.000000506 -0.000000245 0.000000021 32 1 -0.000002790 0.000002919 0.000001973 33 1 -0.000002607 0.000000830 0.000001006 34 1 0.000000473 0.000000552 0.000000083 35 1 0.000000111 -0.000001726 -0.000000753 36 1 0.000000032 -0.000003267 -0.000001358 37 1 -0.000000272 -0.000002264 -0.000000854 38 1 0.000000045 -0.000001273 -0.000000531 39 1 0.000001834 0.000001590 0.000000135 40 1 0.000001528 0.000000583 -0.000000181 41 1 0.000000851 0.000001999 0.000000588 42 1 0.000000113 0.000001482 0.000000579 43 1 -0.000000809 -0.000000466 0.000000038 44 1 -0.000001859 -0.000000892 0.000000130 45 1 -0.000001480 -0.000000585 0.000000163 46 1 0.000002249 -0.000000203 -0.000000705 47 1 0.000002265 -0.000001629 -0.000001296 48 1 0.000001930 -0.000000617 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001241 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 0.000000031 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 53 DE= -1.41D-11 DEPred=-4.57D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00263 0.00351 0.00420 0.00674 Eigenvalues --- 0.00740 0.00948 0.01051 0.01436 0.01654 Eigenvalues --- 0.01752 0.01809 0.01908 0.02030 0.02102 Eigenvalues --- 0.02148 0.02157 0.02190 0.02198 0.02201 Eigenvalues --- 0.02210 0.02216 0.02229 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02297 0.02402 Eigenvalues --- 0.02492 0.02733 0.03142 0.03859 0.04545 Eigenvalues --- 0.04941 0.04992 0.05184 0.05461 0.05565 Eigenvalues --- 0.05665 0.05957 0.06738 0.06958 0.07683 Eigenvalues --- 0.07848 0.08495 0.08766 0.09457 0.12742 Eigenvalues --- 0.14528 0.15633 0.15732 0.15966 0.15978 Eigenvalues --- 0.15995 0.15997 0.16001 0.16004 0.16009 Eigenvalues --- 0.16018 0.16035 0.16326 0.17321 0.17950 Eigenvalues --- 0.19107 0.20008 0.21674 0.22005 0.22135 Eigenvalues --- 0.22789 0.22961 0.23102 0.23653 0.23997 Eigenvalues --- 0.24621 0.24741 0.24850 0.24940 0.25115 Eigenvalues --- 0.25166 0.25199 0.25863 0.26252 0.27779 Eigenvalues --- 0.28258 0.29414 0.30387 0.30535 0.31129 Eigenvalues --- 0.33228 0.34000 0.34330 0.34562 0.34589 Eigenvalues --- 0.34711 0.34743 0.34962 0.35406 0.35493 Eigenvalues --- 0.35504 0.35526 0.35546 0.35586 0.35628 Eigenvalues --- 0.35743 0.35880 0.36174 0.36302 0.37761 Eigenvalues --- 0.39111 0.39699 0.39858 0.42034 0.42555 Eigenvalues --- 0.43053 0.43978 0.45817 0.45844 0.46455 Eigenvalues --- 0.46825 0.47017 0.47242 0.47452 0.47572 Eigenvalues --- 0.48073 0.49581 0.50109 0.51696 0.52300 Eigenvalues --- 0.53153 0.53542 0.54193 0.56269 0.60069 Eigenvalues --- 0.64736 0.68614 1.30240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.63047479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77685 0.22315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.852877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947831 6.665232 2 9 0 -2.011085 10.803291 2.889618 3 9 0 2.350930 9.528681 -0.056992 4 8 0 1.107014 8.410703 4.442773 5 7 0 1.133992 11.171124 5.057321 6 7 0 2.182983 10.901971 5.860199 7 7 0 2.700893 12.556633 4.412176 8 7 0 -0.483138 7.355954 6.490740 9 7 0 3.712762 4.224474 12.038971 10 6 0 3.095341 11.756938 5.438415 11 6 0 1.461343 12.153708 4.199001 12 6 0 -0.086781 10.393097 5.138054 13 6 0 -0.044954 9.172883 4.182940 14 6 0 -1.330284 8.308143 4.366303 15 6 0 -1.303734 7.079562 3.447143 16 6 0 -1.463341 7.861025 5.798933 17 6 0 -2.194668 7.256143 8.036030 18 6 0 -0.876019 7.013161 7.769760 19 6 0 2.938086 4.697827 11.320202 20 6 0 0.107445 6.424295 8.696809 21 6 0 -0.143015 6.371706 10.074293 22 6 0 0.779587 5.803399 10.938318 23 6 0 1.975743 5.285392 10.427481 24 6 0 2.242377 5.339992 9.055138 25 6 0 1.310133 5.907390 8.199180 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175569 9.352825 1.966133 28 6 0 1.266262 9.841962 0.672078 29 6 0 0.287214 10.640515 0.103484 30 6 0 -0.829293 10.957351 0.870822 31 6 0 -0.919826 10.467438 2.162858 32 1 0 4.075951 11.809882 5.889642 33 1 0 0.773216 12.537885 3.458350 34 1 0 0.973107 7.974696 5.303978 35 1 0 -2.195472 8.928508 4.118933 36 1 0 -2.751168 7.051733 8.938621 37 1 0 -1.057109 6.792186 10.479411 38 1 0 0.584361 5.765823 12.003944 39 1 0 3.171338 4.937247 8.667598 40 1 0 1.505759 5.947153 7.133916 41 1 0 1.965751 8.735905 2.374021 42 1 0 0.400655 11.001990 -0.911400 43 1 0 -1.628459 11.578200 0.483458 44 1 0 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6.253122 9.556354 5.014539 5.939677 18 C 2.539520 6.282456 8.831710 4.117570 5.355943 19 C 8.188670 11.525873 12.374266 8.027285 9.185968 20 C 3.984497 7.575437 9.555076 4.800184 6.068942 21 C 4.696626 8.645704 10.900880 6.118340 7.059402 22 C 6.071652 9.877670 11.715106 7.006950 7.970207 23 C 6.755329 10.156840 11.316821 6.807274 8.011803 24 C 6.293538 9.271096 10.029347 5.656166 7.156336 25 C 4.977572 7.949326 9.075317 4.518674 6.132633 26 C 5.240887 2.369221 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575780 4.072179 1.343947 4.036336 4.584161 29 C 7.801994 3.615414 2.349650 4.947077 5.053621 30 C 6.869147 2.344334 3.607736 4.795158 4.628927 31 C 5.549273 1.353449 4.062862 3.679165 3.618184 32 H 8.066231 6.860421 6.598639 4.739455 3.123442 33 H 6.731430 3.329355 4.888979 4.256072 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209965 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156281 10.634272 6.078241 6.865008 37 H 4.417688 8.637360 11.406968 6.613926 7.305825 38 H 6.771035 10.732351 12.757196 8.027443 8.819010 39 H 7.120634 9.728979 9.893068 5.845979 7.486394 40 H 4.918573 7.346043 8.077798 3.670194 5.633855 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834452 4.505964 2.589252 5.990066 6.015981 43 H 7.292117 2.556657 4.508675 5.761253 5.358832 44 H 4.094474 2.295685 6.139028 3.359589 2.079094 45 H 3.531349 3.836739 6.740425 2.705684 2.048228 46 H 4.207428 4.672381 5.544386 2.582668 5.136408 47 H 3.481125 4.401137 6.593586 3.918720 5.940849 48 H 4.619308 3.528038 4.881540 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481074 6.442480 0.000000 9 N 9.225314 11.340933 7.628539 0.000000 10 C 1.319571 1.359510 5.769018 10.034270 0.000000 11 C 2.201634 1.320710 5.661407 11.375710 2.088905 12 C 2.435627 3.602626 3.348298 10.005554 3.475080 13 C 3.281257 4.363713 2.969710 10.016207 4.256174 14 C 4.615487 5.856805 2.477409 10.048806 5.712248 15 C 5.708839 6.853221 3.164372 10.350665 6.722713 16 C 4.748346 6.427494 1.301726 8.885641 6.007470 17 C 6.098371 8.074283 2.308077 7.753210 7.415454 18 C 5.303467 7.402551 1.381215 6.860018 6.611377 19 C 8.298989 10.466037 6.487998 1.157935 9.189733 20 C 5.692433 7.917678 2.466479 5.385868 6.926885 21 C 6.610004 8.854417 3.731793 4.830898 7.808907 22 C 7.331593 9.585829 4.877074 3.508269 8.429489 23 C 7.242166 9.464707 5.082445 2.596090 8.247738 24 C 6.414574 8.593442 4.250726 3.508515 7.415216 25 C 5.583774 7.777406 2.869307 4.832063 6.710142 26 C 3.967591 4.256076 4.434070 11.371721 4.565324 27 C 4.310277 4.309771 5.216404 11.584446 4.639184 28 C 5.374067 4.839002 6.564866 12.913086 5.452581 29 C 6.066471 5.297375 7.223491 13.976975 6.131352 30 C 5.828444 5.249868 6.683814 13.809035 6.074949 31 C 4.846294 4.746975 5.348139 12.568734 5.339817 32 H 2.099642 2.152052 6.401881 9.771620 1.080743 33 H 3.229944 2.150831 6.134022 12.303690 3.150048 34 H 3.215917 4.977420 1.977852 8.181076 4.339045 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974730 8.973160 3.350915 7.706358 8.280825 37 H 6.980376 9.174027 4.069001 5.637113 8.203856 38 H 8.165856 10.403353 5.836393 3.487674 9.236051 39 H 6.666053 8.739850 4.893265 3.488172 7.545964 40 H 5.160543 7.247168 2.520736 5.647836 6.257403 41 H 4.110045 4.392320 4.984847 10.808160 4.448948 42 H 7.002946 6.004038 8.298575 14.987224 6.939123 43 H 6.625234 5.927516 7.431458 14.701558 6.848200 44 H 3.264338 3.970949 4.034995 10.905914 4.128838 45 H 2.521805 4.196689 2.733850 9.136866 3.756414 46 H 5.583598 6.871992 2.968309 9.612873 6.585091 47 H 6.623976 7.853687 3.464487 10.531321 7.699993 48 H 6.029573 6.830817 4.169378 11.308687 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518774 1.506667 2.483359 17 C 7.216326 4.762556 4.810558 3.914175 4.677909 18 C 6.681229 4.355772 4.268530 3.669722 4.344234 19 C 10.415491 8.933358 8.936731 8.922448 9.254770 20 C 7.408745 5.334215 5.287057 4.936520 5.475380 21 C 8.397891 6.367198 6.524128 6.143333 6.765164 22 C 9.284914 7.447080 7.593973 7.342798 7.879500 23 C 9.286137 7.636799 7.628243 7.536890 7.918278 24 C 8.403500 6.804586 6.607665 6.599924 6.859345 25 C 7.418948 5.607444 5.350690 5.237018 5.548706 26 C 3.205141 2.506589 1.523979 2.531173 3.006433 27 C 3.593370 3.568862 2.536984 3.623738 3.675332 28 C 4.221542 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137272 30 C 4.213676 4.367949 3.843129 4.414485 4.679719 31 C 3.557998 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538033 4.810386 5.840132 34 H 4.350115 2.645668 1.931016 2.509189 3.071336 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138760 5.719089 5.868507 4.950108 5.679099 37 H 8.633196 6.514460 6.807181 6.304192 7.042457 38 H 10.123799 8.306777 8.554074 8.274226 8.860567 39 H 8.658507 7.269066 6.956816 7.080161 7.202009 40 H 6.865641 5.126994 4.638782 4.612710 4.771572 41 H 3.907219 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099527 5.431068 6.173096 6.106332 43 H 4.866554 5.044453 4.688199 5.085142 5.396909 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585221 10.595947 7.417491 28 C 6.136732 8.537698 7.935275 11.943185 8.798842 29 C 6.574812 8.974353 8.560526 12.967553 9.573613 30 C 5.854531 8.179450 7.946960 12.750072 9.092423 31 C 4.506644 6.814088 6.585689 11.490381 7.752084 32 H 6.803341 8.041404 7.146005 9.020368 7.254914 33 H 5.688017 7.593438 7.199363 11.312024 8.078409 34 H 2.488811 4.244435 3.228607 7.126989 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685803 4.597539 2.150716 41 H 4.924846 7.180329 6.336995 9.863350 6.983873 42 H 7.639942 10.041095 9.638631 13.992610 10.647016 43 H 6.488369 8.720214 8.631104 13.624533 9.850647 44 H 3.342811 5.069550 4.941397 9.816873 6.063092 45 H 2.571803 3.923438 3.505989 8.053149 4.429677 46 H 2.756897 4.791141 4.174002 8.553702 5.068465 47 H 2.695053 4.494728 4.395786 9.426819 5.581142 48 H 3.437681 5.711744 5.399111 10.229151 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086514 9.048286 7.955105 6.740176 27 C 8.738878 9.656880 9.422245 8.215528 7.123201 28 C 10.120790 11.042760 10.790439 9.565366 8.493530 29 C 10.854716 11.875764 11.752165 10.585382 9.433405 30 C 10.305484 11.423931 11.461635 10.391001 9.153364 31 C 8.942553 10.082161 10.175554 9.153892 7.886947 32 H 8.055106 8.510757 8.220208 7.432484 6.915426 33 H 9.090212 10.064953 10.129833 9.235374 8.168673 34 H 5.154727 6.041339 5.872642 4.756460 3.573448 35 H 6.798245 8.069777 8.394588 7.545732 6.169670 36 H 2.924833 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129828 8.761527 7.499738 6.508672 42 H 11.934008 12.945453 12.795726 11.609566 10.477822 43 H 11.013548 12.184052 12.307449 11.285934 10.016275 44 H 7.009733 8.170521 8.489866 7.732973 6.498094 45 H 5.365030 6.456339 6.741792 6.029327 4.846845 46 H 6.425255 7.410915 7.280191 6.125136 4.893752 47 H 6.780482 7.934146 8.075837 7.110695 5.798446 48 H 7.825596 8.926426 8.915801 7.805234 6.523421 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462899 6.244200 7.014384 7.069427 33 H 3.045276 3.540227 3.908249 3.884757 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066063 36 H 7.287356 8.326456 9.605251 10.008535 9.167161 37 H 8.326593 9.166113 10.530098 11.147946 10.474993 38 H 10.060468 10.675849 12.061968 12.863587 12.365144 39 H 8.191648 8.269827 9.571514 10.685948 10.631858 40 H 5.930656 6.197871 7.548659 8.540461 8.353496 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347398 3.694104 4.800145 5.516439 5.289832 47 H 4.007579 4.730946 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967826 4.926357 0.000000 35 H 2.796749 7.125199 4.719860 3.514823 0.000000 36 H 7.805883 8.862607 8.517777 5.285141 5.201969 37 H 9.093480 8.520068 9.255185 5.683768 6.805544 38 H 11.009756 9.279360 10.905213 7.065394 8.938873 39 H 9.467432 7.467829 9.521394 5.037088 8.088459 40 H 7.143378 6.521172 7.581831 2.782682 5.628296 41 H 3.371846 5.124634 4.129524 3.185817 4.516368 42 H 3.388286 7.772687 4.646772 6.937084 6.028553 43 H 2.134559 7.862620 3.941957 6.556737 4.534209 44 H 2.799890 5.165123 2.693945 3.631328 2.579788 45 H 4.099204 4.604731 3.798467 2.526327 3.094643 46 H 4.288394 7.320203 6.177631 2.623577 3.062939 47 H 4.441999 8.546110 6.759280 3.893376 2.514761 48 H 3.111582 7.776575 5.647248 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866401 10.171776 7.449319 5.535822 42 H 11.070747 12.231030 13.937622 11.671117 9.565550 43 H 9.656043 11.097362 13.092055 11.581039 9.260703 44 H 5.955545 7.009247 8.973137 8.261366 6.070392 45 H 4.829131 5.474909 7.277793 6.601048 4.538385 46 H 5.804350 6.860893 8.438114 6.353266 4.009159 47 H 5.388515 6.968765 8.867407 7.527464 5.133021 48 H 6.710710 8.105401 9.918123 8.070721 5.680601 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479425 6.126628 4.755405 4.377774 47 H 4.895918 6.910539 6.020039 4.915171 4.848635 48 H 3.518308 5.183452 4.621830 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903650961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000000 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 -0.000002890 -0.000001179 2 9 -0.000000996 -0.000001326 -0.000000277 3 9 0.000001009 0.000002876 0.000000915 4 8 0.000000446 0.000000876 0.000000232 5 7 -0.000001963 0.000000591 0.000001074 6 7 -0.000002168 0.000001462 0.000000956 7 7 -0.000002725 0.000002205 0.000001786 8 7 0.000000554 -0.000000910 -0.000000466 9 7 0.000001270 0.000001215 0.000000145 10 6 -0.000002639 0.000002247 0.000001619 11 6 -0.000002584 0.000001071 0.000001167 12 6 -0.000001278 -0.000000169 0.000000290 13 6 -0.000000129 -0.000000045 0.000000046 14 6 0.000000522 -0.000001101 -0.000000667 15 6 0.000001830 -0.000000864 -0.000000862 16 6 0.000000580 -0.000001627 -0.000000638 17 6 0.000000140 -0.000002599 -0.000001066 18 6 0.000000498 -0.000001426 -0.000001004 19 6 0.000001103 0.000000847 -0.000000030 20 6 0.000000607 -0.000000908 -0.000000495 21 6 0.000000204 -0.000001368 -0.000000599 22 6 0.000000452 -0.000000859 -0.000000476 23 6 0.000001001 0.000000177 -0.000000154 24 6 0.000001340 0.000000687 -0.000000029 25 6 0.000001229 0.000000129 -0.000000302 26 6 -0.000000015 0.000000389 0.000000177 27 6 0.000000546 0.000001461 0.000000429 28 6 0.000000510 0.000001839 0.000000571 29 6 0.000000068 0.000001147 0.000000483 30 6 -0.000000423 0.000000069 0.000000135 31 6 -0.000000531 -0.000000227 -0.000000010 32 1 -0.000002794 0.000002929 0.000001973 33 1 -0.000002626 0.000000842 0.000000974 34 1 0.000000489 0.000000534 0.000000106 35 1 0.000000105 -0.000001730 -0.000000754 36 1 0.000000036 -0.000003266 -0.000001351 37 1 -0.000000250 -0.000002211 -0.000000852 38 1 0.000000060 -0.000001233 -0.000000531 39 1 0.000001803 0.000001537 0.000000124 40 1 0.000001498 0.000000547 -0.000000186 41 1 0.000000859 0.000002011 0.000000604 42 1 0.000000111 0.000001475 0.000000583 43 1 -0.000000818 -0.000000481 0.000000036 44 1 -0.000001870 -0.000000908 0.000000131 45 1 -0.000001482 -0.000000574 0.000000167 46 1 0.000002256 -0.000000202 -0.000000700 47 1 0.000002268 -0.000001624 -0.000001293 48 1 0.000001932 -0.000000615 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000064 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 27 54 DE= 4.18D-11 DEPred=-4.85D-12 R=-8.62D+00 Trust test=-8.62D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00166 0.00258 0.00363 0.00652 Eigenvalues --- 0.00732 0.00970 0.01108 0.01413 0.01655 Eigenvalues --- 0.01779 0.01834 0.01910 0.02029 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02197 0.02202 Eigenvalues --- 0.02210 0.02214 0.02228 0.02234 0.02248 Eigenvalues --- 0.02261 0.02269 0.02284 0.02293 0.02411 Eigenvalues --- 0.02491 0.02780 0.03151 0.03835 0.04540 Eigenvalues --- 0.04882 0.04948 0.05164 0.05497 0.05571 Eigenvalues --- 0.05667 0.05955 0.06732 0.06969 0.07305 Eigenvalues --- 0.07809 0.08495 0.08737 0.09443 0.12710 Eigenvalues --- 0.14481 0.15635 0.15765 0.15964 0.15980 Eigenvalues --- 0.15993 0.15997 0.16001 0.16004 0.16009 Eigenvalues --- 0.16019 0.16030 0.16343 0.17289 0.17961 Eigenvalues --- 0.19122 0.19942 0.21719 0.22007 0.22044 Eigenvalues --- 0.22696 0.22954 0.23058 0.23646 0.23994 Eigenvalues --- 0.24628 0.24723 0.24881 0.24934 0.25113 Eigenvalues --- 0.25158 0.25212 0.25899 0.26272 0.27572 Eigenvalues --- 0.28160 0.29425 0.30452 0.30531 0.31032 Eigenvalues --- 0.33266 0.33974 0.34395 0.34567 0.34610 Eigenvalues --- 0.34709 0.34734 0.34944 0.35406 0.35493 Eigenvalues --- 0.35502 0.35512 0.35544 0.35584 0.35631 Eigenvalues --- 0.35753 0.35889 0.36178 0.36302 0.37324 Eigenvalues --- 0.39023 0.39521 0.39874 0.42020 0.42561 Eigenvalues --- 0.43030 0.43975 0.45806 0.45836 0.46495 Eigenvalues --- 0.46837 0.46994 0.47136 0.47461 0.47591 Eigenvalues --- 0.48067 0.49463 0.50061 0.50999 0.52716 Eigenvalues --- 0.53049 0.53511 0.54285 0.56188 0.60064 Eigenvalues --- 0.64666 0.68520 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.14630214D-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: 0.32886 0.67114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 -0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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=-9.078975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947828 6.665231 2 9 0 -2.011086 10.803290 2.889617 3 9 0 2.350933 9.528685 -0.056991 4 8 0 1.107015 8.410704 4.442774 5 7 0 1.133990 11.171125 5.057322 6 7 0 2.182981 10.901973 5.860199 7 7 0 2.700890 12.556636 4.412177 8 7 0 -0.483137 7.355954 6.490740 9 7 0 3.712760 4.224470 12.038971 10 6 0 3.095339 11.756941 5.438415 11 6 0 1.461341 12.153711 4.199002 12 6 0 -0.086783 10.393098 5.138054 13 6 0 -0.044954 9.172883 4.182940 14 6 0 -1.330283 8.308142 4.366303 15 6 0 -1.303732 7.079561 3.447143 16 6 0 -1.463340 7.861024 5.798932 17 6 0 -2.194667 7.256141 8.036030 18 6 0 -0.876019 7.013160 7.769760 19 6 0 2.938085 4.697825 11.320202 20 6 0 0.107446 6.424295 8.696809 21 6 0 -0.143010 6.371715 10.074294 22 6 0 0.779592 5.803407 10.938319 23 6 0 1.975743 5.285390 10.427481 24 6 0 2.242372 5.339981 9.055137 25 6 0 1.310129 5.907380 8.199178 26 6 0 0.061343 9.664371 2.744311 27 6 0 1.175571 9.352827 1.966134 28 6 0 1.266263 9.841964 0.672079 29 6 0 0.287214 10.640516 0.103484 30 6 0 -0.829294 10.957350 0.870821 31 6 0 -0.919826 10.467438 2.162858 32 1 0 4.075949 11.809884 5.889642 33 1 0 0.773213 12.537887 3.458351 34 1 0 0.973108 7.974697 5.303978 35 1 0 -2.195471 8.928507 4.118932 36 1 0 -2.751167 7.051730 8.938620 37 1 0 -1.057100 6.792203 10.479412 38 1 0 0.584369 5.765839 12.003946 39 1 0 3.171330 4.937229 8.667595 40 1 0 1.505752 5.947136 7.133914 41 1 0 1.965752 8.735908 2.374022 42 1 0 0.400656 11.001991 -0.911400 43 1 0 -1.628460 11.578198 0.483456 44 1 0 -0.935171 11.038187 4.903915 45 1 0 -0.171149 10.053148 6.171763 46 1 0 -0.415887 6.478992 3.655731 47 1 0 -2.191673 6.465498 3.611389 48 1 0 -1.283267 7.386187 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828571 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455319 3.837415 5.507699 2.828130 0.000000 6 N 5.988019 5.140458 6.076780 3.061571 1.348124 7 N 7.641808 5.253107 5.409659 4.441861 2.188842 8 N 2.555500 5.214100 7.458250 2.799151 4.384669 9 N 9.343795 12.639382 13.277860 9.056306 10.180840 10 C 7.260724 5.786312 5.976517 4.017715 2.082138 11 C 6.583820 3.949161 5.078937 3.767634 1.345119 12 C 4.072389 2.987754 5.803288 2.416289 1.449873 13 C 4.022143 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723334 3.831101 5.624387 2.928296 5.027530 16 C 1.734084 4.173856 7.184818 2.957708 4.272339 17 C 1.716941 6.253122 9.556354 5.014539 5.939677 18 C 2.539520 6.282456 8.831710 4.117570 5.355943 19 C 8.188670 11.525874 12.374267 8.027286 9.185971 20 C 3.984497 7.575438 9.555076 4.800185 6.068942 21 C 4.696626 8.645701 10.900878 6.118337 7.059396 22 C 6.071653 9.877668 11.715103 7.006947 7.970203 23 C 6.755329 10.156841 11.316822 6.807275 8.011806 24 C 6.293538 9.271099 10.029351 5.656170 7.156345 25 C 4.977571 7.949330 9.075321 4.518679 6.132642 26 C 5.240887 2.369222 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650668 3.586555 28 C 7.575781 4.072179 1.343947 4.036336 4.584160 29 C 7.801994 3.615414 2.349650 4.947077 5.053621 30 C 6.869148 2.344334 3.607736 4.795158 4.628928 31 C 5.549273 1.353449 4.062862 3.679165 3.618185 32 H 8.066231 6.860422 6.598636 4.739454 3.123442 33 H 6.731430 3.329356 4.888980 4.256073 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209965 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156281 10.634272 6.078240 6.865009 37 H 4.417689 8.637355 11.406963 6.613920 7.305813 38 H 6.771035 10.732348 12.757192 8.027440 8.819002 39 H 7.120633 9.728985 9.893074 5.845985 7.486408 40 H 4.918572 7.346049 8.077805 3.670203 5.633871 41 H 6.582426 4.511668 2.585862 2.263387 3.717823 42 H 8.834453 4.505964 2.589252 5.990066 6.015981 43 H 7.292117 2.556657 4.508675 5.761253 5.358832 44 H 4.094474 2.295685 6.139028 3.359589 2.079094 45 H 3.531348 3.836739 6.740425 2.705684 2.048228 46 H 4.207428 4.672381 5.544386 2.582668 5.136408 47 H 3.481125 4.401136 6.593586 3.918720 5.940849 48 H 4.619308 3.528037 4.881541 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442480 0.000000 9 N 9.225317 11.340937 7.628539 0.000000 10 C 1.319571 1.359510 5.769017 10.034274 0.000000 11 C 2.201634 1.320710 5.661407 11.375714 2.088905 12 C 2.435627 3.602626 3.348298 10.005556 3.475080 13 C 3.281256 4.363713 2.969710 10.016208 4.256173 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708838 6.853221 3.164372 10.350664 6.722713 16 C 4.748345 6.427494 1.301726 8.885641 6.007470 17 C 6.098371 8.074283 2.308077 7.753210 7.415454 18 C 5.303467 7.402551 1.381215 6.860018 6.611376 19 C 8.298992 10.466040 6.487998 1.157935 9.189737 20 C 5.692434 7.917679 2.466479 5.385867 6.926886 21 C 6.609997 8.854410 3.731792 4.830899 7.808900 22 C 7.331588 9.585824 4.877074 3.508269 8.429483 23 C 7.242169 9.464710 5.082445 2.596090 8.247741 24 C 6.414585 8.593452 4.250727 3.508515 7.415227 25 C 5.583785 7.777416 2.869308 4.832063 6.710153 26 C 3.967590 4.256076 4.434070 11.371723 4.565323 27 C 4.310275 4.309770 5.216404 11.584447 4.639182 28 C 5.374066 4.839001 6.564866 12.913088 5.452579 29 C 6.066470 5.297375 7.223491 13.976976 6.131351 30 C 5.828444 5.249868 6.683814 13.809037 6.074949 31 C 4.846294 4.746975 5.348139 12.568735 5.339817 32 H 2.099642 2.152052 6.401881 9.771625 1.080743 33 H 3.229944 2.150831 6.134023 12.303694 3.150048 34 H 3.215916 4.977420 1.977851 8.181077 4.339044 35 H 5.108564 6.101120 3.321217 10.943591 6.142780 36 H 6.974731 8.973161 3.350915 7.706357 8.280826 37 H 6.980363 9.174014 4.068999 5.637113 8.203842 38 H 8.165847 10.403343 5.836392 3.487674 9.236041 39 H 6.666069 8.739867 4.893267 3.488172 7.545983 40 H 5.160561 7.247186 2.520738 5.647836 6.257422 41 H 4.110043 4.392319 4.984847 10.808161 4.448945 42 H 7.002945 6.004037 8.298575 14.987225 6.939122 43 H 6.625234 5.927517 7.431458 14.701560 6.848200 44 H 3.264339 3.970949 4.034996 10.905917 4.128838 45 H 2.521806 4.196690 2.733851 9.136869 3.756414 46 H 5.583596 6.871991 2.968309 9.612872 6.585090 47 H 6.623975 7.853686 3.464487 10.531319 7.699992 48 H 6.029572 6.830817 4.169378 11.308687 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518775 1.506668 2.483359 17 C 7.216326 4.762556 4.810558 3.914175 4.677909 18 C 6.681229 4.355772 4.268530 3.669722 4.344234 19 C 10.415494 8.933360 8.936732 8.922448 9.254769 20 C 7.408745 5.334216 5.287057 4.936520 5.475380 21 C 8.397885 6.367193 6.524125 6.143332 6.765165 22 C 9.284909 7.447076 7.593971 7.342797 7.879501 23 C 9.286139 7.636801 7.628244 7.536890 7.918278 24 C 8.403509 6.804593 6.607669 6.599925 6.859343 25 C 7.418957 5.607451 5.350694 5.237019 5.548704 26 C 3.205141 2.506589 1.523979 2.531173 3.006433 27 C 3.593370 3.568862 2.536984 3.623738 3.675332 28 C 4.221541 4.698874 3.806982 4.768853 4.683666 29 C 4.521238 5.054501 4.348131 5.121317 5.137272 30 C 4.213676 4.367949 3.843129 4.414485 4.679719 31 C 3.557998 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618920 7.568535 33 H 1.081515 2.856767 3.538033 4.810386 5.840133 34 H 4.350115 2.645669 1.931017 2.509189 3.071336 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138760 5.719090 5.868507 4.950108 5.679099 37 H 8.633184 6.514451 6.807175 6.304190 7.042458 38 H 10.123791 8.306771 8.554071 8.274225 8.860568 39 H 8.658522 7.269077 6.956823 7.080162 7.202006 40 H 6.865657 5.127007 4.638790 4.612712 4.771568 41 H 3.907219 3.820870 2.739721 3.875050 3.818978 42 H 5.344877 6.099527 5.431068 6.173096 6.106331 43 H 4.866555 5.044453 4.688199 5.085142 5.396908 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758706 10.319309 6.777348 27 C 4.886683 7.252464 6.585221 10.595947 7.417491 28 C 6.136733 8.537698 7.935274 11.943186 8.798842 29 C 6.574812 8.974353 8.560526 12.967554 9.573613 30 C 5.854531 8.179450 7.946960 12.750073 9.092423 31 C 4.506644 6.814088 6.585689 11.490382 7.752084 32 H 6.803341 8.041404 7.146005 9.020372 7.254914 33 H 5.688018 7.593438 7.199363 11.312027 8.078410 34 H 2.488811 4.244435 3.228607 7.126990 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336995 9.863351 6.983873 42 H 7.639942 10.041095 9.638631 13.992610 10.647016 43 H 6.488369 8.720214 8.631104 13.624534 9.850647 44 H 3.342811 5.069551 4.941397 9.816876 6.063093 45 H 2.571803 3.923438 3.505989 8.053152 4.429678 46 H 2.756897 4.791141 4.174002 8.553701 5.068465 47 H 2.695052 4.494727 4.395786 9.426818 5.581142 48 H 3.437681 5.711744 5.399111 10.229151 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086512 9.048287 7.955109 6.740180 27 C 8.738875 9.656878 9.422245 8.215531 7.123205 28 C 10.120787 11.042757 10.790440 9.565370 8.493533 29 C 10.854713 11.875762 11.752166 10.585386 9.433408 30 C 10.305481 11.423929 11.461636 10.391005 9.153368 31 C 8.942550 10.082159 10.175555 9.153896 7.886951 32 H 8.055098 8.510751 8.220211 7.432496 6.915437 33 H 9.090206 10.064949 10.129835 9.235382 8.168681 34 H 5.154724 6.041337 5.872642 4.756464 3.573453 35 H 6.798243 8.069776 8.394588 7.545733 6.169672 36 H 2.924835 4.245394 5.261211 5.280066 4.283741 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129826 8.761527 7.499741 6.508675 42 H 11.934006 12.945451 12.795727 11.609570 10.477826 43 H 11.013546 12.184050 12.307450 11.285938 10.016279 44 H 7.009729 8.170518 8.489868 7.732979 6.498100 45 H 5.365025 6.456336 6.741795 6.029334 4.846854 46 H 6.425256 7.410916 7.280190 6.125134 4.893749 47 H 6.780484 7.934147 8.075835 7.110692 5.798441 48 H 7.825596 8.926427 8.915801 7.805233 6.523420 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462896 6.244198 7.014382 7.069426 33 H 3.045276 3.540227 3.908249 3.884758 3.429495 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066063 36 H 7.287357 8.326457 9.605252 10.008535 9.167161 37 H 8.326587 9.166107 10.530093 11.147941 10.474988 38 H 10.060464 10.675845 12.061964 12.863583 12.365140 39 H 8.191654 8.269834 9.571520 10.685954 10.631864 40 H 5.930663 6.197879 7.548666 8.540468 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990767 4.917896 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347398 3.694104 4.800145 5.516438 5.289831 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178192 3.938667 4.280925 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967825 4.926358 0.000000 35 H 2.796749 7.125199 4.719861 3.514823 0.000000 36 H 7.805884 8.862608 8.517777 5.285141 5.201969 37 H 9.093474 8.520053 9.255174 5.683762 6.805541 38 H 11.009752 9.279349 10.905205 7.065390 8.938871 39 H 9.467438 7.467848 9.521408 5.037094 8.088460 40 H 7.143385 6.521192 7.581845 2.782693 5.628298 41 H 3.371846 5.124631 4.129524 3.185816 4.516369 42 H 3.388286 7.772685 4.646773 6.937084 6.028553 43 H 2.134559 7.862620 3.941958 6.556737 4.534209 44 H 2.799890 5.165123 2.693944 3.631329 2.579788 45 H 4.099204 4.604732 3.798467 2.526328 3.094643 46 H 4.288394 7.320202 6.177631 2.623577 3.062939 47 H 4.441999 8.546109 6.759281 3.893376 2.514761 48 H 3.111582 7.776573 5.647249 3.725138 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866396 10.171772 7.449325 5.535830 42 H 11.070747 12.231025 13.937618 11.671123 9.565556 43 H 9.656044 11.097357 13.092051 11.581044 9.260709 44 H 5.955546 7.009238 8.973132 8.261376 6.070403 45 H 4.829131 5.474899 7.277787 6.601059 4.538399 46 H 5.804350 6.860895 8.438115 6.353262 4.009155 47 H 5.388515 6.968769 8.867409 7.527458 5.133014 48 H 6.710710 8.105402 9.918124 8.070720 5.680599 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966878 4.506963 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479424 6.126627 4.755405 4.377774 47 H 4.895918 6.910539 6.020039 4.915171 4.848635 48 H 3.518309 5.183452 4.621829 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902969365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000006 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2100 289. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000002924 -0.000001232 2 9 -0.000000982 -0.000001311 -0.000000272 3 9 0.000001012 0.000002858 0.000000888 4 8 0.000000416 0.000000847 0.000000239 5 7 -0.000002009 0.000000805 0.000000823 6 7 -0.000002020 0.000001354 0.000001197 7 7 -0.000002989 0.000002122 0.000001687 8 7 0.000000568 -0.000000892 -0.000000561 9 7 0.000001278 0.000001268 0.000000145 10 6 -0.000002574 0.000002244 0.000001637 11 6 -0.000002493 0.000001215 0.000001122 12 6 -0.000001433 -0.000000279 0.000000287 13 6 -0.000000095 -0.000000011 0.000000011 14 6 0.000000537 -0.000001108 -0.000000580 15 6 0.000001832 -0.000000875 -0.000000869 16 6 0.000000382 -0.000001490 -0.000000811 17 6 0.000000187 -0.000002611 -0.000001118 18 6 0.000000445 -0.000001536 -0.000000641 19 6 0.000001252 0.000000714 0.000000112 20 6 0.000000624 -0.000000913 -0.000000554 21 6 0.000000201 -0.000001446 -0.000000668 22 6 0.000000266 -0.000000850 -0.000000446 23 6 0.000000931 0.000000236 -0.000000227 24 6 0.000001394 0.000000777 -0.000000170 25 6 0.000001185 0.000000209 -0.000000247 26 6 -0.000000005 0.000000393 0.000000151 27 6 0.000000465 0.000001457 0.000000482 28 6 0.000000538 0.000001813 0.000000605 29 6 0.000000064 0.000001171 0.000000454 30 6 -0.000000448 0.000000097 0.000000169 31 6 -0.000000462 -0.000000289 0.000000023 32 1 -0.000002793 0.000002918 0.000001982 33 1 -0.000002541 0.000000782 0.000001080 34 1 0.000000511 0.000000552 0.000000082 35 1 0.000000124 -0.000001751 -0.000000738 36 1 0.000000040 -0.000003269 -0.000001351 37 1 -0.000000272 -0.000002274 -0.000000848 38 1 0.000000052 -0.000001292 -0.000000526 39 1 0.000001857 0.000001586 0.000000144 40 1 0.000001540 0.000000589 -0.000000184 41 1 0.000000845 0.000002006 0.000000586 42 1 0.000000114 0.000001482 0.000000573 43 1 -0.000000815 -0.000000464 0.000000032 44 1 -0.000001826 -0.000000908 0.000000153 45 1 -0.000001465 -0.000000558 0.000000178 46 1 0.000002240 -0.000000199 -0.000000712 47 1 0.000002275 -0.000001624 -0.000001301 48 1 0.000001933 -0.000000623 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001241 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 0.000000037 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 27 55 DE= -4.68D-11 DEPred=-9.08D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00265 0.00349 0.00470 0.00670 Eigenvalues --- 0.00741 0.00937 0.01073 0.01451 0.01654 Eigenvalues --- 0.01757 0.01810 0.01910 0.02032 0.02102 Eigenvalues --- 0.02149 0.02157 0.02190 0.02197 0.02202 Eigenvalues --- 0.02210 0.02217 0.02229 0.02234 0.02246 Eigenvalues --- 0.02265 0.02269 0.02292 0.02295 0.02403 Eigenvalues --- 0.02492 0.02757 0.03146 0.03848 0.04545 Eigenvalues --- 0.04957 0.05010 0.05196 0.05478 0.05570 Eigenvalues --- 0.05666 0.05956 0.06736 0.06953 0.07788 Eigenvalues --- 0.07826 0.08478 0.08751 0.09449 0.12755 Eigenvalues --- 0.14551 0.15667 0.15716 0.15963 0.15983 Eigenvalues --- 0.15991 0.15996 0.16001 0.16005 0.16009 Eigenvalues --- 0.16021 0.16042 0.16334 0.17248 0.17961 Eigenvalues --- 0.19138 0.20123 0.21734 0.22002 0.22174 Eigenvalues --- 0.22746 0.22964 0.23082 0.23660 0.23986 Eigenvalues --- 0.24591 0.24639 0.24869 0.24913 0.24966 Eigenvalues --- 0.25133 0.25207 0.25882 0.26262 0.27707 Eigenvalues --- 0.28032 0.29396 0.30402 0.30613 0.30991 Eigenvalues --- 0.33243 0.34040 0.34396 0.34568 0.34602 Eigenvalues --- 0.34709 0.34739 0.34960 0.35408 0.35493 Eigenvalues --- 0.35505 0.35526 0.35546 0.35591 0.35639 Eigenvalues --- 0.35714 0.35895 0.36186 0.36345 0.37843 Eigenvalues --- 0.39026 0.39581 0.39985 0.41976 0.42555 Eigenvalues --- 0.43032 0.43978 0.45818 0.45830 0.46447 Eigenvalues --- 0.46846 0.47040 0.47175 0.47489 0.47621 Eigenvalues --- 0.48074 0.49520 0.50103 0.51823 0.52569 Eigenvalues --- 0.53111 0.53516 0.54211 0.56250 0.60042 Eigenvalues --- 0.64729 0.68596 1.30311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.79777912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42390016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 -0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 -0.00001 -0.00001 1.23791 D6 -0.88181 -0.00000 0.00000 -0.00001 -0.00001 -0.88182 D7 -2.98004 0.00000 0.00000 -0.00001 -0.00001 -2.98005 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 0.00000 0.00000 -0.00741 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-0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000027 0.000004 NO Predicted change in Energy=-1.399583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947813 6.665226 2 9 0 -2.011082 10.803300 2.889624 3 9 0 2.350920 9.528674 -0.056999 4 8 0 1.107009 8.410694 4.442768 5 7 0 1.134004 11.171113 5.057321 6 7 0 2.182993 10.901954 5.860200 7 7 0 2.700914 12.556614 4.412178 8 7 0 -0.483140 7.355959 6.490741 9 7 0 3.712771 4.224503 12.038979 10 6 0 3.095356 11.756916 5.438418 11 6 0 1.461362 12.153695 4.199001 12 6 0 -0.086774 10.393094 5.138054 13 6 0 -0.044956 9.172880 4.182939 14 6 0 -1.330290 8.308147 4.366304 15 6 0 -1.303750 7.079569 3.447140 16 6 0 -1.463344 7.861024 5.798932 17 6 0 -2.194675 7.256126 8.036025 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938093 4.697851 11.320208 20 6 0 0.107444 6.424297 8.696809 21 6 0 -0.143031 6.371680 10.074289 22 6 0 0.779574 5.803380 10.938316 23 6 0 1.975748 5.285408 10.427485 24 6 0 2.242396 5.340037 9.055146 25 6 0 1.310149 5.907428 8.199186 26 6 0 0.061339 9.664370 2.744310 27 6 0 1.175563 9.352821 1.966129 28 6 0 1.266255 9.841959 0.672074 29 6 0 0.287209 10.640518 0.103484 30 6 0 -0.829295 10.957357 0.870825 31 6 0 -0.919826 10.467443 2.162861 32 1 0 4.075965 11.809854 5.889646 33 1 0 0.773238 12.537876 3.458349 34 1 0 0.973104 7.974691 5.303974 35 1 0 -2.195475 8.928518 4.118938 36 1 0 -2.751177 7.051709 8.938612 37 1 0 -1.057139 6.792132 10.479403 38 1 0 0.584336 5.765782 12.003939 39 1 0 3.171371 4.937319 8.667610 40 1 0 1.505788 5.947212 7.133925 41 1 0 1.965742 8.735895 2.374013 42 1 0 0.400650 11.001994 -0.911400 43 1 0 -1.628458 11.578212 0.483464 44 1 0 -0.935158 11.038190 4.903917 45 1 0 -0.171141 10.053144 6.171763 46 1 0 -0.415908 6.478993 3.655723 47 1 0 -2.191694 6.465511 3.611387 48 1 0 -1.283288 7.386198 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455336 3.837417 5.507700 2.828130 0.000000 6 N 5.988033 5.140459 6.076787 3.061573 1.348124 7 N 7.641826 5.253112 5.409663 4.441860 2.188842 8 N 2.555499 5.214098 7.458250 2.799149 4.384660 9 N 9.343796 12.639374 13.277859 9.056302 10.180813 10 C 7.260739 5.786315 5.976525 4.017717 2.082138 11 C 6.583839 3.949165 5.078936 3.767632 1.345119 12 C 4.072406 2.987753 5.803288 2.416289 1.449873 13 C 4.022150 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723323 3.831099 5.624386 2.928297 5.027530 16 C 1.734084 4.173857 7.184818 2.957708 4.272340 17 C 1.716941 6.253127 9.556356 5.014542 5.939688 18 C 2.539520 6.282457 8.831711 4.117571 5.355943 19 C 8.188671 11.525867 12.374267 8.027282 9.185946 20 C 3.984498 7.575435 9.555077 4.800184 6.068933 21 C 4.696625 8.645709 10.900890 6.118350 7.059415 22 C 6.071652 9.877673 11.715114 7.006957 7.970212 23 C 6.755330 10.156835 11.316822 6.807272 8.011785 24 C 6.293540 9.271083 10.029339 5.656153 7.156296 25 C 4.977574 7.949314 9.075308 4.518659 6.132595 26 C 5.240892 2.369221 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584161 29 C 7.801997 3.615414 2.349650 4.947077 5.053622 30 C 6.869153 2.344334 3.607736 4.795158 4.628929 31 C 5.549280 1.353449 4.062862 3.679165 3.618186 32 H 8.066245 6.860425 6.598648 4.739457 3.123442 33 H 6.731450 3.329361 4.888972 4.256068 2.134223 34 H 4.164956 4.768174 5.749198 0.974528 3.209959 35 H 2.834520 2.249450 6.202286 3.358482 4.122527 36 H 2.452788 7.156287 10.634273 6.078244 6.865023 37 H 4.417687 8.637374 11.406985 6.613944 7.305858 38 H 6.771034 10.732359 12.757209 8.027456 8.819026 39 H 7.120636 9.728961 9.893052 5.845957 7.486336 40 H 4.918576 7.346024 8.077779 3.670163 5.633795 41 H 6.582428 4.511668 2.585862 2.263388 3.717824 42 H 8.834456 4.505964 2.589252 5.990066 6.015982 43 H 7.292123 2.556657 4.508675 5.761253 5.358834 44 H 4.094495 2.295684 6.139026 3.359589 2.079095 45 H 3.531367 3.836737 6.740425 2.705685 2.048228 46 H 4.207417 4.672379 5.544384 2.582670 5.136409 47 H 3.481107 4.401134 6.593586 3.918721 5.940849 48 H 4.619298 3.528033 4.881541 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481062 6.442471 0.000000 9 N 9.225284 11.340899 7.628540 0.000000 10 C 1.319571 1.359510 5.769007 10.034234 0.000000 11 C 2.201634 1.320710 5.661399 11.375684 2.088905 12 C 2.435626 3.602626 3.348292 10.005540 3.475080 13 C 3.281258 4.363714 2.969707 10.016202 4.256175 14 C 4.615486 5.856806 2.477410 10.048808 5.712248 15 C 5.708840 6.853222 3.164380 10.350680 6.722715 16 C 4.748345 6.427495 1.301726 8.885642 6.007470 17 C 6.098380 8.074294 2.308076 7.753211 7.415463 18 C 5.303464 7.402549 1.381215 6.860019 6.611373 19 C 8.298961 10.466006 6.487999 1.157935 9.189701 20 C 5.692421 7.917667 2.466479 5.385868 6.926872 21 C 6.610015 8.854429 3.731795 4.830898 7.808919 22 C 7.331596 9.585833 4.877076 3.508269 8.429491 23 C 7.242142 9.464682 5.082446 2.596090 8.247710 24 C 6.414524 8.593391 4.250725 3.508515 7.415160 25 C 5.583726 7.777360 2.869305 4.832063 6.710091 26 C 3.967594 4.256079 4.434069 11.371718 4.565329 27 C 4.310281 4.309773 5.216404 11.584445 4.639189 28 C 5.374072 4.839005 6.564866 12.913085 5.452587 29 C 6.066476 5.297380 7.223491 13.976972 6.131358 30 C 5.828448 5.249874 6.683813 13.809031 6.074955 31 C 4.846298 4.746980 5.348138 12.568729 5.339822 32 H 2.099642 2.152052 6.401870 9.771579 1.080743 33 H 3.229944 2.150831 6.134016 12.303667 3.150048 34 H 3.215911 4.977413 1.977850 8.181074 4.339039 35 H 5.108563 6.101122 3.321216 10.943590 6.142781 36 H 6.974742 8.973175 3.350915 7.706360 8.280838 37 H 6.980410 9.174063 4.069005 5.637112 8.203891 38 H 8.165873 10.403371 5.836395 3.487674 9.236069 39 H 6.665981 8.739775 4.893263 3.488173 7.545884 40 H 5.160469 7.247097 2.520732 5.647836 6.257326 41 H 4.110049 4.392321 4.984847 10.808160 4.448952 42 H 7.002951 6.004043 8.298575 14.987222 6.939130 43 H 6.625238 5.927523 7.431457 14.701554 6.848206 44 H 3.264338 3.970949 4.034991 10.905901 4.128838 45 H 2.521804 4.196689 2.733842 9.136851 3.756413 46 H 5.583600 6.871992 2.968320 9.612892 6.585093 47 H 6.623977 7.853688 3.464497 10.531340 7.699994 48 H 6.029575 6.830819 4.169385 11.308702 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956871 2.518775 1.506668 2.483359 17 C 7.216338 4.762567 4.810563 3.914174 4.677904 18 C 6.681228 4.355773 4.268531 3.669723 4.344237 19 C 10.415467 8.933345 8.936727 8.922450 9.254784 20 C 7.408736 5.334211 5.287056 4.936521 5.475388 21 C 8.397904 6.367209 6.524136 6.143337 6.765167 22 C 9.284919 7.447085 7.593979 7.342801 7.879506 23 C 9.286117 7.636788 7.628239 7.536892 7.918291 24 C 8.403457 6.804560 6.607652 6.599924 6.859362 25 C 7.418908 5.607417 5.350676 5.237018 5.548723 26 C 3.205142 2.506589 1.523979 2.531173 3.006432 27 C 3.593369 3.568862 2.536984 3.623738 3.675331 28 C 4.221541 4.698873 3.806981 4.768853 4.683664 29 C 4.521239 5.054501 4.348131 5.121317 5.137270 30 C 4.213679 4.367948 3.843129 4.414486 4.679717 31 C 3.558001 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181551 6.618921 7.568538 33 H 1.081515 2.856767 3.538031 4.810386 5.840130 34 H 4.350108 2.645665 1.931016 2.509191 3.071342 35 H 4.876540 2.762281 2.165304 1.092975 2.159884 36 H 8.138775 5.719103 5.868512 4.950107 5.679092 37 H 8.633230 6.514488 6.807198 6.304197 7.042455 38 H 10.123817 8.306791 8.554085 8.274230 8.860570 39 H 8.658445 7.269027 6.956796 7.080160 7.202030 40 H 6.865580 5.126951 4.638756 4.612708 4.771595 41 H 3.907216 3.820871 2.739721 3.875050 3.818978 42 H 5.344878 6.099527 5.431068 6.173096 6.106330 43 H 4.866558 5.044452 4.688199 5.085142 5.396906 44 H 2.735794 1.091203 2.188984 2.810390 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001795 4.198312 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239772 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758708 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595945 7.417491 28 C 6.136733 8.537701 7.935276 11.943184 8.798842 29 C 6.574812 8.974356 8.560527 12.967551 9.573613 30 C 5.854532 8.179454 7.946961 12.750068 9.092422 31 C 4.506645 6.814092 6.585690 11.490376 7.752083 32 H 6.803340 8.041412 7.146000 9.020330 7.254898 33 H 5.688020 7.593451 7.199363 11.312003 8.078402 34 H 2.488812 4.244438 3.228608 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685804 4.597539 2.150717 41 H 4.924846 7.180331 6.336997 9.863350 6.983874 42 H 7.639943 10.041098 9.638632 13.992608 10.647016 43 H 6.488371 8.720218 8.631105 13.624529 9.850646 44 H 3.342815 5.069565 4.941400 9.816861 6.063089 45 H 2.571805 3.923451 3.505991 8.053136 4.429672 46 H 2.756897 4.791137 4.174006 8.553720 5.068475 47 H 2.695052 4.494719 4.395789 9.426837 5.581151 48 H 3.437681 5.711740 5.399114 10.229165 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038169 9.086520 9.048284 7.955093 6.740164 27 C 8.738887 9.656888 9.422244 8.215517 7.123190 28 C 10.120799 11.042767 10.790439 9.565356 8.493519 29 C 10.854724 11.875770 11.752164 10.585372 9.433395 30 C 10.305491 11.423936 11.461632 10.390990 9.153353 31 C 8.942560 10.082166 10.175551 9.153881 7.886935 32 H 8.055116 8.510758 8.220176 7.432422 6.915371 33 H 9.090224 10.064958 10.129816 9.235336 8.168638 34 H 5.154736 6.041345 5.872639 4.756447 3.573433 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924829 4.245391 5.261214 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326505 9.129837 8.761527 7.499728 6.508661 42 H 11.934017 12.945460 12.795725 11.609557 10.477813 43 H 11.013555 12.184057 12.307446 11.285923 10.016265 44 H 7.009745 8.170527 8.489856 7.732948 6.498070 45 H 5.365042 6.456345 6.741780 6.029298 4.846816 46 H 6.425261 7.410924 7.280207 6.125159 4.893773 47 H 6.780481 7.934150 8.075853 7.110721 5.798470 48 H 7.825600 8.926433 8.915813 7.805251 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532944 5.462905 6.244209 7.014392 7.069434 33 H 3.045273 3.540221 3.908242 3.884754 3.429494 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022253 4.969791 5.021806 4.066064 36 H 7.287361 8.326459 9.605254 10.008538 9.167165 37 H 8.326609 9.166129 10.530115 11.147962 10.475008 38 H 10.060479 10.675862 12.061981 12.863598 12.365154 39 H 8.191629 8.269809 9.571497 10.685931 10.631841 40 H 5.930634 6.197849 7.548639 8.540442 8.353478 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746688 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471176 5.688346 6.113845 5.417629 46 H 3.347397 3.694102 4.800143 5.516436 5.289829 47 H 4.007578 4.730946 5.656622 5.990078 5.435393 48 H 2.667837 3.178191 3.938666 4.280923 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375651 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967820 4.926351 0.000000 35 H 2.796750 7.125200 4.719862 3.514823 0.000000 36 H 7.805888 8.862619 8.517794 5.285145 5.201968 37 H 9.093495 8.520104 9.255218 5.683784 6.805547 38 H 11.009765 9.279378 10.905230 7.065405 8.938874 39 H 9.467414 7.467738 9.521339 5.037068 8.088455 40 H 7.143358 6.521090 7.581776 2.782650 5.628292 41 H 3.371846 5.124640 4.129516 3.185818 4.516370 42 H 3.388286 7.772696 4.646768 6.937084 6.028554 43 H 2.134559 7.862628 3.941959 6.556737 4.534210 44 H 2.799889 5.165122 2.693946 3.631326 2.579788 45 H 4.099203 4.604730 3.798468 2.526325 3.094640 46 H 4.288392 7.320206 6.177628 2.623585 3.062939 47 H 4.441997 8.546112 6.759280 3.893382 2.514761 48 H 3.111579 7.776579 5.647245 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304600 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866418 10.171790 7.449300 5.535799 42 H 11.070750 12.231046 13.937633 11.671101 9.565532 43 H 9.656048 11.097377 13.092064 11.581021 9.260685 44 H 5.955562 7.009275 8.973152 8.261330 6.070354 45 H 4.829146 5.474939 7.277808 6.601007 4.538339 46 H 5.804344 6.860893 8.438120 6.353293 4.009189 47 H 5.388504 6.968755 8.867406 7.527498 5.133058 48 H 6.710704 8.105400 9.918127 8.070742 5.680621 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506961 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522591 6.479422 6.126625 4.755406 4.377776 47 H 4.895918 6.910537 6.020037 4.915171 4.848636 48 H 3.518310 5.183450 4.621826 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904325840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2591. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2591. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3500 3422. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000002920 -0.000001241 2 9 -0.000001059 -0.000001297 -0.000000264 3 9 0.000000969 0.000002883 0.000000935 4 8 0.000000400 0.000000909 0.000000252 5 7 -0.000002312 0.000000832 0.000000736 6 7 -0.000001871 0.000001374 0.000001326 7 7 -0.000003156 0.000002101 0.000001693 8 7 0.000000723 -0.000000956 -0.000000591 9 7 0.000001351 0.000001183 0.000000209 10 6 -0.000002472 0.000002233 0.000001581 11 6 -0.000002353 0.000001245 0.000001093 12 6 -0.000001325 -0.000000303 0.000000223 13 6 -0.000000056 -0.000000109 0.000000108 14 6 0.000000588 -0.000001063 -0.000000552 15 6 0.000001781 -0.000000921 -0.000000899 16 6 0.000000156 -0.000001422 -0.000000806 17 6 0.000000187 -0.000002571 -0.000001124 18 6 0.000000398 -0.000001518 -0.000000620 19 6 0.000000865 0.000000982 -0.000000252 20 6 0.000000572 -0.000000880 -0.000000553 21 6 0.000000239 -0.000001367 -0.000000602 22 6 0.000000543 -0.000000880 -0.000000496 23 6 0.000001057 0.000000135 -0.000000021 24 6 0.000001283 0.000000696 -0.000000037 25 6 0.000001311 0.000000053 -0.000000253 26 6 0.000000043 0.000000384 0.000000130 27 6 0.000000441 0.000001464 0.000000532 28 6 0.000000597 0.000001819 0.000000500 29 6 0.000000045 0.000001163 0.000000487 30 6 -0.000000467 0.000000082 0.000000163 31 6 -0.000000398 -0.000000284 -0.000000054 32 1 -0.000002797 0.000002906 0.000001999 33 1 -0.000002531 0.000000791 0.000001130 34 1 0.000000508 0.000000554 0.000000048 35 1 0.000000126 -0.000001776 -0.000000739 36 1 0.000000045 -0.000003288 -0.000001335 37 1 -0.000000258 -0.000002174 -0.000000837 38 1 0.000000060 -0.000001202 -0.000000556 39 1 0.000001793 0.000001520 0.000000120 40 1 0.000001495 0.000000527 -0.000000217 41 1 0.000000851 0.000002018 0.000000607 42 1 0.000000126 0.000001477 0.000000573 43 1 -0.000000829 -0.000000474 0.000000040 44 1 -0.000001830 -0.000000907 0.000000166 45 1 -0.000001501 -0.000000578 0.000000195 46 1 0.000002261 -0.000000193 -0.000000707 47 1 0.000002302 -0.000001612 -0.000001297 48 1 0.000001940 -0.000000633 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000096 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= 1.00D-11 DEPred=-1.40D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00251 0.00351 0.00581 0.00652 Eigenvalues --- 0.00732 0.00981 0.01023 0.01415 0.01654 Eigenvalues --- 0.01753 0.01810 0.01913 0.02028 0.02102 Eigenvalues --- 0.02148 0.02157 0.02187 0.02197 0.02203 Eigenvalues --- 0.02209 0.02215 0.02229 0.02234 0.02245 Eigenvalues --- 0.02260 0.02269 0.02281 0.02296 0.02416 Eigenvalues --- 0.02492 0.02742 0.03136 0.03840 0.04534 Eigenvalues --- 0.04867 0.04982 0.05175 0.05420 0.05563 Eigenvalues --- 0.05661 0.05942 0.06730 0.06917 0.07304 Eigenvalues --- 0.07807 0.08495 0.08746 0.09375 0.12719 Eigenvalues --- 0.13949 0.15525 0.15766 0.15963 0.15978 Eigenvalues --- 0.15992 0.15995 0.16001 0.16004 0.16008 Eigenvalues --- 0.16020 0.16039 0.16334 0.17255 0.17937 Eigenvalues --- 0.19062 0.20122 0.21583 0.21997 0.22073 Eigenvalues --- 0.22812 0.22943 0.23112 0.23637 0.24004 Eigenvalues --- 0.24528 0.24631 0.24831 0.24926 0.24991 Eigenvalues --- 0.25164 0.25231 0.25902 0.26267 0.27407 Eigenvalues --- 0.27978 0.29409 0.30072 0.30473 0.30956 Eigenvalues --- 0.33262 0.33882 0.34361 0.34567 0.34589 Eigenvalues --- 0.34710 0.34732 0.34942 0.35405 0.35492 Eigenvalues --- 0.35497 0.35510 0.35544 0.35585 0.35590 Eigenvalues --- 0.35709 0.35902 0.36177 0.36247 0.37423 Eigenvalues --- 0.38932 0.39386 0.39918 0.41970 0.42556 Eigenvalues --- 0.43036 0.43946 0.45669 0.45828 0.46388 Eigenvalues --- 0.46698 0.46916 0.47093 0.47500 0.47536 Eigenvalues --- 0.48070 0.49395 0.49956 0.50419 0.52004 Eigenvalues --- 0.53031 0.53503 0.54176 0.56188 0.60006 Eigenvalues --- 0.64640 0.68473 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.23670936D-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= 1.37957812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86855 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.382164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963005 7.947858 6.665237 2 9 0 -2.011089 10.803276 2.889617 3 9 0 2.350940 9.528702 -0.056990 4 8 0 1.107022 8.410707 4.442774 5 7 0 1.133981 11.171132 5.057317 6 7 0 2.182976 10.901987 5.860192 7 7 0 2.700864 12.556664 4.412178 8 7 0 -0.483134 7.355942 6.490737 9 7 0 3.712745 4.224438 12.038970 10 6 0 3.095322 11.756969 5.438413 11 6 0 1.461319 12.153726 4.199002 12 6 0 -0.086786 10.393095 5.138052 13 6 0 -0.044949 9.172881 4.182938 14 6 0 -1.330275 8.308132 4.366299 15 6 0 -1.303711 7.079548 3.447144 16 6 0 -1.463333 7.861021 5.798930 17 6 0 -2.194656 7.256171 8.036038 18 6 0 -0.876013 7.013166 7.769762 19 6 0 2.938073 4.697798 11.320201 20 6 0 0.107446 6.424292 8.696810 21 6 0 -0.142995 6.371743 10.074299 22 6 0 0.779603 5.803427 10.938324 23 6 0 1.975735 5.285372 10.427480 24 6 0 2.242350 5.339932 9.055132 25 6 0 1.310110 5.907339 8.199175 26 6 0 0.061346 9.664370 2.744310 27 6 0 1.175577 9.352835 1.966134 28 6 0 1.266267 9.841974 0.672079 29 6 0 0.287213 10.640519 0.103485 30 6 0 -0.829297 10.957346 0.870821 31 6 0 -0.919827 10.467431 2.162858 32 1 0 4.075932 11.809923 5.889639 33 1 0 0.773187 12.537896 3.458353 34 1 0 0.973116 7.974698 5.303977 35 1 0 -2.195466 8.928490 4.118922 36 1 0 -2.751154 7.051777 8.938633 37 1 0 -1.057070 6.792261 10.479420 38 1 0 0.584393 5.765883 12.003953 39 1 0 3.171292 4.937148 8.667587 40 1 0 1.505721 5.947072 7.133907 41 1 0 1.965762 8.735919 2.374021 42 1 0 0.400654 11.001996 -0.911399 43 1 0 -1.628466 11.578190 0.483456 44 1 0 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6.253103 9.556355 5.014536 5.939657 18 C 2.539520 6.282448 8.831715 4.117572 5.355942 19 C 8.188670 11.525877 12.374281 8.027294 9.185996 20 C 3.984497 7.575434 9.555084 4.800190 6.068952 21 C 4.696627 8.645688 10.900877 6.118332 7.059385 22 C 6.071654 9.877659 11.715105 7.006945 7.970199 23 C 6.755329 10.156842 11.316835 6.807283 8.011827 24 C 6.293537 9.271109 10.029375 5.656190 7.156389 25 C 4.977570 7.949338 9.075343 4.518700 6.132684 26 C 5.240876 2.369221 3.620487 2.355820 2.961567 27 C 6.417429 3.620972 2.346366 2.650670 3.586551 28 C 7.575774 4.072179 1.343947 4.036338 4.584154 29 C 7.801983 3.615414 2.349650 4.947078 5.053615 30 C 6.869132 2.344335 3.607736 4.795158 4.628921 31 C 5.549256 1.353449 4.062862 3.679164 3.618179 32 H 8.066209 6.860416 6.598633 4.739463 3.123442 33 H 6.731395 3.329348 4.888986 4.256080 2.134222 34 H 4.164949 4.768173 5.749199 0.974528 3.209970 35 H 2.834515 2.249447 6.202281 3.358482 4.122529 36 H 2.452789 7.156259 10.634272 6.078237 6.864982 37 H 4.417691 8.637333 11.406953 6.613906 7.305780 38 H 6.771037 10.732334 12.757188 8.027432 8.818986 39 H 7.120631 9.729002 9.893108 5.846013 7.486470 40 H 4.918569 7.346066 8.077838 3.670240 5.633935 41 H 6.582425 4.511668 2.585862 2.263390 3.717821 42 H 8.834442 4.505964 2.589252 5.990067 6.015974 43 H 7.292099 2.556658 4.508675 5.761253 5.358826 44 H 4.094438 2.295682 6.139027 3.359589 2.079094 45 H 3.531321 3.836737 6.740423 2.705683 2.048228 46 H 4.207441 4.672389 5.544404 2.582669 5.136412 47 H 3.481155 4.401135 6.593588 3.918719 5.940849 48 H 4.619324 3.528047 4.881538 3.307589 5.218782 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481090 6.442497 0.000000 9 N 9.225354 11.340982 7.628539 0.000000 10 C 1.319571 1.359510 5.769036 10.034321 0.000000 11 C 2.201634 1.320710 5.661420 11.375747 2.088905 12 C 2.435627 3.602627 3.348306 10.005571 3.475080 13 C 3.281256 4.363718 2.969715 10.016217 4.256176 14 C 4.615488 5.856809 2.477408 10.048806 5.712252 15 C 5.708837 6.853226 3.164363 10.350650 6.722716 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098356 8.074262 2.308077 7.753210 7.415437 18 C 5.303471 7.402554 1.381215 6.860018 6.611381 19 C 8.299026 10.466081 6.487998 1.157935 9.189780 20 C 5.692449 7.917694 2.466479 5.385867 6.926904 21 C 6.609989 8.854400 3.731791 4.830898 7.808892 22 C 7.331588 9.585825 4.877073 3.508269 8.429486 23 C 7.242199 9.464744 5.082445 2.596090 8.247778 24 C 6.414642 8.593515 4.250728 3.508515 7.415295 25 C 5.583838 7.777472 2.869310 4.832063 6.710213 26 C 3.967585 4.256079 4.434074 11.371732 4.565323 27 C 4.310269 4.309775 5.216410 11.584460 4.639182 28 C 5.374058 4.839003 6.564871 12.913101 5.452577 29 C 6.066462 5.297373 7.223495 13.976988 6.131346 30 C 5.828437 5.249863 6.683815 13.809046 6.074943 31 C 4.846288 4.746972 5.348141 12.568743 5.339813 32 H 2.099642 2.152052 6.401902 9.771681 1.080743 33 H 3.229944 2.150831 6.134032 12.303722 3.150048 34 H 3.215922 4.977433 1.977858 8.181085 4.339056 35 H 5.108568 6.101122 3.321219 10.943593 6.142784 36 H 6.974708 8.973131 3.350914 7.706356 8.280801 37 H 6.980330 9.173977 4.068997 5.637113 8.203806 38 H 8.165833 10.403327 5.836391 3.487673 9.236027 39 H 6.666149 8.739956 4.893268 3.488173 7.546078 40 H 5.160641 7.247268 2.520740 5.647837 6.257511 41 H 4.110038 4.392328 4.984855 10.808175 4.448949 42 H 7.002936 6.004034 8.298578 14.987238 6.939116 43 H 6.625227 5.927509 7.431459 14.701568 6.848192 44 H 3.264338 3.970946 4.035000 10.905929 4.128836 45 H 2.521806 4.196688 2.733860 9.136881 3.756413 46 H 5.583598 6.872005 2.968294 9.612851 6.585099 47 H 6.623977 7.853691 3.464481 10.531307 7.699997 48 H 6.029565 6.830818 4.169369 11.308669 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754953 2.547339 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956863 2.518773 1.506667 2.483360 17 C 7.216304 4.762534 4.810550 3.914174 4.677919 18 C 6.681228 4.355766 4.268529 3.669721 4.344232 19 C 10.415524 8.933374 8.936740 8.922448 9.254755 20 C 7.408756 5.334219 5.287060 4.936520 5.475374 21 C 8.397873 6.367179 6.524118 6.143330 6.765163 22 C 9.284906 7.447069 7.593967 7.342795 7.879496 23 C 9.286165 7.636812 7.628250 7.536890 7.918265 24 C 8.403559 6.804621 6.607686 6.599926 6.859325 25 C 7.419002 5.607478 5.350711 5.237020 5.548688 26 C 3.205144 2.506588 1.523979 2.531173 3.006436 27 C 3.593374 3.568860 2.536984 3.623739 3.675335 28 C 4.221543 4.698872 3.806981 4.768853 4.683670 29 C 4.521237 5.054499 4.348130 5.121317 5.137277 30 C 4.213672 4.367946 3.843128 4.414484 4.679724 31 C 3.557995 3.090512 2.553820 3.112265 3.643420 32 H 3.132516 4.460999 5.181552 6.618926 7.568539 33 H 1.081515 2.856766 3.538036 4.810387 5.840136 34 H 4.350125 2.645670 1.931017 2.509189 3.071329 35 H 4.876539 2.762286 2.165305 1.092975 2.159884 36 H 8.138729 5.719063 5.868497 4.950108 5.679112 37 H 8.633148 6.514421 6.807160 6.304186 7.042462 38 H 10.123774 8.306755 8.554062 8.274222 8.860566 39 H 8.658594 7.269117 6.956847 7.080164 7.201983 40 H 6.865726 5.127051 4.638819 4.612715 4.771544 41 H 3.907226 3.820870 2.739722 3.875052 3.818981 42 H 5.344875 6.099525 5.431068 6.173095 6.106337 43 H 4.866548 5.044451 4.688198 5.085141 5.396915 44 H 2.735790 1.091203 2.188984 2.810389 4.234235 45 H 3.311972 1.091438 2.178579 2.765564 4.189095 46 H 6.001807 4.198312 2.769948 2.164908 1.091998 47 H 6.785690 4.710340 3.502143 2.169613 1.092012 48 H 5.788116 4.239771 2.812158 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024242 2.501925 3.721202 1.401056 22 C 5.973091 4.402267 3.774165 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539931 4.939388 3.765114 2.454976 2.421166 25 C 4.155723 3.758903 2.487245 3.722104 1.400458 26 C 3.861012 6.236293 5.758706 10.319317 6.777351 27 C 4.886684 7.252462 6.585224 10.595959 7.417498 28 C 6.136733 8.537696 7.935277 11.943198 8.798848 29 C 6.574810 8.974346 8.560526 12.967565 9.573617 30 C 5.854527 8.179439 7.946957 12.750081 9.092424 31 C 4.506639 6.814076 6.585685 11.490388 7.752084 32 H 6.803345 8.041390 7.146013 9.020424 7.254937 33 H 5.688012 7.593412 7.199358 11.312053 8.078416 34 H 2.488812 4.244434 3.228609 7.126997 3.829420 35 H 2.120834 4.259160 4.328747 9.803592 5.703637 36 H 3.488709 1.079882 2.209955 6.601545 2.936633 37 H 4.818120 2.734855 2.724670 4.588557 2.160833 38 H 6.861858 5.068375 4.649395 2.673599 3.405609 39 H 6.185303 5.879637 4.636445 2.673582 3.405819 40 H 3.776328 4.027453 2.685801 4.597540 2.150716 41 H 4.924849 7.180332 6.337001 9.863364 6.983883 42 H 7.639940 10.041088 9.638630 13.992622 10.647020 43 H 6.488364 8.720201 8.631099 13.624541 9.850647 44 H 3.342803 5.069523 4.941388 9.816887 6.063092 45 H 2.571800 3.923415 3.505984 8.053164 4.429681 46 H 2.756895 4.791147 4.173995 8.553680 5.068452 47 H 2.695058 4.494748 4.395791 9.426807 5.581140 48 H 3.437681 5.711753 5.399109 10.229134 6.520890 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386970 0.000000 26 C 8.038152 9.086508 9.048294 7.955126 6.740196 27 C 8.738872 9.656877 9.422255 8.215552 7.123226 28 C 10.120783 11.042757 10.790450 9.565391 8.493553 29 C 10.854707 11.875759 11.752174 10.585405 9.433426 30 C 10.305473 11.423924 11.461642 10.391020 9.153382 31 C 8.942541 10.082153 10.175560 9.153910 7.886964 32 H 8.055093 8.510757 8.220255 7.432574 6.915506 33 H 9.090191 10.064943 10.129856 9.235425 8.168719 34 H 5.154720 6.041335 5.872649 4.756481 3.573473 35 H 6.798243 8.069777 8.394590 7.545736 6.169675 36 H 2.924838 4.245396 5.261210 5.280064 4.283737 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145308 1.083807 41 H 8.326492 9.129828 8.761540 7.499765 6.508699 42 H 11.934000 12.945449 12.795736 11.609589 10.477843 43 H 11.013536 12.184044 12.307455 11.285952 10.016292 44 H 7.009712 8.170509 8.489876 7.733003 6.498122 45 H 5.365009 6.456327 6.741804 6.029361 4.846880 46 H 6.425248 7.410904 7.280171 6.125109 4.893725 47 H 6.780492 7.934151 8.075826 7.110672 5.798423 48 H 7.825593 8.926419 8.915786 7.805214 6.523402 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462897 6.244195 7.014377 7.069420 33 H 3.045280 3.540234 3.908254 3.884759 3.429492 34 H 3.199721 3.616829 5.002713 5.884062 5.638949 35 H 2.743041 4.022250 4.969786 5.021800 4.066058 36 H 7.287348 8.326453 9.605248 10.008526 9.167147 37 H 8.326571 9.166095 10.530080 11.147925 10.474969 38 H 10.060456 10.675839 12.061958 12.863575 12.365130 39 H 8.191679 8.269864 9.571551 10.685982 10.631888 40 H 5.930691 6.197911 7.548697 8.540495 8.353526 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746689 3.990767 4.917895 4.969557 4.035292 45 H 3.457256 4.471175 5.688344 6.113844 5.417629 46 H 3.347409 3.694119 4.800161 5.516455 5.289846 47 H 4.007579 4.730948 5.656624 5.990079 5.435394 48 H 2.667837 3.178187 3.938665 4.280928 3.910829 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434364 4.967838 4.926366 0.000000 35 H 2.796745 7.125204 4.719858 3.514824 0.000000 36 H 7.805869 8.862585 8.517743 5.285139 5.201967 37 H 9.093455 8.520019 9.255136 5.683751 6.805539 38 H 11.009741 9.279337 10.905187 7.065384 8.938871 39 H 9.467460 7.467958 9.521471 5.037118 8.088465 40 H 7.143408 6.521289 7.581905 2.782729 5.628302 41 H 3.371847 5.124635 4.129533 3.185819 4.516368 42 H 3.388286 7.772679 4.646773 6.937085 6.028548 43 H 2.134559 7.862612 3.941952 6.556737 4.534204 44 H 2.799889 5.165121 2.693939 3.631329 2.579791 45 H 4.099203 4.604730 3.798465 2.526328 3.094651 46 H 4.288406 7.320212 6.177643 2.623570 3.062940 47 H 4.441998 8.546116 6.759281 3.893374 2.514757 48 H 3.111588 7.776570 5.647251 3.725126 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304625 0.000000 38 H 4.709096 2.464153 0.000000 39 H 6.294481 4.960164 4.302347 0.000000 40 H 4.753777 4.298220 4.959740 2.479162 0.000000 41 H 8.257104 8.866387 10.171769 7.449358 5.535867 42 H 11.070738 12.231009 13.937609 11.671152 9.565584 43 H 9.656027 11.097338 13.092040 11.581067 9.260730 44 H 5.955513 7.009205 8.973114 8.261411 6.070440 45 H 4.829102 5.474866 7.277770 6.601097 4.538443 46 H 5.804359 6.860893 8.438106 6.353231 4.009122 47 H 5.388541 6.968787 8.867418 7.527430 5.132982 48 H 6.710723 8.105403 9.918119 8.070694 5.680575 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485110 5.966876 4.506961 0.000000 45 H 4.552395 7.169270 6.066823 1.778053 0.000000 46 H 3.522605 6.479442 6.126641 4.755408 4.377772 47 H 4.895921 6.910539 6.020038 4.915170 4.848638 48 H 3.518300 5.183456 4.621839 4.442190 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722477 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901927693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 0.000020 -0.000024 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1721 1451. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000002920 -0.000001099 2 9 -0.000001140 -0.000001228 -0.000000320 3 9 0.000000883 0.000002878 0.000000987 4 8 0.000000491 0.000001026 0.000000205 5 7 -0.000002547 0.000000528 0.000001105 6 7 -0.000002098 0.000001746 0.000001338 7 7 -0.000002924 0.000002245 0.000002019 8 7 0.000000657 -0.000000761 -0.000000734 9 7 0.000001285 0.000001253 0.000000133 10 6 -0.000002261 0.000002077 0.000001188 11 6 -0.000002488 0.000000920 0.000001005 12 6 -0.000000868 0.000000063 0.000000185 13 6 -0.000000292 -0.000000474 0.000000294 14 6 0.000000720 -0.000000795 -0.000000575 15 6 0.000001529 -0.000000971 -0.000000922 16 6 0.000000560 -0.000001711 -0.000000519 17 6 0.000000070 -0.000002667 -0.000001047 18 6 0.000000424 -0.000001371 -0.000000905 19 6 0.000001097 0.000000827 -0.000000023 20 6 0.000000493 -0.000000887 -0.000000532 21 6 0.000000180 -0.000001416 -0.000000418 22 6 0.000000064 -0.000000775 -0.000000477 23 6 0.000001203 0.000000075 -0.000000051 24 6 0.000001263 0.000000886 -0.000000349 25 6 0.000001525 0.000000020 -0.000000373 26 6 0.000000204 0.000000362 0.000000003 27 6 0.000000417 0.000001364 0.000000661 28 6 0.000000654 0.000001880 0.000000266 29 6 0.000000099 0.000001155 0.000000506 30 6 -0.000000484 0.000000079 0.000000290 31 6 -0.000000447 -0.000000182 -0.000000332 32 1 -0.000002787 0.000002891 0.000002026 33 1 -0.000002589 0.000000943 0.000001013 34 1 0.000000472 0.000000500 0.000000046 35 1 0.000000151 -0.000001785 -0.000000702 36 1 -0.000000006 -0.000003299 -0.000001347 37 1 -0.000000270 -0.000002291 -0.000000821 38 1 -0.000000003 -0.000001281 -0.000000485 39 1 0.000001911 0.000001583 0.000000104 40 1 0.000001580 0.000000595 -0.000000170 41 1 0.000000833 0.000001993 0.000000638 42 1 0.000000137 0.000001469 0.000000579 43 1 -0.000000848 -0.000000464 0.000000066 44 1 -0.000001892 -0.000000991 0.000000235 45 1 -0.000001568 -0.000000623 0.000000150 46 1 0.000002348 -0.000000189 -0.000000676 47 1 0.000002377 -0.000001603 -0.000001308 48 1 0.000001950 -0.000000675 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000103 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= 5.09D-11 DEPred=-6.38D-11 R=-7.98D-01 Trust test=-7.98D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00201 0.00276 0.00354 0.00662 Eigenvalues --- 0.00742 0.00936 0.01054 0.01465 0.01652 Eigenvalues --- 0.01757 0.01814 0.01912 0.02028 0.02102 Eigenvalues --- 0.02148 0.02153 0.02184 0.02197 0.02204 Eigenvalues --- 0.02209 0.02214 0.02229 0.02234 0.02246 Eigenvalues --- 0.02267 0.02268 0.02293 0.02306 0.02402 Eigenvalues --- 0.02491 0.02748 0.03142 0.03849 0.04543 Eigenvalues --- 0.04930 0.05020 0.05181 0.05399 0.05562 Eigenvalues --- 0.05664 0.05961 0.06729 0.06960 0.07596 Eigenvalues --- 0.07888 0.08517 0.08739 0.09414 0.12746 Eigenvalues --- 0.13939 0.15540 0.15760 0.15963 0.15978 Eigenvalues --- 0.15992 0.15994 0.16001 0.16005 0.16008 Eigenvalues --- 0.16023 0.16034 0.16337 0.17133 0.18030 Eigenvalues --- 0.18925 0.19999 0.21729 0.21984 0.22061 Eigenvalues --- 0.22579 0.22955 0.23085 0.23695 0.23942 Eigenvalues --- 0.24521 0.24670 0.24823 0.24909 0.25058 Eigenvalues --- 0.25187 0.25251 0.25908 0.26272 0.27139 Eigenvalues --- 0.28098 0.29361 0.30136 0.30472 0.31066 Eigenvalues --- 0.33296 0.33908 0.34406 0.34572 0.34617 Eigenvalues --- 0.34698 0.34740 0.34964 0.35414 0.35492 Eigenvalues --- 0.35498 0.35516 0.35546 0.35587 0.35597 Eigenvalues --- 0.35713 0.35907 0.36198 0.36296 0.37686 Eigenvalues --- 0.38995 0.39354 0.39910 0.41986 0.42555 Eigenvalues --- 0.42996 0.43953 0.45685 0.45824 0.46383 Eigenvalues --- 0.46777 0.46926 0.47115 0.47448 0.47603 Eigenvalues --- 0.48069 0.49450 0.50023 0.50701 0.51889 Eigenvalues --- 0.52946 0.53521 0.54161 0.56188 0.59973 Eigenvalues --- 0.64726 0.68375 1.30282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.49370349D-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: 0.70276 0.29724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 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0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.527289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963015 7.947840 6.665235 2 9 0 -2.011087 10.803286 2.889614 3 9 0 2.350937 9.528687 -0.056988 4 8 0 1.107017 8.410708 4.442777 5 7 0 1.133985 11.171130 5.057321 6 7 0 2.182978 10.901981 5.860198 7 7 0 2.700882 12.556645 4.412174 8 7 0 -0.483137 7.355951 6.490740 9 7 0 3.712756 4.224457 12.038968 10 6 0 3.095333 11.756951 5.438413 11 6 0 1.461333 12.153715 4.198999 12 6 0 -0.086785 10.393099 5.138054 13 6 0 -0.044953 9.172884 4.182941 14 6 0 -1.330281 8.308141 4.366303 15 6 0 -1.303725 7.079559 3.447145 16 6 0 -1.463338 7.861025 5.798933 17 6 0 -2.194664 7.256152 8.036034 18 6 0 -0.876017 7.013163 7.769761 19 6 0 2.938082 4.697814 11.320200 20 6 0 0.107446 6.424293 8.696809 21 6 0 -0.143005 6.371722 10.074295 22 6 0 0.779595 5.803410 10.938320 23 6 0 1.975740 5.285383 10.427479 24 6 0 2.242366 5.339966 9.055134 25 6 0 1.310123 5.907368 8.199177 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175573 9.352829 1.966136 28 6 0 1.266266 9.841965 0.672080 29 6 0 0.287216 10.640514 0.103484 30 6 0 -0.829293 10.957346 0.870820 31 6 0 -0.919826 10.467435 2.162857 32 1 0 4.075943 11.809898 5.889640 33 1 0 0.773204 12.537890 3.458349 34 1 0 0.973109 7.974699 5.303980 35 1 0 -2.195470 8.928503 4.118930 36 1 0 -2.751163 7.051745 8.938625 37 1 0 -1.057091 6.792218 10.479415 38 1 0 0.584376 5.765848 12.003947 39 1 0 3.171319 4.937205 8.667591 40 1 0 1.505743 5.947119 7.133911 41 1 0 1.965756 8.735911 2.374025 42 1 0 0.400659 11.001989 -0.911400 43 1 0 -1.628460 11.578193 0.483454 44 1 0 -0.935175 11.038186 4.903915 45 1 0 -0.171150 10.053150 6.171763 46 1 0 -0.415880 6.478991 3.655736 47 1 0 -2.191665 6.465494 3.611390 48 1 0 -1.283260 7.386183 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455309 3.837414 5.507699 2.828131 0.000000 6 N 5.988011 5.140456 6.076779 3.061572 1.348124 7 N 7.641799 5.253104 5.409657 4.441862 2.188842 8 N 2.555499 5.214102 7.458250 2.799152 4.384674 9 N 9.343795 12.639385 13.277859 9.056307 10.180851 10 C 7.260716 5.786310 5.976514 4.017716 2.082138 11 C 6.583811 3.949159 5.078937 3.767635 1.345119 12 C 4.072380 2.987754 5.803288 2.416289 1.449873 13 C 4.022139 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882737 2.440653 3.840159 15 C 3.723339 3.831102 5.624387 2.928296 5.027530 16 C 1.734084 4.173855 7.184818 2.957708 4.272339 17 C 1.716941 6.253119 9.556354 5.014538 5.939671 18 C 2.539520 6.282456 8.831710 4.117570 5.355944 19 C 8.188670 11.525877 12.374267 8.027287 9.185981 20 C 3.984497 7.575439 9.555076 4.800185 6.068947 21 C 4.696626 8.645700 10.900875 6.118335 7.059395 22 C 6.071653 9.877668 11.715101 7.006946 7.970205 23 C 6.755329 10.156843 11.316822 6.807276 8.011815 24 C 6.293537 9.271103 10.029353 5.656174 7.156360 25 C 4.977571 7.949333 9.075323 4.518684 6.132656 26 C 5.240884 2.369222 3.620487 2.355820 2.961570 27 C 6.417432 3.620973 2.346366 2.650668 3.586555 28 C 7.575779 4.072179 1.343947 4.036336 4.584159 29 C 7.801992 3.615414 2.349650 4.947077 5.053620 30 C 6.869144 2.344334 3.607736 4.795158 4.628926 31 C 5.549269 1.353449 4.062862 3.679165 3.618183 32 H 8.066224 6.860420 6.598632 4.739455 3.123442 33 H 6.731420 3.329353 4.888981 4.256073 2.134223 34 H 4.164950 4.768175 5.749197 0.974528 3.209968 35 H 2.834518 2.249450 6.202284 3.358483 4.122527 36 H 2.452789 7.156277 10.634271 6.078239 6.865001 37 H 4.417690 8.637352 11.406959 6.613916 7.305806 38 H 6.771036 10.732347 12.757188 8.027436 8.819000 39 H 7.120632 9.728990 9.893079 5.845992 7.486428 40 H 4.918571 7.346054 8.077810 3.670212 5.633891 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834451 4.505964 2.589252 5.990066 6.015979 43 H 7.292113 2.556657 4.508675 5.761253 5.358831 44 H 4.094462 2.295686 6.139029 3.359589 2.079094 45 H 3.531339 3.836740 6.740424 2.705683 2.048228 46 H 4.207434 4.672382 5.544387 2.582668 5.136408 47 H 3.481134 4.401137 6.593587 3.918720 5.940849 48 H 4.619313 3.528039 4.881541 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481080 6.442486 0.000000 9 N 9.225332 11.340954 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034291 0.000000 11 C 2.201634 1.320710 5.661411 11.375726 2.088905 12 C 2.435627 3.602626 3.348302 10.005562 3.475080 13 C 3.281256 4.363713 2.969711 10.016210 4.256173 14 C 4.615487 5.856804 2.477408 10.048805 5.712247 15 C 5.708839 6.853220 3.164368 10.350658 6.722713 16 C 4.748346 6.427494 1.301726 8.885641 6.007470 17 C 6.098367 8.074277 2.308077 7.753210 7.415450 18 C 5.303470 7.402553 1.381215 6.860018 6.611379 19 C 8.299006 10.466055 6.487998 1.157935 9.189753 20 C 5.692441 7.917685 2.466479 5.385867 6.926894 21 C 6.609997 8.854411 3.731792 4.830898 7.808901 22 C 7.331591 9.585828 4.877073 3.508269 8.429488 23 C 7.242181 9.464723 5.082445 2.596090 8.247755 24 C 6.414604 8.593472 4.250726 3.508514 7.415249 25 C 5.583803 7.777434 2.869308 4.832063 6.710172 26 C 3.967589 4.256074 4.434071 11.371724 4.565322 27 C 4.310274 4.309768 5.216405 11.584448 4.639180 28 C 5.374064 4.838999 6.564867 12.913088 5.452577 29 C 6.066468 5.297371 7.223492 13.976977 6.131347 30 C 5.828442 5.249864 6.683814 13.809038 6.074946 31 C 4.846293 4.746972 5.348140 12.568737 5.339815 32 H 2.099642 2.152052 6.401888 9.771646 1.080743 33 H 3.229944 2.150831 6.134026 12.303705 3.150048 34 H 3.215920 4.977423 1.977853 8.181078 4.339048 35 H 5.108565 6.101119 3.321217 10.943591 6.142780 36 H 6.974724 8.973153 3.350915 7.706357 8.280819 37 H 6.980356 9.174007 4.068999 5.637113 8.203835 38 H 8.165846 10.403343 5.836392 3.487674 9.236041 39 H 6.666095 8.739894 4.893267 3.488172 7.546012 40 H 5.160587 7.247209 2.520738 5.647836 6.257449 41 H 4.110042 4.392319 4.984847 10.808161 4.448944 42 H 7.002943 6.004034 8.298576 14.987226 6.939119 43 H 6.625232 5.927513 7.431459 14.701562 6.848196 44 H 3.264339 3.970949 4.034998 10.905923 4.128838 45 H 2.521806 4.196690 2.733855 9.136875 3.756415 46 H 5.583597 6.871991 2.968304 9.612863 6.585090 47 H 6.623976 7.853686 3.464482 10.531310 7.699992 48 H 6.029572 6.830816 4.169375 11.308680 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216320 4.762550 4.810555 3.914175 4.677911 18 C 6.681230 4.355772 4.268530 3.669721 4.344232 19 C 10.415505 8.933366 8.936734 8.922447 9.254763 20 C 7.408750 5.334219 5.287058 4.936520 5.475377 21 C 8.397884 6.367191 6.524123 6.143332 6.765163 22 C 9.284912 7.447077 7.593970 7.342797 7.879498 23 C 9.286149 7.636806 7.628245 7.536890 7.918272 24 C 8.403525 6.804603 6.607673 6.599924 6.859336 25 C 7.418971 5.607460 5.350698 5.237019 5.548697 26 C 3.205140 2.506589 1.523979 2.531173 3.006434 27 C 3.593369 3.568862 2.536984 3.623738 3.675332 28 C 4.221540 4.698874 3.806982 4.768853 4.683666 29 C 4.521236 5.054501 4.348131 5.121317 5.137273 30 C 4.213674 4.367949 3.843129 4.414485 4.679720 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181548 6.618921 7.568535 33 H 1.081515 2.856767 3.538033 4.810385 5.840132 34 H 4.350118 2.645670 1.931017 2.509189 3.071333 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138752 5.719082 5.868504 4.950108 5.679103 37 H 8.633177 6.514445 6.807172 6.304189 7.042458 38 H 10.123790 8.306769 8.554068 8.274224 8.860566 39 H 8.658544 7.269089 6.956829 7.080162 7.201997 40 H 6.865677 5.127020 4.638798 4.612712 4.771559 41 H 3.907219 3.820870 2.739721 3.875050 3.818978 42 H 5.344875 6.099528 5.431068 6.173096 6.106332 43 H 4.866552 5.044453 4.688199 5.085142 5.396909 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939389 3.765114 2.454975 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758706 10.319311 6.777349 27 C 4.886683 7.252463 6.585221 10.595948 7.417492 28 C 6.136733 8.537697 7.935274 11.943187 8.798842 29 C 6.574811 8.974351 8.560526 12.967555 9.573614 30 C 5.854530 8.179448 7.946959 12.750075 9.092423 31 C 4.506643 6.814086 6.585689 11.490384 7.752085 32 H 6.803342 8.041401 7.146008 9.020391 7.254923 33 H 5.688016 7.593431 7.199362 11.312037 8.078413 34 H 2.488811 4.244434 3.228607 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336995 9.863351 6.983874 42 H 7.639942 10.041094 9.638630 13.992611 10.647016 43 H 6.488369 8.720212 8.631104 13.624536 9.850648 44 H 3.342808 5.069543 4.941395 9.816881 6.063094 45 H 2.571802 3.923431 3.505989 8.053158 4.429681 46 H 2.756897 4.791144 4.174000 8.553693 5.068460 47 H 2.695053 4.494732 4.395784 9.426810 5.581137 48 H 3.437681 5.711747 5.399110 10.229144 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038157 9.086511 9.048288 7.955112 6.740184 27 C 8.738873 9.656876 9.422246 8.215534 7.123209 28 C 10.120785 11.042756 10.790441 9.565373 8.493536 29 C 10.854712 11.875760 11.752167 10.585389 9.433411 30 C 10.305480 11.423928 11.461637 10.391008 9.153371 31 C 8.942549 10.082158 10.175557 9.153900 7.886954 32 H 8.055100 8.510757 8.220227 7.432522 6.915459 33 H 9.090205 10.064950 10.129844 9.235396 8.168693 34 H 5.154722 6.041335 5.872643 4.756468 3.573458 35 H 6.798244 8.069777 8.394588 7.545733 6.169672 36 H 2.924836 4.245395 5.261211 5.280066 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129824 8.761528 7.499744 6.508679 42 H 11.934004 12.945450 12.795728 11.609573 10.477829 43 H 11.013545 12.184050 12.307452 11.285941 10.016282 44 H 7.009726 8.170518 8.489873 7.732987 6.498108 45 H 5.365023 6.456336 6.741800 6.029344 4.846863 46 H 6.425253 7.410911 7.280183 6.125124 4.893741 47 H 6.780483 7.934144 8.075828 7.110681 5.798432 48 H 7.825594 8.926423 8.915795 7.805226 6.523413 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462894 6.244195 7.014379 7.069423 33 H 3.045276 3.540228 3.908249 3.884757 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287354 8.326455 9.605250 10.008533 9.167158 37 H 8.326583 9.166103 10.530089 11.147937 10.474984 38 H 10.060462 10.675842 12.061961 12.863580 12.365138 39 H 8.191659 8.269839 9.571525 10.685959 10.631869 40 H 5.930669 6.197885 7.548671 8.540473 8.353508 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990768 4.917897 4.969559 4.035295 45 H 3.457257 4.471176 5.688346 6.113845 5.417631 46 H 3.347399 3.694105 4.800146 5.516440 5.289833 47 H 4.007579 4.730947 5.656624 5.990080 5.435396 48 H 2.667838 3.178192 3.938667 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967829 4.926360 0.000000 35 H 2.796749 7.125199 4.719859 3.514823 0.000000 36 H 7.805881 8.862602 8.517769 5.285139 5.201969 37 H 9.093471 8.520047 9.255166 5.683758 6.805541 38 H 11.009751 9.279350 10.905203 7.065387 8.938872 39 H 9.467443 7.467883 9.521427 5.037100 8.088461 40 H 7.143390 6.521221 7.581862 2.782702 5.628298 41 H 3.371846 5.124630 4.129525 3.185816 4.516368 42 H 3.388286 7.772681 4.646771 6.937084 6.028552 43 H 2.134558 7.862617 3.941955 6.556737 4.534208 44 H 2.799891 5.165123 2.693944 3.631330 2.579788 45 H 4.099204 4.604732 3.798467 2.526329 3.094644 46 H 4.288395 7.320202 6.177631 2.623574 3.062939 47 H 4.442000 8.546109 6.759280 3.893374 2.514761 48 H 3.111583 7.776573 5.647248 3.725135 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709093 2.464152 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753782 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866391 10.171769 7.449330 5.535837 42 H 11.070745 12.231021 13.937615 11.671128 9.565561 43 H 9.656041 11.097354 13.092050 11.581049 9.260713 44 H 5.955536 7.009231 8.973129 8.261387 6.070414 45 H 4.829123 5.474892 7.277785 6.601072 4.538413 46 H 5.804354 6.860894 8.438111 6.353251 4.009143 47 H 5.388521 6.968771 8.867408 7.527445 5.133000 48 H 6.710714 8.105402 9.918121 8.070711 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522592 6.479426 6.126629 4.755405 4.377773 47 H 4.895918 6.910540 6.020040 4.915170 4.848635 48 H 3.518308 5.183453 4.621831 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902844248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2071 702. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000002883 -0.000001222 2 9 -0.000000985 -0.000001327 -0.000000263 3 9 0.000001024 0.000002875 0.000000886 4 8 0.000000427 0.000000848 0.000000232 5 7 -0.000001980 0.000000760 0.000000793 6 7 -0.000001960 0.000001293 0.000001140 7 7 -0.000002992 0.000002159 0.000001736 8 7 0.000000604 -0.000000982 -0.000000538 9 7 0.000001255 0.000001257 0.000000145 10 6 -0.000002628 0.000002278 0.000001656 11 6 -0.000002464 0.000001254 0.000001157 12 6 -0.000001456 -0.000000311 0.000000271 13 6 -0.000000096 -0.000000011 -0.000000006 14 6 0.000000516 -0.000001134 -0.000000590 15 6 0.000001837 -0.000000861 -0.000000867 16 6 0.000000339 -0.000001488 -0.000000822 17 6 0.000000228 -0.000002578 -0.000001133 18 6 0.000000435 -0.000001537 -0.000000600 19 6 0.000001373 0.000000654 0.000000207 20 6 0.000000644 -0.000000906 -0.000000556 21 6 0.000000219 -0.000001372 -0.000000726 22 6 0.000000223 -0.000000758 -0.000000403 23 6 0.000000884 0.000000256 -0.000000269 24 6 0.000001383 0.000000703 -0.000000260 25 6 0.000001095 0.000000192 -0.000000252 26 6 -0.000000030 0.000000394 0.000000151 27 6 0.000000482 0.000001476 0.000000461 28 6 0.000000534 0.000001801 0.000000646 29 6 0.000000066 0.000001171 0.000000443 30 6 -0.000000444 0.000000093 0.000000144 31 6 -0.000000463 -0.000000294 0.000000055 32 1 -0.000002802 0.000002924 0.000001982 33 1 -0.000002565 0.000000789 0.000001065 34 1 0.000000499 0.000000553 0.000000090 35 1 0.000000125 -0.000001747 -0.000000743 36 1 0.000000049 -0.000003243 -0.000001352 37 1 -0.000000233 -0.000002221 -0.000000842 38 1 0.000000089 -0.000001244 -0.000000500 39 1 0.000001841 0.000001514 0.000000142 40 1 0.000001518 0.000000533 -0.000000180 41 1 0.000000852 0.000002012 0.000000585 42 1 0.000000111 0.000001483 0.000000575 43 1 -0.000000819 -0.000000470 0.000000027 44 1 -0.000001837 -0.000000897 0.000000140 45 1 -0.000001459 -0.000000562 0.000000189 46 1 0.000002243 -0.000000205 -0.000000706 47 1 0.000002273 -0.000001621 -0.000001302 48 1 0.000001935 -0.000000622 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000084 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 27 58 DE= -4.68D-11 DEPred=-2.53D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00062 0.00171 0.00260 0.00357 0.00647 Eigenvalues --- 0.00735 0.00964 0.01102 0.01411 0.01651 Eigenvalues --- 0.01775 0.01817 0.01912 0.02033 0.02102 Eigenvalues --- 0.02149 0.02157 0.02192 0.02197 0.02202 Eigenvalues --- 0.02210 0.02215 0.02228 0.02234 0.02247 Eigenvalues --- 0.02257 0.02269 0.02279 0.02293 0.02400 Eigenvalues --- 0.02491 0.02736 0.03147 0.03827 0.04543 Eigenvalues --- 0.04829 0.04946 0.05182 0.05444 0.05567 Eigenvalues --- 0.05665 0.05950 0.06746 0.06942 0.07154 Eigenvalues --- 0.07747 0.08519 0.08730 0.09439 0.12687 Eigenvalues --- 0.14434 0.15607 0.15761 0.15963 0.15971 Eigenvalues --- 0.15989 0.15996 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16035 0.16359 0.17284 0.17947 Eigenvalues --- 0.19021 0.19769 0.21764 0.21991 0.22073 Eigenvalues --- 0.22574 0.22946 0.23037 0.23667 0.23969 Eigenvalues --- 0.24568 0.24672 0.24828 0.24925 0.25048 Eigenvalues --- 0.25175 0.25198 0.25901 0.26225 0.27541 Eigenvalues --- 0.28062 0.29431 0.30443 0.30533 0.31063 Eigenvalues --- 0.33261 0.33904 0.34438 0.34565 0.34632 Eigenvalues --- 0.34680 0.34756 0.34936 0.35403 0.35490 Eigenvalues --- 0.35497 0.35509 0.35543 0.35580 0.35619 Eigenvalues --- 0.35707 0.35909 0.36208 0.36323 0.37270 Eigenvalues --- 0.39101 0.39363 0.40021 0.42038 0.42557 Eigenvalues --- 0.43026 0.43998 0.45751 0.45840 0.46494 Eigenvalues --- 0.46789 0.46889 0.47105 0.47447 0.47575 Eigenvalues --- 0.48066 0.49317 0.49925 0.51013 0.52047 Eigenvalues --- 0.53007 0.53523 0.54117 0.56206 0.60004 Eigenvalues --- 0.64774 0.68452 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.63701937D-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: 0.43349 0.56651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 -0.00000 0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 0.00000 2.11063 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08176 0.00000 -0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -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 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.747516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963007 7.947861 6.665241 2 9 0 -2.011088 10.803279 2.889611 3 9 0 2.350942 9.528691 -0.056986 4 8 0 1.107020 8.410710 4.442778 5 7 0 1.133980 11.171136 5.057318 6 7 0 2.182976 10.901991 5.860193 7 7 0 2.700867 12.556662 4.412172 8 7 0 -0.483136 7.355946 6.490739 9 7 0 3.712748 4.224435 12.038964 10 6 0 3.095324 11.756968 5.438409 11 6 0 1.461320 12.153725 4.198998 12 6 0 -0.086787 10.393099 5.138053 13 6 0 -0.044951 9.172883 4.182941 14 6 0 -1.330277 8.308137 4.366302 15 6 0 -1.303716 7.079552 3.447148 16 6 0 -1.463335 7.861026 5.798934 17 6 0 -2.194658 7.256172 8.036040 18 6 0 -0.876015 7.013168 7.769764 19 6 0 2.938076 4.697796 11.320197 20 6 0 0.107446 6.424292 8.696810 21 6 0 -0.143001 6.371727 10.074298 22 6 0 0.779598 5.803410 10.938321 23 6 0 1.975737 5.285371 10.427478 24 6 0 2.242358 5.339947 9.055131 25 6 0 1.310117 5.907355 8.199175 26 6 0 0.061346 9.664370 2.744311 27 6 0 1.175577 9.352830 1.966136 28 6 0 1.266269 9.841966 0.672081 29 6 0 0.287218 10.640513 0.103483 30 6 0 -0.829293 10.957342 0.870818 31 6 0 -0.919825 10.467431 2.162855 32 1 0 4.075935 11.809920 5.889634 33 1 0 0.773188 12.537897 3.458349 34 1 0 0.973112 7.974699 5.303980 35 1 0 -2.195467 8.928496 4.118926 36 1 0 -2.751155 7.051776 8.938635 37 1 0 -1.057082 6.792232 10.479419 38 1 0 0.584382 5.765853 12.003949 39 1 0 3.171306 4.937177 8.667587 40 1 0 1.505733 5.947100 7.133909 41 1 0 1.965760 8.735914 2.374027 42 1 0 0.400660 11.001987 -0.911401 43 1 0 -1.628461 11.578187 0.483451 44 1 0 -0.935180 11.038182 4.903915 45 1 0 -0.171148 10.053150 6.171762 46 1 0 -0.415871 6.478987 3.655743 47 1 0 -2.191656 6.465487 3.611392 48 1 0 -1.283247 7.386174 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828555 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660332 4.226028 4.800531 0.000000 5 N 5.455293 3.837411 5.507697 2.828133 0.000000 6 N 5.987999 5.140454 6.076773 3.061573 1.348124 7 N 7.641782 5.253100 5.409661 4.441869 2.188842 8 N 2.555499 5.214103 7.458252 2.799155 4.384682 9 N 9.343795 12.639389 13.277864 9.056311 10.180868 10 C 7.260702 5.786306 5.976512 4.017721 2.082138 11 C 6.583792 3.949154 5.078940 3.767641 1.345119 12 C 4.072363 2.987754 5.803288 2.416288 1.449873 13 C 4.022132 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882738 2.440653 3.840160 15 C 3.723349 3.831105 5.624390 2.928295 5.027531 16 C 1.734083 4.173853 7.184818 2.957708 4.272338 17 C 1.716941 6.253111 9.556354 5.014536 5.939660 18 C 2.539520 6.282454 8.831711 4.117571 5.355944 19 C 8.188670 11.525881 12.374270 8.027290 9.185997 20 C 3.984497 7.575439 9.555078 4.800187 6.068954 21 C 4.696626 8.645699 10.900875 6.118335 7.059397 22 C 6.071653 9.877669 11.715102 7.006946 7.970211 23 C 6.755329 10.156846 11.316825 6.807279 8.011829 24 C 6.293537 9.271107 10.029359 5.656180 7.156380 25 C 4.977571 7.949337 9.075329 4.518690 6.132673 26 C 5.240879 2.369221 3.620487 2.355820 2.961569 27 C 6.417430 3.620973 2.346366 2.650668 3.586554 28 C 7.575776 4.072179 1.343947 4.036336 4.584157 29 C 7.801987 3.615414 2.349650 4.947077 5.053617 30 C 6.869138 2.344334 3.607736 4.795158 4.628923 31 C 5.549262 1.353449 4.062862 3.679165 3.618181 32 H 8.066212 6.860416 6.598628 4.739459 3.123442 33 H 6.731399 3.329347 4.888989 4.256080 2.134223 34 H 4.164948 4.768175 5.749196 0.974528 3.209973 35 H 2.834517 2.249449 6.202283 3.358483 4.122527 36 H 2.452788 7.156268 10.634271 6.078236 6.864986 37 H 4.417690 8.637349 11.406957 6.613913 7.305801 38 H 6.771036 10.732347 12.757188 8.027436 8.819003 39 H 7.120632 9.728996 9.893087 5.846000 7.486453 40 H 4.918571 7.346058 8.077818 3.670223 5.633913 41 H 6.582424 4.511668 2.585862 2.263388 3.717823 42 H 8.834447 4.505964 2.589252 5.990066 6.015976 43 H 7.292106 2.556657 4.508675 5.761253 5.358827 44 H 4.094440 2.295687 6.139031 3.359589 2.079094 45 H 3.531323 3.836742 6.740423 2.705681 2.048228 46 H 4.207443 4.672385 5.544394 2.582668 5.136410 47 H 3.481151 4.401138 6.593589 3.918719 5.940849 48 H 4.619322 3.528043 4.881541 3.307596 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481091 6.442496 0.000000 9 N 9.225355 11.340982 7.628539 0.000000 10 C 1.319571 1.359510 5.769036 10.034321 0.000000 11 C 2.201634 1.320710 5.661420 11.375748 2.088905 12 C 2.435627 3.602626 3.348306 10.005572 3.475080 13 C 3.281256 4.363716 2.969714 10.016214 4.256175 14 C 4.615488 5.856807 2.477408 10.048804 5.712250 15 C 5.708839 6.853224 3.164363 10.350648 6.722715 16 C 4.748348 6.427494 1.301726 8.885641 6.007472 17 C 6.098359 8.074266 2.308077 7.753210 7.415441 18 C 5.303473 7.402556 1.381215 6.860018 6.611384 19 C 8.299028 10.466081 6.487998 1.157935 9.189781 20 C 5.692452 7.917696 2.466478 5.385868 6.926906 21 C 6.610003 8.854415 3.731792 4.830899 7.808908 22 C 7.331601 9.585838 4.877073 3.508269 8.429500 23 C 7.242200 9.464745 5.082445 2.596090 8.247779 24 C 6.414631 8.593501 4.250726 3.508515 7.415281 25 C 5.583826 7.777458 2.869308 4.832063 6.710199 26 C 3.967586 4.256076 4.434073 11.371729 4.565321 27 C 4.310270 4.309772 5.216407 11.584452 4.639179 28 C 5.374059 4.839000 6.564869 12.913092 5.452574 29 C 6.066463 5.297369 7.223494 13.976982 6.131343 30 C 5.828438 5.249860 6.683816 13.809043 6.074941 31 C 4.846289 4.746969 5.348142 12.568742 5.339811 32 H 2.099642 2.152052 6.401901 9.771681 1.080743 33 H 3.229944 2.150831 6.134032 12.303723 3.150048 34 H 3.215926 4.977433 1.977855 8.181082 4.339057 35 H 5.108566 6.101120 3.321218 10.943592 6.142781 36 H 6.974713 8.973137 3.350915 7.706357 8.280806 37 H 6.980354 9.174002 4.068999 5.637113 8.203832 38 H 8.165853 10.403349 5.836392 3.487674 9.236050 39 H 6.666128 8.739932 4.893266 3.488173 7.546053 40 H 5.160616 7.247241 2.520737 5.647836 6.257483 41 H 4.110039 4.392326 4.984850 10.808165 4.448946 42 H 7.002937 6.004031 8.298577 14.987231 6.939113 43 H 6.625227 5.927506 7.431460 14.701567 6.848190 44 H 3.264339 3.970948 4.034999 10.905930 4.128838 45 H 2.521806 4.196689 2.733860 9.136883 3.756414 46 H 5.583598 6.871998 2.968296 9.612850 6.585095 47 H 6.623977 7.853689 3.464476 10.531300 7.699995 48 H 6.029570 6.830818 4.169370 11.308669 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956864 2.518773 1.506667 2.483360 17 C 7.216308 4.762538 4.810551 3.914175 4.677917 18 C 6.681230 4.355769 4.268529 3.669721 4.344231 19 C 10.415525 8.933375 8.936738 8.922447 9.254754 20 C 7.408757 5.334221 5.287059 4.936519 5.475372 21 C 8.397886 6.367190 6.524123 6.143331 6.765160 22 C 9.284918 7.447078 7.593971 7.342796 7.879493 23 C 9.286166 7.636813 7.628249 7.536889 7.918264 24 C 8.403548 6.804613 6.607679 6.599923 6.859325 25 C 7.418990 5.607469 5.350703 5.237018 5.548688 26 C 3.205142 2.506589 1.523979 2.531173 3.006436 27 C 3.593374 3.568862 2.536984 3.623739 3.675334 28 C 4.221543 4.698874 3.806982 4.768853 4.683669 29 C 4.521235 5.054501 4.348131 5.121317 5.137276 30 C 4.213671 4.367949 3.843129 4.414486 4.679723 31 C 3.557994 3.090514 2.553822 3.112266 3.643419 32 H 3.132516 4.460998 5.181550 6.618924 7.568538 33 H 1.081515 2.856767 3.538036 4.810386 5.840135 34 H 4.350125 2.645671 1.931017 2.509188 3.071329 35 H 4.876536 2.762284 2.165304 1.092975 2.159884 36 H 8.138735 5.719068 5.868498 4.950108 5.679110 37 H 8.633171 6.514438 6.807169 6.304189 7.042458 38 H 10.123793 8.306768 8.554068 8.274223 8.860562 39 H 8.658574 7.269104 6.956836 7.080160 7.201984 40 H 6.865702 5.127033 4.638805 4.612711 4.771547 41 H 3.907225 3.820870 2.739721 3.875051 3.818979 42 H 5.344874 6.099527 5.431068 6.173096 6.106336 43 H 4.866547 5.044453 4.688199 5.085142 5.396913 44 H 2.735792 1.091203 2.188984 2.810387 4.234234 45 H 3.311973 1.091438 2.178579 2.765562 4.189095 46 H 6.001802 4.198310 2.769945 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169613 1.092012 48 H 5.788116 4.239773 2.812161 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939389 3.765114 2.454976 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861013 6.236295 5.758706 10.319315 6.777350 27 C 4.886683 7.252461 6.585221 10.595952 7.417493 28 C 6.136733 8.537696 7.935275 11.943191 8.798844 29 C 6.574811 8.974349 8.560526 12.967559 9.573615 30 C 5.854529 8.179444 7.946959 12.750079 9.092424 31 C 4.506642 6.814080 6.585688 11.490388 7.752085 32 H 6.803345 8.041394 7.146015 9.020424 7.254938 33 H 5.688013 7.593417 7.199361 11.312054 8.078418 34 H 2.488811 4.244432 3.228607 7.126994 3.829417 35 H 2.120834 4.259161 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818122 2.734852 2.724670 4.588557 2.160833 38 H 6.861859 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027456 2.685802 4.597540 2.150716 41 H 4.924847 7.180328 6.336996 9.863354 6.983876 42 H 7.639941 10.041091 9.638630 13.992615 10.647017 43 H 6.488367 8.720206 8.631102 13.624540 9.850648 44 H 3.342802 5.069526 4.941389 9.816887 6.063093 45 H 2.571800 3.923418 3.505986 8.053165 4.429683 46 H 2.756896 4.791148 4.173996 8.553680 5.068452 47 H 2.695055 4.494742 4.395785 9.426800 5.581133 48 H 3.437681 5.711751 5.399108 10.229134 6.520890 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038156 9.086511 9.048291 7.955117 6.740188 27 C 8.738873 9.656877 9.422249 8.215540 7.123214 28 C 10.120785 11.042756 10.790444 9.565378 8.493541 29 C 10.854711 11.875761 11.752170 10.585394 9.433416 30 C 10.305479 11.423929 11.461640 10.391013 9.153375 31 C 8.942548 10.082159 10.175560 9.153904 7.886958 32 H 8.055109 8.510772 8.220256 7.432559 6.915490 33 H 9.090204 10.064955 10.129857 9.235415 8.168709 34 H 5.154722 6.041336 5.872646 4.756473 3.573463 35 H 6.798245 8.069778 8.394589 7.545734 6.169672 36 H 2.924836 4.245394 5.261211 5.280066 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326489 9.129824 8.761531 7.499750 6.508684 42 H 11.934003 12.945451 12.795731 11.609578 10.477833 43 H 11.013544 12.184051 12.307455 11.285946 10.016286 44 H 7.009722 8.170517 8.489877 7.732995 6.498114 45 H 5.365021 6.456337 6.741806 6.029354 4.846872 46 H 6.425247 7.410903 7.280171 6.125110 4.893728 47 H 6.780482 7.934140 8.075820 7.110669 5.798421 48 H 7.825591 8.926418 8.915786 7.805215 6.523404 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462893 6.244191 7.014373 7.069417 33 H 3.045279 3.540235 3.908256 3.884760 3.429492 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022250 4.969788 5.021803 4.066061 36 H 7.287350 8.326453 9.605248 10.008529 9.167153 37 H 8.326581 9.166101 10.530087 11.147935 10.474982 38 H 10.060462 10.675842 12.061961 12.863580 12.365138 39 H 8.191666 8.269847 9.571533 10.685966 10.631876 40 H 5.930676 6.197893 7.548679 8.540479 8.353513 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990770 4.917900 4.969562 4.035297 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347403 3.694110 4.800153 5.516446 5.289839 47 H 4.007580 4.730948 5.656625 5.990082 5.435397 48 H 2.667839 3.178191 3.938668 4.280929 3.910828 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967839 4.926367 0.000000 35 H 2.796748 7.125201 4.719856 3.514823 0.000000 36 H 7.805874 8.862591 8.517749 5.285138 5.201968 37 H 9.093468 8.520046 9.255159 5.683756 6.805543 38 H 11.009750 9.279361 10.905205 7.065387 8.938873 39 H 9.467450 7.467930 9.521453 5.037107 8.088461 40 H 7.143396 6.521259 7.581884 2.782712 5.628297 41 H 3.371846 5.124631 4.129534 3.185816 4.516368 42 H 3.388286 7.772674 4.646774 6.937084 6.028551 43 H 2.134559 7.862610 3.941951 6.556737 4.534207 44 H 2.799893 5.165122 2.693943 3.631330 2.579788 45 H 4.099205 4.604731 3.798466 2.526329 3.094648 46 H 4.288400 7.320207 6.177638 2.623568 3.062939 47 H 4.442001 8.546113 6.759281 3.893370 2.514760 48 H 3.111587 7.776572 5.647252 3.725129 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304618 0.000000 38 H 4.709092 2.464152 0.000000 39 H 6.294485 4.960164 4.302348 0.000000 40 H 4.753782 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866389 10.171768 7.449338 5.535846 42 H 11.070742 12.231019 13.937615 11.671135 9.565567 43 H 9.656034 11.097351 13.092050 11.581056 9.260718 44 H 5.955516 7.009222 8.973126 8.261399 6.070424 45 H 4.829107 5.474885 7.277784 6.601085 4.538425 46 H 5.804359 6.860891 8.438104 6.353234 4.009127 47 H 5.388534 6.968775 8.867406 7.527430 5.132986 48 H 6.710720 8.105401 9.918117 8.070697 5.680578 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966882 4.506966 0.000000 45 H 4.552393 7.169271 6.066826 1.778052 0.000000 46 H 3.522596 6.479433 6.126635 4.755404 4.377771 47 H 4.895919 6.910542 6.020042 4.915169 4.848636 48 H 3.518305 5.183457 4.621836 4.442190 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901459274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000011 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000002935 -0.000001253 2 9 -0.000000981 -0.000001305 -0.000000256 3 9 0.000001024 0.000002849 0.000000888 4 8 0.000000424 0.000000846 0.000000249 5 7 -0.000002060 0.000000773 0.000000841 6 7 -0.000002036 0.000001420 0.000001156 7 7 -0.000002896 0.000002092 0.000001648 8 7 0.000000565 -0.000000834 -0.000000478 9 7 0.000001281 0.000001259 0.000000142 10 6 -0.000002562 0.000002234 0.000001661 11 6 -0.000002582 0.000001165 0.000001207 12 6 -0.000001343 -0.000000281 0.000000250 13 6 -0.000000123 -0.000000002 0.000000029 14 6 0.000000576 -0.000001059 -0.000000601 15 6 0.000001830 -0.000000883 -0.000000862 16 6 0.000000470 -0.000001564 -0.000000711 17 6 0.000000203 -0.000002652 -0.000001132 18 6 0.000000475 -0.000001497 -0.000000782 19 6 0.000001152 0.000000782 0.000000023 20 6 0.000000618 -0.000000910 -0.000000531 21 6 0.000000223 -0.000001453 -0.000000670 22 6 0.000000413 -0.000000891 -0.000000479 23 6 0.000000921 0.000000238 -0.000000201 24 6 0.000001359 0.000000756 -0.000000069 25 6 0.000001207 0.000000186 -0.000000229 26 6 -0.000000008 0.000000382 0.000000171 27 6 0.000000501 0.000001454 0.000000470 28 6 0.000000485 0.000001845 0.000000602 29 6 0.000000088 0.000001151 0.000000455 30 6 -0.000000438 0.000000085 0.000000171 31 6 -0.000000478 -0.000000263 0.000000007 32 1 -0.000002774 0.000002915 0.000001979 33 1 -0.000002558 0.000000803 0.000001055 34 1 0.000000494 0.000000546 0.000000073 35 1 0.000000105 -0.000001728 -0.000000749 36 1 0.000000032 -0.000003275 -0.000001346 37 1 -0.000000284 -0.000002248 -0.000000847 38 1 0.000000056 -0.000001277 -0.000000542 39 1 0.000001834 0.000001582 0.000000148 40 1 0.000001525 0.000000577 -0.000000186 41 1 0.000000847 0.000002007 0.000000583 42 1 0.000000111 0.000001479 0.000000580 43 1 -0.000000814 -0.000000468 0.000000037 44 1 -0.000001851 -0.000000892 0.000000116 45 1 -0.000001484 -0.000000570 0.000000180 46 1 0.000002242 -0.000000193 -0.000000709 47 1 0.000002267 -0.000001629 -0.000001294 48 1 0.000001931 -0.000000618 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001240 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 0.000000035 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 27 59 DE= -2.82D-11 DEPred=-1.75D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00261 0.00326 0.00350 0.00651 Eigenvalues --- 0.00721 0.00900 0.01060 0.01407 0.01654 Eigenvalues --- 0.01755 0.01810 0.01906 0.02027 0.02102 Eigenvalues --- 0.02149 0.02156 0.02187 0.02196 0.02199 Eigenvalues --- 0.02209 0.02216 0.02227 0.02234 0.02243 Eigenvalues --- 0.02248 0.02269 0.02273 0.02293 0.02389 Eigenvalues --- 0.02492 0.02723 0.03142 0.03850 0.04533 Eigenvalues --- 0.04885 0.04972 0.05178 0.05434 0.05565 Eigenvalues --- 0.05664 0.05933 0.06730 0.06951 0.07587 Eigenvalues --- 0.07684 0.08448 0.08737 0.09433 0.12725 Eigenvalues --- 0.14473 0.15602 0.15632 0.15962 0.15977 Eigenvalues --- 0.15989 0.15995 0.16001 0.16002 0.16008 Eigenvalues --- 0.16016 0.16037 0.16321 0.17226 0.17954 Eigenvalues --- 0.19083 0.19930 0.21682 0.21995 0.22139 Eigenvalues --- 0.22740 0.22958 0.23036 0.23608 0.23917 Eigenvalues --- 0.24213 0.24617 0.24769 0.24866 0.24941 Eigenvalues --- 0.25117 0.25202 0.25877 0.26198 0.27588 Eigenvalues --- 0.27858 0.29402 0.30363 0.30524 0.31022 Eigenvalues --- 0.33240 0.33909 0.34275 0.34560 0.34579 Eigenvalues --- 0.34694 0.34740 0.34947 0.35396 0.35492 Eigenvalues --- 0.35503 0.35518 0.35545 0.35586 0.35622 Eigenvalues --- 0.35702 0.35914 0.36183 0.36290 0.37608 Eigenvalues --- 0.39084 0.39411 0.40105 0.42000 0.42560 Eigenvalues --- 0.43018 0.44019 0.45764 0.45823 0.46370 Eigenvalues --- 0.46808 0.46967 0.47140 0.47432 0.47555 Eigenvalues --- 0.48073 0.49440 0.50072 0.51376 0.52075 Eigenvalues --- 0.53045 0.53517 0.54133 0.56224 0.60018 Eigenvalues --- 0.64684 0.68418 1.30234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.72678889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29642989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.169469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947812 6.665225 2 9 0 -2.011084 10.803298 2.889622 3 9 0 2.350924 9.528680 -0.056996 4 8 0 1.107011 8.410699 4.442770 5 7 0 1.133998 11.171117 5.057323 6 7 0 2.182988 10.901960 5.860202 7 7 0 2.700905 12.556622 4.412180 8 7 0 -0.483138 7.355958 6.490740 9 7 0 3.712768 4.224495 12.038977 10 6 0 3.095349 11.756925 5.438419 11 6 0 1.461354 12.153701 4.199004 12 6 0 -0.086778 10.393096 5.138054 13 6 0 -0.044955 9.172882 4.182939 14 6 0 -1.330287 8.308145 4.366302 15 6 0 -1.303741 7.079566 3.447139 16 6 0 -1.463343 7.861022 5.798931 17 6 0 -2.194673 7.256125 8.036024 18 6 0 -0.876021 7.013156 7.769758 19 6 0 2.938091 4.697844 11.320207 20 6 0 0.107444 6.424296 8.696808 21 6 0 -0.143018 6.371704 10.074291 22 6 0 0.779585 5.803401 10.938318 23 6 0 1.975746 5.285403 10.427483 24 6 0 2.242383 5.340007 9.055141 25 6 0 1.310137 5.907400 8.199181 26 6 0 0.061341 9.664371 2.744311 27 6 0 1.175566 9.352824 1.966131 28 6 0 1.266257 9.841962 0.672076 29 6 0 0.287211 10.640519 0.103485 30 6 0 -0.829295 10.957356 0.870825 31 6 0 -0.919826 10.467443 2.162861 32 1 0 4.075959 11.809864 5.889647 33 1 0 0.773229 12.537881 3.458352 34 1 0 0.973106 7.974693 5.303975 35 1 0 -2.195473 8.928512 4.118935 36 1 0 -2.751175 7.051706 8.938611 37 1 0 -1.057116 6.792177 10.479407 38 1 0 0.584357 5.765823 12.003943 39 1 0 3.171347 4.937269 8.667603 40 1 0 1.505766 5.947165 7.133918 41 1 0 1.965746 8.735901 2.374017 42 1 0 0.400652 11.001995 -0.911399 43 1 0 -1.628459 11.578209 0.483462 44 1 0 -0.935163 11.038189 4.903916 45 1 0 -0.171146 10.053145 6.171763 46 1 0 -0.415897 6.478994 3.655724 47 1 0 -2.191683 6.465505 3.611386 48 1 0 -1.283278 7.386194 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455333 3.837415 5.507701 2.828129 0.000000 6 N 5.988031 5.140458 6.076786 3.061572 1.348124 7 N 7.641822 5.253110 5.409663 4.441859 2.188842 8 N 2.555499 5.214098 7.458249 2.799149 4.384662 9 N 9.343796 12.639375 13.277859 9.056303 10.180820 10 C 7.260737 5.786313 5.976524 4.017715 2.082138 11 C 6.583836 3.949163 5.078938 3.767632 1.345119 12 C 4.072403 2.987752 5.803288 2.416289 1.449873 13 C 4.022148 2.862968 4.883020 1.405511 2.479399 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723325 3.831101 5.624384 2.928296 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272340 17 C 1.716941 6.253126 9.556355 5.014542 5.939686 18 C 2.539520 6.282457 8.831710 4.117571 5.355943 19 C 8.188670 11.525869 12.374267 8.027283 9.185953 20 C 3.984497 7.575436 9.555076 4.800184 6.068936 21 C 4.696626 8.645702 10.900882 6.118342 7.059399 22 C 6.071652 9.877667 11.715107 7.006950 7.970200 23 C 6.755329 10.156836 11.316822 6.807273 8.011791 24 C 6.293538 9.271092 10.029347 5.656163 7.156320 25 C 4.977572 7.949323 9.075317 4.518671 6.132619 26 C 5.240891 2.369221 3.620487 2.355820 2.961571 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584161 29 C 7.801996 3.615414 2.349650 4.947077 5.053622 30 C 6.869151 2.344334 3.607736 4.795158 4.628929 31 C 5.549278 1.353449 4.062862 3.679164 3.618185 32 H 8.066243 6.860423 6.598645 4.739455 3.123442 33 H 6.731446 3.329358 4.888976 4.256069 2.134222 34 H 4.164956 4.768174 5.749197 0.974528 3.209961 35 H 2.834520 2.249451 6.202284 3.358482 4.122527 36 H 2.452788 7.156287 10.634273 6.078244 6.865021 37 H 4.417688 8.637359 11.406971 6.613928 7.305826 38 H 6.771035 10.732349 12.757198 8.027445 8.819005 39 H 7.120634 9.728974 9.893067 5.845974 7.486373 40 H 4.918573 7.346040 8.077796 3.670188 5.633838 41 H 6.582427 4.511668 2.585862 2.263388 3.717824 42 H 8.834455 4.505964 2.589252 5.990065 6.015982 43 H 7.292122 2.556657 4.508675 5.761253 5.358833 44 H 4.094492 2.295683 6.139026 3.359589 2.079094 45 H 3.531364 3.836737 6.740426 2.705685 2.048228 46 H 4.207420 4.672380 5.544382 2.582668 5.136407 47 H 3.481111 4.401137 6.593583 3.918719 5.940848 48 H 4.619300 3.528036 4.881538 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481065 6.442472 0.000000 9 N 9.225293 11.340910 7.628540 0.000000 10 C 1.319571 1.359510 5.769009 10.034245 0.000000 11 C 2.201634 1.320710 5.661400 11.375692 2.088905 12 C 2.435627 3.602626 3.348293 10.005544 3.475080 13 C 3.281257 4.363713 2.969708 10.016204 4.256174 14 C 4.615486 5.856805 2.477409 10.048807 5.712247 15 C 5.708839 6.853220 3.164378 10.350674 6.722713 16 C 4.748345 6.427495 1.301726 8.885641 6.007470 17 C 6.098379 8.074292 2.308077 7.753210 7.415462 18 C 5.303465 7.402550 1.381215 6.860018 6.611374 19 C 8.298970 10.466016 6.487998 1.157935 9.189710 20 C 5.692424 7.917670 2.466479 5.385868 6.926875 21 C 6.609998 8.854412 3.731792 4.830899 7.808901 22 C 7.331583 9.585819 4.877074 3.508269 8.429477 23 C 7.242149 9.464689 5.082445 2.596090 8.247718 24 C 6.414553 8.593419 4.250726 3.508515 7.415191 25 C 5.583756 7.777388 2.869308 4.832063 6.710122 26 C 3.967592 4.256078 4.434069 11.371719 4.565327 27 C 4.310279 4.309772 5.216404 11.584446 4.639187 28 C 5.374071 4.839005 6.564866 12.913086 5.452585 29 C 6.066474 5.297379 7.223491 13.976973 6.131356 30 C 5.828447 5.249872 6.683812 13.809032 6.074953 31 C 4.846296 4.746978 5.348138 12.568731 5.339820 32 H 2.099642 2.152052 6.401872 9.771591 1.080743 33 H 3.229944 2.150831 6.134017 12.303674 3.150048 34 H 3.215912 4.977415 1.977850 8.181075 4.339040 35 H 5.108564 6.101122 3.321217 10.943590 6.142781 36 H 6.974741 8.973174 3.350915 7.706357 8.280837 37 H 6.980376 9.174028 4.069000 5.637113 8.203855 38 H 8.165849 10.403345 5.836393 3.487675 9.236043 39 H 6.666026 8.739822 4.893266 3.488172 7.545933 40 H 5.160521 7.247146 2.520737 5.647836 6.257379 41 H 4.110048 4.392320 4.984846 10.808160 4.448950 42 H 7.002950 6.004042 8.298574 14.987223 6.939129 43 H 6.625237 5.927521 7.431457 14.701555 6.848204 44 H 3.264338 3.970948 4.034992 10.905906 4.128838 45 H 2.521805 4.196689 2.733845 9.136856 3.756414 46 H 5.583597 6.871990 2.968317 9.612885 6.585090 47 H 6.623975 7.853687 3.464494 10.531332 7.699992 48 H 6.029573 6.830817 4.169383 11.308697 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551061 1.534591 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762566 4.810562 3.914175 4.677905 18 C 6.681228 4.355773 4.268530 3.669722 4.344236 19 C 10.415474 8.933349 8.936728 8.922449 9.254778 20 C 7.408738 5.334212 5.287056 4.936521 5.475385 21 C 8.397887 6.367196 6.524128 6.143333 6.765167 22 C 9.284906 7.447076 7.593972 7.342799 7.879505 23 C 9.286123 7.636791 7.628240 7.536891 7.918286 24 C 8.403482 6.804577 6.607661 6.599925 6.859354 25 C 7.418933 5.607436 5.350686 5.237019 5.548714 26 C 3.205141 2.506589 1.523979 2.531173 3.006432 27 C 3.593370 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698874 3.806981 4.768852 4.683663 29 C 4.521240 5.054501 4.348131 5.121317 5.137270 30 C 4.213678 4.367948 3.843129 4.414485 4.679717 31 C 3.558000 3.090513 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181550 6.618921 7.568536 33 H 1.081515 2.856767 3.538032 4.810387 5.840131 34 H 4.350110 2.645667 1.931016 2.509191 3.071339 35 H 4.876540 2.762282 2.165304 1.092975 2.159884 36 H 8.138773 5.719102 5.868511 4.950108 5.679093 37 H 8.633198 6.514462 6.807182 6.304191 7.042457 38 H 10.123794 8.306774 8.554074 8.274226 8.860571 39 H 8.658485 7.269054 6.956811 7.080162 7.202020 40 H 6.865624 5.126984 4.638777 4.612712 4.771582 41 H 3.907218 3.820871 2.739721 3.875050 3.818976 42 H 5.344879 6.099527 5.431068 6.173096 6.106329 43 H 4.866557 5.044452 4.688199 5.085142 5.396907 44 H 2.735793 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001794 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319306 6.777348 27 C 4.886683 7.252465 6.585221 10.595946 7.417491 28 C 6.136732 8.537700 7.935275 11.943185 8.798842 29 C 6.574812 8.974355 8.560526 12.967552 9.573613 30 C 5.854531 8.179453 7.946960 12.750070 9.092422 31 C 4.506644 6.814091 6.585690 11.490378 7.752083 32 H 6.803340 8.041411 7.146001 9.020341 7.254902 33 H 5.688019 7.593449 7.199363 11.312010 8.078404 34 H 2.488812 4.244438 3.228608 7.126987 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776327 4.027458 2.685803 4.597540 2.150716 41 H 4.924845 7.180331 6.336996 9.863350 6.983874 42 H 7.639942 10.041097 9.638631 13.992609 10.647016 43 H 6.488370 8.720217 8.631105 13.624530 9.850646 44 H 3.342815 5.069563 4.941400 9.816866 6.063091 45 H 2.571805 3.923449 3.505991 8.053141 4.429674 46 H 2.756897 4.791138 4.174005 8.553714 5.068472 47 H 2.695052 4.494720 4.395787 9.426830 5.581148 48 H 3.437681 5.711740 5.399113 10.229160 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086513 9.048284 7.955102 6.740174 27 C 8.738879 9.656881 9.422244 8.215526 7.123200 28 C 10.120791 11.042760 10.790439 9.565365 8.493528 29 C 10.854716 11.875764 11.752164 10.585380 9.433403 30 C 10.305483 11.423930 11.461633 10.390998 9.153362 31 C 8.942552 10.082159 10.175552 9.153889 7.886944 32 H 8.055098 8.510744 8.220185 7.432456 6.915404 33 H 9.090209 10.064947 10.129821 9.235358 8.168660 34 H 5.154728 6.041339 5.872640 4.756457 3.573445 35 H 6.798243 8.069776 8.394587 7.545732 6.169670 36 H 2.924834 4.245393 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129830 8.761527 7.499736 6.508670 42 H 11.934009 12.945453 12.795725 11.609565 10.477821 43 H 11.013547 12.184051 12.307447 11.285931 10.016274 44 H 7.009733 8.170518 8.489860 7.732965 6.498088 45 H 5.365028 6.456335 6.741785 6.029317 4.846837 46 H 6.425261 7.410923 7.280201 6.125148 4.893763 47 H 6.780485 7.934152 8.075846 7.110707 5.798456 48 H 7.825599 8.926431 8.915809 7.805244 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244206 7.014389 7.069431 33 H 3.045274 3.540223 3.908246 3.884756 3.429495 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066064 36 H 7.287360 8.326459 9.605253 10.008537 9.167164 37 H 8.326594 9.166114 10.530100 11.147947 10.474993 38 H 10.060468 10.675850 12.061970 12.863587 12.365143 39 H 8.191644 8.269825 9.571512 10.685945 10.631855 40 H 5.930652 6.197868 7.548656 8.540459 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694101 4.800142 5.516435 5.289829 47 H 4.007578 4.730945 5.656621 5.990077 5.435394 48 H 2.667837 3.178190 3.938664 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967821 4.926353 0.000000 35 H 2.796750 7.125200 4.719863 3.514824 0.000000 36 H 7.805888 8.862618 8.517791 5.285144 5.201969 37 H 9.093479 8.520067 9.255187 5.683770 6.805541 38 H 11.009755 9.279350 10.905208 7.065395 8.938871 39 H 9.467428 7.467793 9.521374 5.037083 8.088459 40 H 7.143375 6.521146 7.581815 2.782676 5.628297 41 H 3.371846 5.124637 4.129519 3.185817 4.516369 42 H 3.388286 7.772693 4.646771 6.937084 6.028553 43 H 2.134559 7.862625 3.941959 6.556737 4.534210 44 H 2.799888 5.165122 2.693944 3.631328 2.579790 45 H 4.099203 4.604731 3.798467 2.526327 3.094641 46 H 4.288393 7.320202 6.177628 2.623581 3.062939 47 H 4.441998 8.546109 6.759280 3.893379 2.514761 48 H 3.111581 7.776575 5.647246 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709090 2.464153 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257103 8.866404 10.171779 7.449316 5.535819 42 H 11.070749 12.231031 13.937622 11.671115 9.565548 43 H 9.656047 11.097362 13.092053 11.581035 9.260700 44 H 5.955561 7.009250 8.973136 8.261355 6.070384 45 H 4.829144 5.474911 7.277791 6.601036 4.538375 46 H 5.804344 6.860896 8.438121 6.353280 4.009172 47 H 5.388506 6.968764 8.867411 7.527479 5.133034 48 H 6.710705 8.105402 9.918127 8.070733 5.680611 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506961 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522588 6.479422 6.126626 4.755406 4.377775 47 H 4.895916 6.910537 6.020038 4.915172 4.848636 48 H 3.518307 5.183449 4.621827 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903844893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000020 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2824 1535. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 -0.000002903 -0.000001192 2 9 -0.000001050 -0.000001322 -0.000000280 3 9 0.000000997 0.000002889 0.000000919 4 8 0.000000482 0.000000868 0.000000246 5 7 -0.000002311 0.000000920 0.000000758 6 7 -0.000001719 0.000001228 0.000001393 7 7 -0.000003207 0.000002054 0.000001758 8 7 0.000000687 -0.000001028 -0.000000777 9 7 0.000001295 0.000001193 0.000000189 10 6 -0.000002614 0.000002349 0.000001520 11 6 -0.000002182 0.000001320 0.000001000 12 6 -0.000001440 -0.000000413 0.000000238 13 6 -0.000000127 -0.000000097 0.000000077 14 6 0.000000606 -0.000001059 -0.000000500 15 6 0.000001757 -0.000000922 -0.000000894 16 6 0.000000076 -0.000001404 -0.000000905 17 6 0.000000145 -0.000002487 -0.000001144 18 6 0.000000294 -0.000001585 -0.000000372 19 6 0.000001029 0.000000906 -0.000000153 20 6 0.000000625 -0.000000870 -0.000000567 21 6 0.000000229 -0.000001408 -0.000000582 22 6 0.000000406 -0.000000820 -0.000000505 23 6 0.000001030 0.000000142 -0.000000069 24 6 0.000001308 0.000000690 -0.000000071 25 6 0.000001322 0.000000111 -0.000000259 26 6 0.000000034 0.000000392 0.000000099 27 6 0.000000474 0.000001457 0.000000497 28 6 0.000000553 0.000001816 0.000000563 29 6 0.000000070 0.000001172 0.000000455 30 6 -0.000000461 0.000000077 0.000000162 31 6 -0.000000447 -0.000000275 -0.000000035 32 1 -0.000002831 0.000002907 0.000001998 33 1 -0.000002538 0.000000794 0.000001134 34 1 0.000000499 0.000000579 0.000000084 35 1 0.000000146 -0.000001757 -0.000000729 36 1 0.000000064 -0.000003240 -0.000001355 37 1 -0.000000237 -0.000002205 -0.000000837 38 1 0.000000059 -0.000001222 -0.000000542 39 1 0.000001810 0.000001521 0.000000120 40 1 0.000001519 0.000000532 -0.000000221 41 1 0.000000850 0.000002027 0.000000607 42 1 0.000000119 0.000001477 0.000000578 43 1 -0.000000835 -0.000000477 0.000000035 44 1 -0.000001833 -0.000000905 0.000000179 45 1 -0.000001462 -0.000000563 0.000000202 46 1 0.000002257 -0.000000199 -0.000000711 47 1 0.000002302 -0.000001615 -0.000001310 48 1 0.000001942 -0.000000644 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003240 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000113 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 27 60 DE= -3.27D-11 DEPred=-1.17D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00179 0.00261 0.00340 0.00634 Eigenvalues --- 0.00730 0.00928 0.01116 0.01435 0.01651 Eigenvalues --- 0.01783 0.01854 0.01913 0.02026 0.02102 Eigenvalues --- 0.02149 0.02157 0.02192 0.02197 0.02198 Eigenvalues --- 0.02210 0.02214 0.02226 0.02231 0.02235 Eigenvalues --- 0.02250 0.02269 0.02276 0.02293 0.02400 Eigenvalues --- 0.02492 0.02746 0.03160 0.03849 0.04542 Eigenvalues --- 0.04863 0.04951 0.05169 0.05469 0.05571 Eigenvalues --- 0.05669 0.05965 0.06735 0.07016 0.07410 Eigenvalues --- 0.07679 0.08484 0.08696 0.09502 0.12699 Eigenvalues --- 0.14450 0.15661 0.15675 0.15955 0.15976 Eigenvalues --- 0.15986 0.15994 0.16002 0.16003 0.16010 Eigenvalues --- 0.16013 0.16029 0.16336 0.17150 0.17949 Eigenvalues --- 0.19001 0.19841 0.21690 0.21988 0.22117 Eigenvalues --- 0.22578 0.22940 0.23028 0.23606 0.23906 Eigenvalues --- 0.24096 0.24625 0.24809 0.24883 0.24942 Eigenvalues --- 0.25121 0.25203 0.25904 0.26248 0.27212 Eigenvalues --- 0.27874 0.29431 0.30448 0.30608 0.31342 Eigenvalues --- 0.33265 0.34018 0.34493 0.34570 0.34677 Eigenvalues --- 0.34723 0.34768 0.34938 0.35394 0.35491 Eigenvalues --- 0.35497 0.35509 0.35543 0.35583 0.35644 Eigenvalues --- 0.35713 0.35919 0.36207 0.36576 0.37249 Eigenvalues --- 0.39098 0.39310 0.39873 0.42002 0.42557 Eigenvalues --- 0.43010 0.44033 0.45708 0.45832 0.46451 Eigenvalues --- 0.46781 0.46958 0.47241 0.47411 0.47593 Eigenvalues --- 0.48068 0.49349 0.49955 0.51868 0.52064 Eigenvalues --- 0.52950 0.53556 0.54150 0.56196 0.60002 Eigenvalues --- 0.64847 0.68807 1.30209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.00155255D-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: 0.22500 0.77500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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-0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 -0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.359227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963010 7.947853 6.665240 2 9 0 -2.011088 10.803283 2.889612 3 9 0 2.350939 9.528686 -0.056987 4 8 0 1.107019 8.410710 4.442778 5 7 0 1.133983 11.171135 5.057318 6 7 0 2.182977 10.901989 5.860195 7 7 0 2.700874 12.556654 4.412169 8 7 0 -0.483136 7.355949 6.490740 9 7 0 3.712751 4.224441 12.038965 10 6 0 3.095329 11.756962 5.438409 11 6 0 1.461327 12.153721 4.198996 12 6 0 -0.086786 10.393101 5.138053 13 6 0 -0.044952 9.172885 4.182941 14 6 0 -1.330279 8.308140 4.366304 15 6 0 -1.303720 7.079556 3.447148 16 6 0 -1.463336 7.861027 5.798935 17 6 0 -2.194660 7.256164 8.036038 18 6 0 -0.876016 7.013166 7.769764 19 6 0 2.938078 4.697801 11.320198 20 6 0 0.107446 6.424293 8.696810 21 6 0 -0.143006 6.371719 10.074296 22 6 0 0.779594 5.803404 10.938320 23 6 0 1.975738 5.285374 10.427478 24 6 0 2.242364 5.339960 9.055133 25 6 0 1.310122 5.907366 8.199177 26 6 0 0.061345 9.664370 2.744311 27 6 0 1.175575 9.352829 1.966136 28 6 0 1.266268 9.841963 0.672080 29 6 0 0.287217 10.640511 0.103483 30 6 0 -0.829293 10.957343 0.870818 31 6 0 -0.919825 10.467433 2.162855 32 1 0 4.075939 11.809912 5.889634 33 1 0 0.773197 12.537892 3.458345 34 1 0 0.973111 7.974700 5.303981 35 1 0 -2.195468 8.928501 4.118929 36 1 0 -2.751159 7.051763 8.938632 37 1 0 -1.057090 6.792216 10.479417 38 1 0 0.584374 5.765839 12.003947 39 1 0 3.171316 4.937198 8.667590 40 1 0 1.505742 5.947118 7.133912 41 1 0 1.965758 8.735912 2.374027 42 1 0 0.400659 11.001985 -0.911401 43 1 0 -1.628461 11.578188 0.483451 44 1 0 -0.935178 11.038185 4.903914 45 1 0 -0.171149 10.053153 6.171762 46 1 0 -0.415874 6.478990 3.655741 47 1 0 -2.191660 6.465491 3.611394 48 1 0 -1.283254 7.386178 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828560 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660333 4.226028 4.800531 0.000000 5 N 5.455301 3.837412 5.507698 2.828132 0.000000 6 N 5.988005 5.140455 6.076776 3.061572 1.348124 7 N 7.641790 5.253101 5.409658 4.441864 2.188842 8 N 2.555499 5.214103 7.458251 2.799154 4.384679 9 N 9.343795 12.639388 13.277861 9.056309 10.180864 10 C 7.260709 5.786307 5.976513 4.017718 2.082138 11 C 6.583801 3.949156 5.078938 3.767637 1.345119 12 C 4.072371 2.987753 5.803288 2.416288 1.449873 13 C 4.022136 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882737 2.440653 3.840160 15 C 3.723345 3.831103 5.624388 2.928295 5.027530 16 C 1.734083 4.173854 7.184818 2.957708 4.272339 17 C 1.716941 6.253116 9.556354 5.014537 5.939667 18 C 2.539520 6.282456 8.831710 4.117570 5.355946 19 C 8.188670 11.525880 12.374268 8.027289 9.185993 20 C 3.984497 7.575440 9.555077 4.800186 6.068953 21 C 4.696626 8.645703 10.900877 6.118337 7.059403 22 C 6.071653 9.877671 11.715103 7.006948 7.970214 23 C 6.755329 10.156846 11.316823 6.807278 8.011826 24 C 6.293538 9.271105 10.029354 5.656176 7.156370 25 C 4.977571 7.949334 9.075324 4.518685 6.132664 26 C 5.240881 2.369222 3.620487 2.355820 2.961569 27 C 6.417431 3.620973 2.346366 2.650668 3.586554 28 C 7.575778 4.072179 1.343947 4.036336 4.584158 29 C 7.801989 3.615414 2.349650 4.947077 5.053618 30 C 6.869141 2.344334 3.607736 4.795158 4.628925 31 C 5.549266 1.353449 4.062862 3.679165 3.618182 32 H 8.066218 6.860417 6.598630 4.739457 3.123442 33 H 6.731409 3.329349 4.888983 4.256075 2.134223 34 H 4.164949 4.768175 5.749196 0.974528 3.209972 35 H 2.834517 2.249450 6.202283 3.358483 4.122527 36 H 2.452788 7.156273 10.634271 6.078237 6.864995 37 H 4.417689 8.637355 11.406961 6.613917 7.305812 38 H 6.771036 10.732351 12.757190 8.027439 8.819011 39 H 7.120633 9.728992 9.893080 5.845994 7.486439 40 H 4.918571 7.346054 8.077810 3.670213 5.633897 41 H 6.582424 4.511668 2.585862 2.263388 3.717823 42 H 8.834448 4.505964 2.589252 5.990066 6.015978 43 H 7.292110 2.556657 4.508675 5.761253 5.358829 44 H 4.094451 2.295686 6.139030 3.359589 2.079094 45 H 3.531331 3.836741 6.740424 2.705682 2.048228 46 H 4.207439 4.672383 5.544390 2.582668 5.136409 47 H 3.481143 4.401137 6.593587 3.918719 5.940849 48 H 4.619317 3.528041 4.881541 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481087 6.442492 0.000000 9 N 9.225349 11.340973 7.628539 0.000000 10 C 1.319571 1.359510 5.769031 10.034312 0.000000 11 C 2.201634 1.320710 5.661417 11.375742 2.088905 12 C 2.435627 3.602626 3.348305 10.005570 3.475080 13 C 3.281256 4.363713 2.969713 10.016213 4.256173 14 C 4.615488 5.856805 2.477408 10.048805 5.712248 15 C 5.708839 6.853221 3.164365 10.350651 6.722714 16 C 4.748347 6.427494 1.301726 8.885641 6.007472 17 C 6.098364 8.074273 2.308077 7.753210 7.415447 18 C 5.303474 7.402556 1.381215 6.860018 6.611383 19 C 8.299022 10.466073 6.487998 1.157935 9.189773 20 C 5.692449 7.917693 2.466478 5.385868 6.926903 21 C 6.610007 8.854420 3.731792 4.830899 7.808912 22 C 7.331604 9.585841 4.877074 3.508269 8.429502 23 C 7.242195 9.464738 5.082445 2.596090 8.247772 24 C 6.414618 8.593486 4.250726 3.508515 7.415265 25 C 5.583814 7.777445 2.869307 4.832063 6.710185 26 C 3.967587 4.256074 4.434072 11.371727 4.565321 27 C 4.310272 4.309769 5.216406 11.584451 4.639180 28 C 5.374062 4.838998 6.564868 12.913091 5.452575 29 C 6.066466 5.297369 7.223493 13.976980 6.131345 30 C 5.828440 5.249862 6.683815 13.809042 6.074943 31 C 4.846291 4.746970 5.348141 12.568741 5.339812 32 H 2.099642 2.152052 6.401896 9.771670 1.080743 33 H 3.229944 2.150831 6.134030 12.303718 3.150048 34 H 3.215924 4.977428 1.977854 8.181081 4.339053 35 H 5.108566 6.101119 3.321218 10.943592 6.142780 36 H 6.974719 8.973146 3.350915 7.706357 8.280814 37 H 6.980364 9.174014 4.069000 5.637113 8.203844 38 H 8.165859 10.403356 5.836392 3.487675 9.236056 39 H 6.666110 8.739910 4.893266 3.488172 7.546030 40 H 5.160596 7.247219 2.520736 5.647836 6.257460 41 H 4.110041 4.392321 4.984848 10.808163 4.448945 42 H 7.002940 6.004031 8.298576 14.987229 6.939116 43 H 6.625230 5.927509 7.431460 14.701566 6.848193 44 H 3.264339 3.970948 4.035000 10.905930 4.128838 45 H 2.521806 4.196689 2.733860 9.136883 3.756414 46 H 5.583597 6.871994 2.968299 9.612855 6.585092 47 H 6.623977 7.853687 3.464478 10.531303 7.699994 48 H 6.029572 6.830816 4.169372 11.308673 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956866 2.518774 1.506667 2.483359 17 C 7.216315 4.762545 4.810553 3.914175 4.677914 18 C 6.681231 4.355772 4.268530 3.669721 4.344231 19 C 10.415519 8.933374 8.936737 8.922447 9.254757 20 C 7.408757 5.334222 5.287059 4.936519 5.475373 21 C 8.397892 6.367196 6.524125 6.143332 6.765160 22 C 9.284922 7.447083 7.593973 7.342797 7.879493 23 C 9.286161 7.636812 7.628248 7.536889 7.918266 24 C 8.403536 6.804608 6.607675 6.599923 6.859329 25 C 7.418980 5.607464 5.350700 5.237017 5.548692 26 C 3.205140 2.506589 1.523979 2.531173 3.006434 27 C 3.593370 3.568862 2.536984 3.623739 3.675333 28 C 4.221540 4.698874 3.806982 4.768853 4.683667 29 C 4.521235 5.054501 4.348131 5.121317 5.137274 30 C 4.213672 4.367949 3.843129 4.414485 4.679721 31 C 3.557994 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538034 4.810385 5.840132 34 H 4.350122 2.645671 1.931017 2.509188 3.071330 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138744 5.719076 5.868501 4.950108 5.679106 37 H 8.633183 6.514449 6.807174 6.304190 7.042457 38 H 10.123801 8.306775 8.554072 8.274224 8.860562 39 H 8.658556 7.269095 6.956831 7.080160 7.201990 40 H 6.865684 5.127023 4.638798 4.612710 4.771553 41 H 3.907221 3.820870 2.739721 3.875051 3.818979 42 H 5.344874 6.099528 5.431068 6.173096 6.106334 43 H 4.866549 5.044453 4.688199 5.085142 5.396911 44 H 2.735793 1.091203 2.188984 2.810387 4.234234 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001798 4.198310 2.769944 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861013 6.236296 5.758706 10.319313 6.777350 27 C 4.886683 7.252462 6.585221 10.595950 7.417493 28 C 6.136732 8.537697 7.935275 11.943189 8.798843 29 C 6.574811 8.974350 8.560526 12.967558 9.573614 30 C 5.854530 8.179446 7.946959 12.750078 9.092424 31 C 4.506643 6.814083 6.585689 11.490387 7.752086 32 H 6.803344 8.041398 7.146013 9.020414 7.254934 33 H 5.688014 7.593425 7.199363 11.312050 8.078418 34 H 2.488810 4.244433 3.228607 7.126993 3.829417 35 H 2.120834 4.259162 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180328 6.336995 9.863353 6.983875 42 H 7.639941 10.041092 9.638631 13.992614 10.647017 43 H 6.488368 8.720209 8.631104 13.624540 9.850649 44 H 3.342806 5.069535 4.941394 9.816887 6.063096 45 H 2.571802 3.923426 3.505990 8.053165 4.429685 46 H 2.756897 4.791146 4.173997 8.553685 5.068455 47 H 2.695053 4.494736 4.395783 9.426802 5.581133 48 H 3.437681 5.711749 5.399109 10.229138 6.520891 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038159 9.086513 9.048290 7.955114 6.740184 27 C 8.738875 9.656878 9.422248 8.215536 7.123209 28 C 10.120787 11.042758 10.790442 9.565374 8.493537 29 C 10.854714 11.875763 11.752169 10.585390 9.433412 30 C 10.305482 11.423931 11.461640 10.391009 9.153371 31 C 8.942551 10.082161 10.175559 9.153901 7.886955 32 H 8.055112 8.510773 8.220247 7.432540 6.915474 33 H 9.090211 10.064959 10.129854 9.235405 8.168700 34 H 5.154724 6.041337 5.872645 4.756469 3.573459 35 H 6.798245 8.069778 8.394589 7.545733 6.169671 36 H 2.924835 4.245394 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326491 9.129825 8.761529 7.499746 6.508680 42 H 11.934006 12.945452 12.795730 11.609574 10.477829 43 H 11.013547 12.184053 12.307454 11.285942 10.016283 44 H 7.009729 8.170523 8.489878 7.732992 6.498110 45 H 5.365028 6.456342 6.741806 6.029349 4.846867 46 H 6.425248 7.410905 7.280175 6.125116 4.893733 47 H 6.780479 7.934139 8.075822 7.110674 5.798426 48 H 7.825592 8.926419 8.915789 7.805219 6.523408 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462893 6.244193 7.014375 7.069420 33 H 3.045276 3.540230 3.908251 3.884757 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287352 8.326454 9.605249 10.008531 9.167156 37 H 8.326586 9.166105 10.530091 11.147939 10.474987 38 H 10.060465 10.675844 12.061964 12.863583 12.365142 39 H 8.191661 8.269840 9.571526 10.685960 10.631870 40 H 5.930669 6.197885 7.548671 8.540473 8.353507 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969561 4.035296 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347400 3.694107 4.800148 5.516442 5.289835 47 H 4.007579 4.730947 5.656624 5.990080 5.435396 48 H 2.667839 3.178191 3.938667 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967835 4.926364 0.000000 35 H 2.796748 7.125200 4.719857 3.514822 0.000000 36 H 7.805878 8.862597 8.517760 5.285138 5.201968 37 H 9.093474 8.520057 9.255172 5.683760 6.805544 38 H 11.009754 9.279367 10.905213 7.065390 8.938874 39 H 9.467444 7.467903 9.521437 5.037102 8.088460 40 H 7.143390 6.521234 7.581868 2.782703 5.628296 41 H 3.371846 5.124630 4.129528 3.185816 4.516368 42 H 3.388286 7.772678 4.646771 6.937083 6.028552 43 H 2.134559 7.862613 3.941952 6.556737 4.534208 44 H 2.799892 5.165123 2.693944 3.631330 2.579788 45 H 4.099205 4.604732 3.798467 2.526329 3.094646 46 H 4.288397 7.320204 6.177633 2.623570 3.062939 47 H 4.442000 8.546111 6.759279 3.893371 2.514761 48 H 3.111585 7.776573 5.647249 3.725132 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304615 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753784 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866393 10.171771 7.449331 5.535837 42 H 11.070743 12.231023 13.937618 11.671129 9.565560 43 H 9.656037 11.097357 13.092053 11.581050 9.260713 44 H 5.955527 7.009234 8.973135 8.261392 6.070416 45 H 4.829116 5.474897 7.277792 6.601077 4.538416 46 H 5.804356 6.860891 8.438105 6.353242 4.009135 47 H 5.388527 6.968769 8.867403 7.527437 5.132994 48 H 6.710716 8.105401 9.918118 8.070703 5.680584 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506965 0.000000 45 H 4.552394 7.169272 6.066826 1.778052 0.000000 46 H 3.522593 6.479429 6.126631 4.755404 4.377772 47 H 4.895918 6.910540 6.020041 4.915170 4.848636 48 H 3.518307 5.183454 4.621833 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901771332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000020 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2058 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 -0.000002959 -0.000001219 2 9 -0.000000974 -0.000001313 -0.000000268 3 9 0.000001019 0.000002855 0.000000888 4 8 0.000000444 0.000000838 0.000000221 5 7 -0.000002001 0.000000672 0.000000942 6 7 -0.000002101 0.000001431 0.000001086 7 7 -0.000002798 0.000002138 0.000001718 8 7 0.000000606 -0.000000826 -0.000000536 9 7 0.000001299 0.000001267 0.000000168 10 6 -0.000002616 0.000002258 0.000001597 11 6 -0.000002523 0.000001158 0.000001226 12 6 -0.000001357 -0.000000232 0.000000285 13 6 -0.000000132 -0.000000033 0.000000015 14 6 0.000000539 -0.000001067 -0.000000601 15 6 0.000001817 -0.000000867 -0.000000856 16 6 0.000000483 -0.000001574 -0.000000703 17 6 0.000000120 -0.000002639 -0.000001125 18 6 0.000000461 -0.000001471 -0.000000801 19 6 0.000001065 0.000000815 -0.000000069 20 6 0.000000611 -0.000000907 -0.000000540 21 6 0.000000187 -0.000001436 -0.000000594 22 6 0.000000431 -0.000000907 -0.000000480 23 6 0.000001006 0.000000195 -0.000000158 24 6 0.000001385 0.000000742 0.000000001 25 6 0.000001245 0.000000168 -0.000000283 26 6 -0.000000032 0.000000394 0.000000157 27 6 0.000000497 0.000001448 0.000000456 28 6 0.000000520 0.000001826 0.000000604 29 6 0.000000068 0.000001163 0.000000454 30 6 -0.000000434 0.000000092 0.000000165 31 6 -0.000000495 -0.000000261 0.000000018 32 1 -0.000002799 0.000002919 0.000001969 33 1 -0.000002607 0.000000826 0.000001009 34 1 0.000000491 0.000000545 0.000000103 35 1 0.000000122 -0.000001736 -0.000000749 36 1 0.000000031 -0.000003273 -0.000001350 37 1 -0.000000279 -0.000002260 -0.000000855 38 1 0.000000041 -0.000001272 -0.000000543 39 1 0.000001826 0.000001596 0.000000133 40 1 0.000001524 0.000000587 -0.000000194 41 1 0.000000851 0.000001997 0.000000588 42 1 0.000000113 0.000001480 0.000000578 43 1 -0.000000810 -0.000000464 0.000000037 44 1 -0.000001855 -0.000000900 0.000000135 45 1 -0.000001476 -0.000000569 0.000000170 46 1 0.000002253 -0.000000205 -0.000000704 47 1 0.000002273 -0.000001624 -0.000001300 48 1 0.000001930 -0.000000618 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001241 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 0.000000037 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 27 61 DE= 5.18D-11 DEPred=-5.36D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00138 0.00262 0.00330 0.00398 0.00645 Eigenvalues --- 0.00722 0.00910 0.01070 0.01419 0.01646 Eigenvalues --- 0.01751 0.01812 0.01905 0.02029 0.02102 Eigenvalues --- 0.02149 0.02156 0.02187 0.02197 0.02199 Eigenvalues --- 0.02208 0.02214 0.02225 0.02234 0.02240 Eigenvalues --- 0.02247 0.02269 0.02275 0.02294 0.02395 Eigenvalues --- 0.02491 0.02722 0.03150 0.03836 0.04538 Eigenvalues --- 0.04902 0.04992 0.05183 0.05445 0.05566 Eigenvalues --- 0.05666 0.05926 0.06727 0.06963 0.07647 Eigenvalues --- 0.07701 0.08487 0.08703 0.09443 0.12731 Eigenvalues --- 0.14495 0.15626 0.15665 0.15964 0.15977 Eigenvalues --- 0.15987 0.15994 0.16000 0.16002 0.16007 Eigenvalues --- 0.16014 0.16034 0.16351 0.17289 0.17986 Eigenvalues --- 0.19144 0.19923 0.21602 0.21981 0.22156 Eigenvalues --- 0.22580 0.22964 0.23007 0.23592 0.23826 Eigenvalues --- 0.24166 0.24614 0.24779 0.24860 0.24941 Eigenvalues --- 0.25135 0.25203 0.25878 0.26194 0.27388 Eigenvalues --- 0.27949 0.29399 0.30388 0.30575 0.31055 Eigenvalues --- 0.33243 0.33937 0.34309 0.34559 0.34583 Eigenvalues --- 0.34696 0.34732 0.34958 0.35401 0.35492 Eigenvalues --- 0.35502 0.35518 0.35545 0.35585 0.35631 Eigenvalues --- 0.35701 0.35921 0.36203 0.36312 0.37660 Eigenvalues --- 0.39144 0.39423 0.39851 0.41982 0.42558 Eigenvalues --- 0.43009 0.44005 0.45743 0.45825 0.46375 Eigenvalues --- 0.46832 0.47012 0.47168 0.47470 0.47568 Eigenvalues --- 0.48078 0.49395 0.50051 0.51785 0.52164 Eigenvalues --- 0.53042 0.53509 0.54124 0.56277 0.60024 Eigenvalues --- 0.64768 0.68442 1.30178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.56617846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74050 0.25950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 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 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.018396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963015 7.947843 6.665236 2 9 0 -2.011086 10.803287 2.889615 3 9 0 2.350936 9.528685 -0.056989 4 8 0 1.107017 8.410705 4.442775 5 7 0 1.133988 11.171129 5.057319 6 7 0 2.182982 10.901980 5.860194 7 7 0 2.700881 12.556646 4.412171 8 7 0 -0.483137 7.355951 6.490740 9 7 0 3.712756 4.224457 12.038969 10 6 0 3.095335 11.756952 5.438408 11 6 0 1.461333 12.153716 4.198998 12 6 0 -0.086783 10.393098 5.138054 13 6 0 -0.044952 9.172883 4.182941 14 6 0 -1.330281 8.308141 4.366303 15 6 0 -1.303728 7.079559 3.447145 16 6 0 -1.463338 7.861025 5.798934 17 6 0 -2.194664 7.256155 8.036035 18 6 0 -0.876018 7.013163 7.769762 19 6 0 2.938081 4.697814 11.320201 20 6 0 0.107445 6.424294 8.696810 21 6 0 -0.143011 6.371712 10.074295 22 6 0 0.779590 5.803401 10.938319 23 6 0 1.975740 5.285383 10.427480 24 6 0 2.242370 5.339976 9.055136 25 6 0 1.310127 5.907378 8.199179 26 6 0 0.061344 9.664370 2.744311 27 6 0 1.175573 9.352827 1.966135 28 6 0 1.266265 9.841963 0.672079 29 6 0 0.287216 10.640514 0.103484 30 6 0 -0.829292 10.957347 0.870820 31 6 0 -0.919825 10.467435 2.162857 32 1 0 4.075946 11.809899 5.889633 33 1 0 0.773202 12.537891 3.458350 34 1 0 0.973110 7.974697 5.303979 35 1 0 -2.195469 8.928504 4.118931 36 1 0 -2.751163 7.051750 8.938627 37 1 0 -1.057100 6.792200 10.479414 38 1 0 0.584367 5.765831 12.003946 39 1 0 3.171327 4.937222 8.667594 40 1 0 1.505751 5.947135 7.133914 41 1 0 1.965755 8.735908 2.374024 42 1 0 0.400658 11.001989 -0.911400 43 1 0 -1.628459 11.578195 0.483455 44 1 0 -0.935173 11.038184 4.903917 45 1 0 -0.171146 10.053148 6.171763 46 1 0 -0.415883 6.478990 3.655736 47 1 0 -2.191669 6.465495 3.611391 48 1 0 -1.283262 7.386182 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828565 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455309 3.837412 5.507698 2.828132 0.000000 6 N 5.988013 5.140455 6.076775 3.061572 1.348124 7 N 7.641798 5.253102 5.409659 4.441866 2.188842 8 N 2.555499 5.214101 7.458251 2.799153 4.384675 9 N 9.343796 12.639384 13.277861 9.056307 10.180851 10 C 7.260717 5.786308 5.976512 4.017719 2.082138 11 C 6.583809 3.949156 5.078938 3.767638 1.345119 12 C 4.072379 2.987754 5.803288 2.416289 1.449873 13 C 4.022139 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840160 15 C 3.723340 3.831103 5.624388 2.928296 5.027531 16 C 1.734084 4.173855 7.184818 2.957708 4.272339 17 C 1.716941 6.253118 9.556354 5.014538 5.939671 18 C 2.539520 6.282456 8.831711 4.117571 5.355945 19 C 8.188670 11.525876 12.374268 8.027287 9.185982 20 C 3.984497 7.575438 9.555077 4.800186 6.068948 21 C 4.696626 8.645703 10.900879 6.118339 7.059404 22 C 6.071653 9.877670 11.715105 7.006949 7.970212 23 C 6.755329 10.156843 11.316823 6.807276 8.011816 24 C 6.293538 9.271100 10.029352 5.656171 7.156354 25 C 4.977572 7.949330 9.075321 4.518680 6.132649 26 C 5.240884 2.369222 3.620487 2.355820 2.961569 27 C 6.417432 3.620973 2.346366 2.650668 3.586554 28 C 7.575779 4.072179 1.343947 4.036336 4.584158 29 C 7.801991 3.615414 2.349650 4.947077 5.053618 30 C 6.869144 2.344334 3.607736 4.795158 4.628924 31 C 5.549269 1.353449 4.062862 3.679165 3.618182 32 H 8.066226 6.860417 6.598629 4.739457 3.123442 33 H 6.731417 3.329350 4.888985 4.256077 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209969 35 H 2.834518 2.249450 6.202284 3.358483 4.122526 36 H 2.452788 7.156276 10.634272 6.078239 6.865001 37 H 4.417689 8.637358 11.406965 6.613922 7.305820 38 H 6.771035 10.732351 12.757194 8.027442 8.819011 39 H 7.120633 9.728985 9.893075 5.845986 7.486417 40 H 4.918572 7.346048 8.077805 3.670203 5.633877 41 H 6.582425 4.511668 2.585862 2.263387 3.717824 42 H 8.834450 4.505964 2.589252 5.990066 6.015977 43 H 7.292113 2.556657 4.508675 5.761253 5.358828 44 H 4.094459 2.295686 6.139030 3.359589 2.079094 45 H 3.531339 3.836741 6.740424 2.705682 2.048228 46 H 4.207434 4.672382 5.544389 2.582668 5.136410 47 H 3.481135 4.401137 6.593588 3.918720 5.940849 48 H 4.619313 3.528039 4.881542 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481083 6.442488 0.000000 9 N 9.225334 11.340957 7.628539 0.000000 10 C 1.319571 1.359510 5.769027 10.034295 0.000000 11 C 2.201634 1.320710 5.661413 11.375728 2.088905 12 C 2.435627 3.602626 3.348301 10.005561 3.475080 13 C 3.281256 4.363714 2.969712 10.016210 4.256174 14 C 4.615487 5.856806 2.477408 10.048805 5.712249 15 C 5.708839 6.853222 3.164369 10.350659 6.722714 16 C 4.748348 6.427495 1.301726 8.885641 6.007472 17 C 6.098369 8.074278 2.308077 7.753211 7.415452 18 C 5.303473 7.402555 1.381215 6.860018 6.611382 19 C 8.299008 10.466059 6.487998 1.157935 9.189757 20 C 5.692444 7.917688 2.466479 5.385868 6.926897 21 C 6.610009 8.854421 3.731793 4.830898 7.808914 22 C 7.331601 9.585838 4.877074 3.508269 8.429500 23 C 7.242183 9.464726 5.082445 2.596090 8.247759 24 C 6.414598 8.593468 4.250726 3.508515 7.415244 25 C 5.583796 7.777428 2.869307 4.832063 6.710166 26 C 3.967587 4.256075 4.434071 11.371725 4.565321 27 C 4.310271 4.309770 5.216406 11.584449 4.639180 28 C 5.374061 4.838999 6.564867 12.913089 5.452574 29 C 6.066465 5.297370 7.223493 13.976978 6.131344 30 C 5.828439 5.249862 6.683815 13.809039 6.074943 31 C 4.846291 4.746970 5.348140 12.568737 5.339812 32 H 2.099642 2.152052 6.401892 9.771651 1.080743 33 H 3.229944 2.150831 6.134027 12.303706 3.150048 34 H 3.215921 4.977426 1.977853 8.181079 4.339051 35 H 5.108565 6.101119 3.321217 10.943591 6.142780 36 H 6.974726 8.973153 3.350915 7.706358 8.280821 37 H 6.980374 9.174023 4.069001 5.637113 8.203854 38 H 8.165861 10.403358 5.836393 3.487674 9.236058 39 H 6.666083 8.739884 4.893266 3.488172 7.546001 40 H 5.160571 7.247197 2.520736 5.647836 6.257434 41 H 4.110041 4.392322 4.984848 10.808162 4.448945 42 H 7.002939 6.004031 8.298576 14.987227 6.939115 43 H 6.625229 5.927509 7.431459 14.701562 6.848193 44 H 3.264339 3.970948 4.034996 10.905920 4.128838 45 H 2.521806 4.196689 2.733855 9.136872 3.756414 46 H 5.583598 6.871995 2.968304 9.612865 6.585093 47 H 6.623977 7.853688 3.464483 10.531313 7.699994 48 H 6.029572 6.830817 4.169375 11.308681 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956867 2.518774 1.506667 2.483359 17 C 7.216320 4.762549 4.810555 3.914175 4.677912 18 C 6.681231 4.355771 4.268530 3.669721 4.344233 19 C 10.415507 8.933365 8.936734 8.922448 9.254764 20 C 7.408752 5.334218 5.287058 4.936520 5.475378 21 C 8.397893 6.367196 6.524127 6.143333 6.765162 22 C 9.284919 7.447081 7.593973 7.342798 7.879497 23 C 9.286151 7.636805 7.628245 7.536890 7.918273 24 C 8.403520 6.804596 6.607670 6.599924 6.859338 25 C 7.418966 5.607453 5.350695 5.237018 5.548700 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593372 3.568862 2.536984 3.623739 3.675333 28 C 4.221541 4.698874 3.806982 4.768853 4.683667 29 C 4.521235 5.054501 4.348131 5.121317 5.137274 30 C 4.213672 4.367949 3.843129 4.414486 4.679721 31 C 3.557995 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618922 7.568537 33 H 1.081515 2.856767 3.538035 4.810385 5.840133 34 H 4.350120 2.645669 1.931017 2.509189 3.071334 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138750 5.719081 5.868503 4.950108 5.679103 37 H 8.633191 6.514454 6.807178 6.304191 7.042457 38 H 10.123801 8.306776 8.554073 8.274225 8.860565 39 H 8.658534 7.269080 6.956823 7.080160 7.202000 40 H 6.865665 5.127008 4.638790 4.612710 4.771563 41 H 3.907222 3.820870 2.739721 3.875051 3.818979 42 H 5.344874 6.099527 5.431068 6.173096 6.106334 43 H 4.866549 5.044453 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810387 4.234233 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001799 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539929 4.939390 3.765114 2.454975 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758707 10.319311 6.777349 27 C 4.886683 7.252463 6.585221 10.595949 7.417492 28 C 6.136733 8.537698 7.935275 11.943188 8.798843 29 C 6.574812 8.974351 8.560526 12.967556 9.573614 30 C 5.854530 8.179448 7.946960 12.750075 9.092424 31 C 4.506643 6.814085 6.585689 11.490384 7.752085 32 H 6.803345 8.041404 7.146013 9.020397 7.254928 33 H 5.688016 7.593429 7.199362 11.312039 8.078414 34 H 2.488811 4.244434 3.228607 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597539 2.150716 41 H 4.924846 7.180329 6.336996 9.863352 6.983875 42 H 7.639942 10.041094 9.638631 13.992612 10.647017 43 H 6.488369 8.720211 8.631104 13.624536 9.850648 44 H 3.342806 5.069540 4.941393 9.816879 6.063092 45 H 2.571802 3.923431 3.505988 8.053156 4.429680 46 H 2.756897 4.791144 4.174000 8.553694 5.068460 47 H 2.695053 4.494733 4.395786 9.426812 5.581139 48 H 3.437681 5.711747 5.399110 10.229145 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086514 9.048289 7.955110 6.740180 27 C 8.738877 9.656880 9.422247 8.215532 7.123206 28 C 10.120789 11.042759 10.790441 9.565370 8.493534 29 C 10.854715 11.875764 11.752168 10.585387 9.433409 30 C 10.305483 11.423931 11.461637 10.391005 9.153368 31 C 8.942552 10.082161 10.175557 9.153897 7.886951 32 H 8.055114 8.510770 8.220233 7.432517 6.915454 33 H 9.090211 10.064957 10.129845 9.235392 8.168688 34 H 5.154726 6.041338 5.872644 4.756465 3.573454 35 H 6.798245 8.069778 8.394588 7.545732 6.169671 36 H 2.924834 4.245394 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761529 7.499742 6.508676 42 H 11.934007 12.945453 12.795728 11.609571 10.477826 43 H 11.013548 12.184053 12.307452 11.285938 10.016279 44 H 7.009729 8.170520 8.489870 7.732980 6.498100 45 H 5.365028 6.456339 6.741798 6.029336 4.846854 46 H 6.425252 7.410911 7.280184 6.125127 4.893743 47 H 6.780481 7.934143 8.075830 7.110686 5.798437 48 H 7.825594 8.926423 8.915796 7.805227 6.523415 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462893 6.244192 7.014375 7.069419 33 H 3.045278 3.540232 3.908253 3.884758 3.429492 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287354 8.326455 9.605250 10.008533 9.167158 37 H 8.326590 9.166110 10.530095 11.147943 10.474990 38 H 10.060467 10.675847 12.061967 12.863585 12.365143 39 H 8.191654 8.269834 9.571521 10.685954 10.631864 40 H 5.930663 6.197879 7.548666 8.540467 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035296 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347400 3.694106 4.800148 5.516442 5.289834 47 H 4.007579 4.730948 5.656624 5.990081 5.435396 48 H 2.667839 3.178192 3.938668 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967832 4.926363 0.000000 35 H 2.796749 7.125200 4.719857 3.514823 0.000000 36 H 7.805880 8.862604 8.517766 5.285140 5.201968 37 H 9.093477 8.520067 9.255178 5.683765 6.805544 38 H 11.009755 9.279370 10.905213 7.065392 8.938873 39 H 9.467438 7.467871 9.521418 5.037094 8.088459 40 H 7.143384 6.521206 7.581851 2.782692 5.628296 41 H 3.371846 5.124630 4.129530 3.185816 4.516368 42 H 3.388286 7.772677 4.646772 6.937084 6.028553 43 H 2.134559 7.862613 3.941952 6.556737 4.534208 44 H 2.799892 5.165123 2.693943 3.631329 2.579787 45 H 4.099205 4.604732 3.798467 2.526327 3.094646 46 H 4.288396 7.320205 6.177634 2.623575 3.062939 47 H 4.442000 8.546112 6.759280 3.893375 2.514761 48 H 3.111584 7.776573 5.647250 3.725135 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479162 0.000000 41 H 8.257101 8.866398 10.171774 7.449326 5.535830 42 H 11.070745 12.231027 13.937620 11.671124 9.565556 43 H 9.656039 11.097360 13.092054 11.581045 9.260708 44 H 5.955532 7.009238 8.973134 8.261377 6.070402 45 H 4.829122 5.474903 7.277792 6.601060 4.538398 46 H 5.804354 6.860892 8.438110 6.353254 4.009148 47 H 5.388522 6.968768 8.867406 7.527452 5.133009 48 H 6.710714 8.105401 9.918121 8.070713 5.680593 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506965 0.000000 45 H 4.552394 7.169271 6.066826 1.778052 0.000000 46 H 3.522594 6.479428 6.126630 4.755404 4.377773 47 H 4.895919 6.910541 6.020040 4.915169 4.848636 48 H 3.518308 5.183454 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902409676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000005 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2247 204. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000002906 -0.000001220 2 9 -0.000000990 -0.000001317 -0.000000268 3 9 0.000001016 0.000002863 0.000000897 4 8 0.000000405 0.000000870 0.000000236 5 7 -0.000001995 0.000000702 0.000000842 6 7 -0.000002096 0.000001479 0.000001126 7 7 -0.000002891 0.000002147 0.000001670 8 7 0.000000608 -0.000000943 -0.000000483 9 7 0.000001265 0.000001244 0.000000130 10 6 -0.000002554 0.000002184 0.000001686 11 6 -0.000002583 0.000001159 0.000001194 12 6 -0.000001356 -0.000000246 0.000000270 13 6 -0.000000087 -0.000000019 0.000000024 14 6 0.000000530 -0.000001117 -0.000000622 15 6 0.000001846 -0.000000864 -0.000000871 16 6 0.000000445 -0.000001509 -0.000000701 17 6 0.000000204 -0.000002614 -0.000001110 18 6 0.000000492 -0.000001474 -0.000000806 19 6 0.000001294 0.000000714 0.000000154 20 6 0.000000616 -0.000000917 -0.000000531 21 6 0.000000203 -0.000001374 -0.000000706 22 6 0.000000285 -0.000000824 -0.000000423 23 6 0.000000914 0.000000235 -0.000000216 24 6 0.000001380 0.000000738 -0.000000219 25 6 0.000001138 0.000000177 -0.000000268 26 6 -0.000000013 0.000000386 0.000000170 27 6 0.000000482 0.000001472 0.000000478 28 6 0.000000532 0.000001822 0.000000597 29 6 0.000000063 0.000001156 0.000000461 30 6 -0.000000452 0.000000083 0.000000157 31 6 -0.000000461 -0.000000277 0.000000032 32 1 -0.000002778 0.000002928 0.000001984 33 1 -0.000002572 0.000000797 0.000001037 34 1 0.000000491 0.000000537 0.000000079 35 1 0.000000111 -0.000001743 -0.000000753 36 1 0.000000034 -0.000003270 -0.000001347 37 1 -0.000000254 -0.000002234 -0.000000848 38 1 0.000000068 -0.000001260 -0.000000512 39 1 0.000001841 0.000001544 0.000000141 40 1 0.000001517 0.000000561 -0.000000172 41 1 0.000000854 0.000002012 0.000000588 42 1 0.000000112 0.000001478 0.000000572 43 1 -0.000000818 -0.000000474 0.000000030 44 1 -0.000001841 -0.000000896 0.000000132 45 1 -0.000001481 -0.000000571 0.000000174 46 1 0.000002248 -0.000000199 -0.000000704 47 1 0.000002269 -0.000001624 -0.000001292 48 1 0.000001932 -0.000000617 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000032 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 27 62 DE= -1.32D-11 DEPred=-6.02D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00116 0.00236 0.00258 0.00334 0.00608 Eigenvalues --- 0.00725 0.00940 0.01070 0.01369 0.01650 Eigenvalues --- 0.01772 0.01818 0.01908 0.02027 0.02102 Eigenvalues --- 0.02149 0.02156 0.02182 0.02197 0.02199 Eigenvalues --- 0.02207 0.02212 0.02224 0.02231 0.02235 Eigenvalues --- 0.02248 0.02269 0.02272 0.02294 0.02400 Eigenvalues --- 0.02491 0.02760 0.03146 0.03846 0.04528 Eigenvalues --- 0.04875 0.04951 0.05159 0.05447 0.05566 Eigenvalues --- 0.05664 0.05915 0.06729 0.06959 0.07359 Eigenvalues --- 0.07667 0.08482 0.08692 0.09421 0.12719 Eigenvalues --- 0.14335 0.15579 0.15688 0.15957 0.15978 Eigenvalues --- 0.15988 0.15994 0.16001 0.16002 0.16008 Eigenvalues --- 0.16016 0.16033 0.16345 0.17203 0.17998 Eigenvalues --- 0.19097 0.19966 0.21588 0.21985 0.22072 Eigenvalues --- 0.22508 0.22942 0.23006 0.23567 0.23802 Eigenvalues --- 0.24079 0.24629 0.24806 0.24863 0.24939 Eigenvalues --- 0.25144 0.25205 0.25900 0.26236 0.27174 Eigenvalues --- 0.27935 0.29406 0.30363 0.30514 0.31000 Eigenvalues --- 0.33280 0.33868 0.34331 0.34569 0.34582 Eigenvalues --- 0.34696 0.34731 0.34952 0.35402 0.35492 Eigenvalues --- 0.35503 0.35507 0.35545 0.35585 0.35617 Eigenvalues --- 0.35701 0.35928 0.36195 0.36275 0.37395 Eigenvalues --- 0.39083 0.39279 0.39999 0.42039 0.42559 Eigenvalues --- 0.43003 0.44011 0.45723 0.45836 0.46372 Eigenvalues --- 0.46809 0.46943 0.47135 0.47514 0.47538 Eigenvalues --- 0.48076 0.49392 0.50003 0.50975 0.52084 Eigenvalues --- 0.52950 0.53497 0.54158 0.56214 0.60012 Eigenvalues --- 0.64690 0.68371 1.30215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.31700825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59218 0.40782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -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 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.442582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963014 7.947845 6.665237 2 9 0 -2.011088 10.803285 2.889612 3 9 0 2.350937 9.528683 -0.056988 4 8 0 1.107017 8.410710 4.442778 5 7 0 1.133984 11.171133 5.057320 6 7 0 2.182975 10.901986 5.860201 7 7 0 2.700882 12.556645 4.412173 8 7 0 -0.483136 7.355952 6.490740 9 7 0 3.712755 4.224450 12.038965 10 6 0 3.095331 11.756955 5.438416 11 6 0 1.461334 12.153715 4.198997 12 6 0 -0.086786 10.393102 5.138052 13 6 0 -0.044953 9.172886 4.182941 14 6 0 -1.330281 8.308142 4.366304 15 6 0 -1.303724 7.079559 3.447147 16 6 0 -1.463338 7.861027 5.798934 17 6 0 -2.194663 7.256156 8.036036 18 6 0 -0.876017 7.013165 7.769763 19 6 0 2.938081 4.697808 11.320198 20 6 0 0.107446 6.424294 8.696810 21 6 0 -0.143007 6.371717 10.074295 22 6 0 0.779594 5.803404 10.938319 23 6 0 1.975740 5.285379 10.427478 24 6 0 2.242367 5.339968 9.055133 25 6 0 1.310125 5.907372 8.199177 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175573 9.352828 1.966136 28 6 0 1.266266 9.841962 0.672080 29 6 0 0.287216 10.640510 0.103482 30 6 0 -0.829294 10.957343 0.870818 31 6 0 -0.919826 10.467434 2.162855 32 1 0 4.075940 11.809902 5.889645 33 1 0 0.773208 12.537888 3.458343 34 1 0 0.973109 7.974701 5.303981 35 1 0 -2.195470 8.928503 4.118930 36 1 0 -2.751162 7.051751 8.938628 37 1 0 -1.057093 6.792211 10.479415 38 1 0 0.584374 5.765837 12.003946 39 1 0 3.171321 4.937209 8.667590 40 1 0 1.505745 5.947126 7.133911 41 1 0 1.965756 8.735911 2.374026 42 1 0 0.400658 11.001983 -0.911402 43 1 0 -1.628461 11.578189 0.483451 44 1 0 -0.935176 11.038189 4.903912 45 1 0 -0.171153 10.053154 6.171762 46 1 0 -0.415878 6.478993 3.655739 47 1 0 -2.191663 6.465494 3.611393 48 1 0 -1.283258 7.386182 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828565 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660334 4.226028 4.800531 0.000000 5 N 5.455307 3.837415 5.507700 2.828130 0.000000 6 N 5.988007 5.140457 6.076783 3.061572 1.348124 7 N 7.641796 5.253106 5.409659 4.441860 2.188842 8 N 2.555499 5.214102 7.458249 2.799152 4.384675 9 N 9.343795 12.639387 13.277858 9.056307 10.180856 10 C 7.260712 5.786311 5.976519 4.017715 2.082139 11 C 6.583809 3.949160 5.078936 3.767633 1.345119 12 C 4.072377 2.987753 5.803289 2.416288 1.449873 13 C 4.022138 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882737 2.440653 3.840159 15 C 3.723341 3.831103 5.624386 2.928296 5.027530 16 C 1.734084 4.173855 7.184817 2.957708 4.272338 17 C 1.716941 6.253119 9.556353 5.014537 5.939670 18 C 2.539520 6.282457 8.831709 4.117570 5.355945 19 C 8.188670 11.525879 12.374265 8.027287 9.185985 20 C 3.984497 7.575440 9.555075 4.800185 6.068949 21 C 4.696626 8.645704 10.900876 6.118336 7.059400 22 C 6.071653 9.877672 11.715101 7.006947 7.970210 23 C 6.755329 10.156845 11.316820 6.807276 8.011819 24 C 6.293538 9.271103 10.029350 5.656173 7.156361 25 C 4.977571 7.949333 9.075321 4.518682 6.132656 26 C 5.240883 2.369221 3.620487 2.355820 2.961571 27 C 6.417432 3.620973 2.346366 2.650668 3.586556 28 C 7.575779 4.072179 1.343947 4.036336 4.584161 29 C 7.801991 3.615414 2.349650 4.947077 5.053622 30 C 6.869144 2.344334 3.607736 4.795158 4.628928 31 C 5.549269 1.353449 4.062862 3.679165 3.618184 32 H 8.066219 6.860421 6.598639 4.739455 3.123442 33 H 6.731419 3.329355 4.888977 4.256070 2.134223 34 H 4.164949 4.768175 5.749196 0.974528 3.209969 35 H 2.834518 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156277 10.634270 6.078238 6.864999 37 H 4.417689 8.637357 11.406961 6.613917 7.305812 38 H 6.771036 10.732352 12.757189 8.027438 8.819008 39 H 7.120633 9.728989 9.893075 5.845990 7.486427 40 H 4.918571 7.346052 8.077805 3.670209 5.633887 41 H 6.582424 4.511668 2.585862 2.263388 3.717824 42 H 8.834450 4.505964 2.589252 5.990066 6.015981 43 H 7.292113 2.556657 4.508675 5.761253 5.358832 44 H 4.094462 2.295685 6.139028 3.359589 2.079094 45 H 3.531335 3.836739 6.740425 2.705684 2.048228 46 H 4.207435 4.672382 5.544386 2.582668 5.136408 47 H 3.481137 4.401137 6.593585 3.918719 5.940848 48 H 4.619314 3.528039 4.881540 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481081 6.442486 0.000000 9 N 9.225336 11.340957 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034295 0.000000 11 C 2.201634 1.320710 5.661412 11.375730 2.088905 12 C 2.435627 3.602626 3.348304 10.005568 3.475080 13 C 3.281257 4.363712 2.969712 10.016211 4.256173 14 C 4.615487 5.856804 2.477408 10.048805 5.712248 15 C 5.708839 6.853220 3.164367 10.350654 6.722713 16 C 4.748345 6.427493 1.301726 8.885641 6.007469 17 C 6.098363 8.074275 2.308077 7.753210 7.415446 18 C 5.303469 7.402552 1.381215 6.860018 6.611378 19 C 8.299010 10.466058 6.487998 1.157935 9.189757 20 C 5.692442 7.917686 2.466478 5.385868 6.926894 21 C 6.610001 8.854415 3.731792 4.830899 7.808904 22 C 7.331596 9.585833 4.877074 3.508269 8.429492 23 C 7.242184 9.464725 5.082445 2.596090 8.247758 24 C 6.414605 8.593471 4.250726 3.508515 7.415248 25 C 5.583802 7.777431 2.869307 4.832063 6.710170 26 C 3.967591 4.256075 4.434071 11.371725 4.565324 27 C 4.310277 4.309769 5.216405 11.584448 4.639183 28 C 5.374068 4.839001 6.564866 12.913088 5.452581 29 C 6.066472 5.297375 7.223492 13.976977 6.131352 30 C 5.828445 5.249867 6.683815 13.809040 6.074949 31 C 4.846295 4.746974 5.348141 12.568739 5.339817 32 H 2.099642 2.152052 6.401888 9.771649 1.080743 33 H 3.229944 2.150831 6.134027 12.303709 3.150048 34 H 3.215922 4.977422 1.977852 8.181079 4.339049 35 H 5.108565 6.101120 3.321218 10.943591 6.142781 36 H 6.974720 8.973150 3.350915 7.706357 8.280815 37 H 6.980361 9.174013 4.069000 5.637113 8.203840 38 H 8.165852 10.403350 5.836392 3.487675 9.236047 39 H 6.666095 8.739890 4.893266 3.488172 7.546010 40 H 5.160583 7.247203 2.520736 5.647836 6.257444 41 H 4.110046 4.392318 4.984847 10.808160 4.448947 42 H 7.002947 6.004037 8.298575 14.987226 6.939124 43 H 6.625235 5.927516 7.431459 14.701564 6.848200 44 H 3.264338 3.970949 4.035001 10.905929 4.128838 45 H 2.521805 4.196690 2.733858 9.136882 3.756414 46 H 5.583597 6.871990 2.968302 9.612859 6.585090 47 H 6.623976 7.853686 3.464480 10.531306 7.699992 48 H 6.029573 6.830816 4.169374 11.308676 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216319 4.762550 4.810555 3.914175 4.677912 18 C 6.681230 4.355773 4.268530 3.669721 4.344231 19 C 10.415509 8.933371 8.936735 8.922447 9.254759 20 C 7.408752 5.334222 5.287059 4.936519 5.475375 21 C 8.397889 6.367197 6.524125 6.143332 6.765161 22 C 9.284917 7.447083 7.593972 7.342797 7.879495 23 C 9.286152 7.636810 7.628246 7.536889 7.918269 24 C 8.403524 6.804605 6.607673 6.599923 6.859332 25 C 7.418970 5.607461 5.350697 5.237018 5.548694 26 C 3.205140 2.506589 1.523979 2.531173 3.006434 27 C 3.593369 3.568862 2.536984 3.623738 3.675331 28 C 4.221540 4.698874 3.806982 4.768852 4.683665 29 C 4.521237 5.054502 4.348131 5.121317 5.137272 30 C 4.213676 4.367949 3.843129 4.414485 4.679719 31 C 3.557997 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618921 7.568535 33 H 1.081515 2.856767 3.538031 4.810385 5.840131 34 H 4.350117 2.645671 1.931017 2.509188 3.071332 35 H 4.876538 2.762283 2.165304 1.092975 2.159884 36 H 8.138751 5.719082 5.868503 4.950108 5.679103 37 H 8.633184 6.514451 6.807175 6.304190 7.042456 38 H 10.123797 8.306776 8.554072 8.274224 8.860563 39 H 8.658541 7.269090 6.956827 7.080160 7.201993 40 H 6.865672 5.127019 4.638795 4.612710 4.771557 41 H 3.907217 3.820871 2.739721 3.875050 3.818978 42 H 5.344876 6.099528 5.431068 6.173096 6.106331 43 H 4.866554 5.044453 4.688199 5.085142 5.396909 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001794 4.198310 2.769944 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758706 10.319311 6.777349 27 C 4.886682 7.252462 6.585220 10.595948 7.417491 28 C 6.136732 8.537697 7.935274 11.943186 8.798841 29 C 6.574811 8.974351 8.560526 12.967556 9.573613 30 C 5.854530 8.179448 7.946960 12.750076 9.092424 31 C 4.506643 6.814086 6.585689 11.490385 7.752085 32 H 6.803340 8.041396 7.146006 9.020394 7.254922 33 H 5.688016 7.593432 7.199364 11.312041 8.078415 34 H 2.488810 4.244432 3.228606 7.126991 3.829415 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734852 2.724670 4.588557 2.160833 38 H 6.861859 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924845 7.180328 6.336994 9.863350 6.983873 42 H 7.639941 10.041093 9.638630 13.992611 10.647016 43 H 6.488369 8.720212 8.631104 13.624538 9.850648 44 H 3.342810 5.069544 4.941398 9.816887 6.063098 45 H 2.571802 3.923430 3.505991 8.053164 4.429685 46 H 2.756897 4.791144 4.173998 8.553689 5.068457 47 H 2.695053 4.494732 4.395783 9.426805 5.581134 48 H 3.437681 5.711747 5.399109 10.229141 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038159 9.086513 9.048289 7.955111 6.740182 27 C 8.738874 9.656877 9.422246 8.215532 7.123206 28 C 10.120786 11.042757 10.790440 9.565370 8.493534 29 C 10.854713 11.875762 11.752167 10.585387 9.433409 30 C 10.305482 11.423931 11.461638 10.391007 9.153369 31 C 8.942552 10.082161 10.175558 9.153899 7.886953 32 H 8.055102 8.510760 8.220229 7.432520 6.915457 33 H 9.090210 10.064956 10.129847 9.235396 8.168692 34 H 5.154723 6.041336 5.872643 4.756467 3.573456 35 H 6.798245 8.069778 8.394589 7.545733 6.169671 36 H 2.924835 4.245394 5.261211 5.280067 4.283741 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129824 8.761527 7.499742 6.508676 42 H 11.934005 12.945451 12.795728 11.609571 10.477826 43 H 11.013547 12.184053 12.307453 11.285940 10.016281 44 H 7.009733 8.170525 8.489878 7.732990 6.498110 45 H 5.365029 6.456343 6.741806 6.029348 4.846866 46 H 6.425250 7.410907 7.280179 6.125120 4.893737 47 H 6.780479 7.934140 8.075824 7.110678 5.798429 48 H 7.825592 8.926421 8.915792 7.805223 6.523411 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462899 6.244201 7.014384 7.069427 33 H 3.045273 3.540224 3.908246 3.884755 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287354 8.326454 9.605250 10.008533 9.167158 37 H 8.326587 9.166105 10.530091 11.147940 10.474988 38 H 10.060465 10.675844 12.061963 12.863583 12.365142 39 H 8.191657 8.269836 9.571521 10.685956 10.631867 40 H 5.930666 6.197881 7.548667 8.540469 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969558 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347398 3.694104 4.800145 5.516439 5.289832 47 H 4.007579 4.730946 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971772 4.165241 0.000000 34 H 4.434365 4.967830 4.926359 0.000000 35 H 2.796749 7.125200 4.719860 3.514822 0.000000 36 H 7.805881 8.862596 8.517769 5.285138 5.201969 37 H 9.093475 8.520050 9.255175 5.683760 6.805543 38 H 11.009754 9.279355 10.905212 7.065389 8.938873 39 H 9.467441 7.467880 9.521424 5.037098 8.088460 40 H 7.143387 6.521216 7.581857 2.782698 5.628296 41 H 3.371846 5.124634 4.129521 3.185816 4.516368 42 H 3.388286 7.772688 4.646770 6.937083 6.028552 43 H 2.134559 7.862621 3.941956 6.556737 4.534208 44 H 2.799890 5.165123 2.693945 3.631331 2.579789 45 H 4.099204 4.604731 3.798468 2.526331 3.094643 46 H 4.288395 7.320202 6.177629 2.623572 3.062939 47 H 4.442000 8.546109 6.759279 3.893372 2.514761 48 H 3.111583 7.776574 5.647247 3.725134 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709091 2.464153 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866393 10.171770 7.449326 5.535832 42 H 11.070745 12.231024 13.937618 11.671125 9.565557 43 H 9.656040 11.097358 13.092054 11.581047 9.260710 44 H 5.955537 7.009239 8.973138 8.261389 6.070413 45 H 4.829121 5.474899 7.277793 6.601075 4.538413 46 H 5.804354 6.860891 8.438107 6.353247 4.009140 47 H 5.388522 6.968768 8.867403 7.527442 5.132998 48 H 6.710714 8.105400 9.918119 8.070707 5.680587 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479425 6.126628 4.755405 4.377773 47 H 4.895917 6.910539 6.020040 4.915171 4.848635 48 H 3.518307 5.183452 4.621830 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902468634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3119 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 -0.000002919 -0.000001229 2 9 -0.000000984 -0.000001308 -0.000000265 3 9 0.000001026 0.000002860 0.000000875 4 8 0.000000445 0.000000821 0.000000212 5 7 -0.000001950 0.000000771 0.000000919 6 7 -0.000002044 0.000001275 0.000001026 7 7 -0.000002876 0.000002223 0.000001738 8 7 0.000000522 -0.000000873 -0.000000472 9 7 0.000001259 0.000001292 0.000000147 10 6 -0.000002627 0.000002250 0.000001619 11 6 -0.000002556 0.000001162 0.000001216 12 6 -0.000001432 -0.000000253 0.000000294 13 6 -0.000000103 0.000000013 0.000000004 14 6 0.000000553 -0.000001083 -0.000000611 15 6 0.000001819 -0.000000878 -0.000000865 16 6 0.000000471 -0.000001570 -0.000000765 17 6 0.000000202 -0.000002638 -0.000001117 18 6 0.000000494 -0.000001520 -0.000000734 19 6 0.000001339 0.000000649 0.000000168 20 6 0.000000628 -0.000000907 -0.000000551 21 6 0.000000204 -0.000001463 -0.000000706 22 6 0.000000204 -0.000000805 -0.000000418 23 6 0.000000899 0.000000260 -0.000000249 24 6 0.000001400 0.000000775 -0.000000242 25 6 0.000001149 0.000000242 -0.000000241 26 6 -0.000000026 0.000000384 0.000000139 27 6 0.000000463 0.000001447 0.000000470 28 6 0.000000509 0.000001815 0.000000632 29 6 0.000000081 0.000001180 0.000000444 30 6 -0.000000434 0.000000104 0.000000168 31 6 -0.000000459 -0.000000308 0.000000022 32 1 -0.000002791 0.000002913 0.000001957 33 1 -0.000002572 0.000000827 0.000001057 34 1 0.000000493 0.000000571 0.000000097 35 1 0.000000117 -0.000001728 -0.000000739 36 1 0.000000029 -0.000003258 -0.000001356 37 1 -0.000000262 -0.000002284 -0.000000841 38 1 0.000000063 -0.000001296 -0.000000515 39 1 0.000001872 0.000001578 0.000000154 40 1 0.000001548 0.000000576 -0.000000163 41 1 0.000000844 0.000002001 0.000000581 42 1 0.000000115 0.000001487 0.000000581 43 1 -0.000000813 -0.000000456 0.000000034 44 1 -0.000001836 -0.000000921 0.000000165 45 1 -0.000001453 -0.000000558 0.000000163 46 1 0.000002237 -0.000000198 -0.000000710 47 1 0.000002267 -0.000001626 -0.000001304 48 1 0.000001931 -0.000000625 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001241 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 0.000000059 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 27 63 DE= 3.18D-11 DEPred=-3.44D-12 R=-9.25D+00 Trust test=-9.25D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00155 0.00250 0.00283 0.00503 0.00607 Eigenvalues --- 0.00732 0.00935 0.01115 0.01484 0.01648 Eigenvalues --- 0.01765 0.01830 0.01912 0.02029 0.02102 Eigenvalues --- 0.02149 0.02156 0.02187 0.02197 0.02202 Eigenvalues --- 0.02209 0.02214 0.02225 0.02234 0.02247 Eigenvalues --- 0.02258 0.02269 0.02285 0.02295 0.02411 Eigenvalues --- 0.02494 0.02723 0.03140 0.03858 0.04531 Eigenvalues --- 0.04940 0.05034 0.05184 0.05497 0.05572 Eigenvalues --- 0.05670 0.05923 0.06734 0.07000 0.07666 Eigenvalues --- 0.07900 0.08489 0.08698 0.09464 0.12814 Eigenvalues --- 0.14509 0.15639 0.15678 0.15957 0.15983 Eigenvalues --- 0.15988 0.15995 0.16001 0.16003 0.16008 Eigenvalues --- 0.16021 0.16041 0.16335 0.17179 0.18016 Eigenvalues --- 0.19184 0.20100 0.21691 0.21974 0.22148 Eigenvalues --- 0.22461 0.22962 0.23029 0.23584 0.23791 Eigenvalues --- 0.24165 0.24631 0.24787 0.24879 0.24962 Eigenvalues --- 0.25160 0.25196 0.25897 0.26266 0.27217 Eigenvalues --- 0.28030 0.29403 0.30423 0.30645 0.31083 Eigenvalues --- 0.33307 0.34028 0.34464 0.34573 0.34621 Eigenvalues --- 0.34702 0.34739 0.34968 0.35407 0.35493 Eigenvalues --- 0.35506 0.35521 0.35547 0.35590 0.35654 Eigenvalues --- 0.35706 0.35932 0.36226 0.36413 0.37807 Eigenvalues --- 0.39115 0.39424 0.40073 0.42088 0.42556 Eigenvalues --- 0.42997 0.44023 0.45747 0.45836 0.46378 Eigenvalues --- 0.46868 0.47046 0.47190 0.47502 0.47644 Eigenvalues --- 0.48079 0.49422 0.50104 0.51991 0.52857 Eigenvalues --- 0.52925 0.53513 0.54172 0.56231 0.60014 Eigenvalues --- 0.64769 0.68414 1.30269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.57995152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55318949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000032 0.000004 NO Predicted change in Energy=-2.371597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947806 6.665221 2 9 0 -2.011078 10.803301 2.889632 3 9 0 2.350921 9.528686 -0.057001 4 8 0 1.107011 8.410683 4.442761 5 7 0 1.134006 11.171107 5.057319 6 7 0 2.183007 10.901942 5.860180 7 7 0 2.700899 12.556628 4.412177 8 7 0 -0.483140 7.355953 6.490739 9 7 0 3.712766 4.224514 12.038990 10 6 0 3.095359 11.756918 5.438400 11 6 0 1.461347 12.153705 4.199010 12 6 0 -0.086768 10.393083 5.138057 13 6 0 -0.044952 9.172873 4.182937 14 6 0 -1.330287 8.308141 4.366300 15 6 0 -1.303749 7.079564 3.447135 16 6 0 -1.463343 7.861017 5.798929 17 6 0 -2.194676 7.256121 8.036021 18 6 0 -0.876024 7.013152 7.769757 19 6 0 2.938090 4.697858 11.320217 20 6 0 0.107442 6.424295 8.696809 21 6 0 -0.143028 6.371695 10.074291 22 6 0 0.779576 5.803397 10.938321 23 6 0 1.975744 5.285412 10.427490 24 6 0 2.242389 5.340024 9.055150 25 6 0 1.310142 5.907412 8.199187 26 6 0 0.061341 9.664369 2.744310 27 6 0 1.175565 9.352823 1.966127 28 6 0 1.266256 9.841968 0.672075 29 6 0 0.287211 10.640531 0.103489 30 6 0 -0.829292 10.957367 0.870833 31 6 0 -0.919823 10.467446 2.162866 32 1 0 4.075974 11.809854 5.889616 33 1 0 0.773211 12.537893 3.458372 34 1 0 0.973108 7.974681 5.303969 35 1 0 -2.195471 8.928513 4.118936 36 1 0 -2.751178 7.051705 8.938608 37 1 0 -1.057132 6.792157 10.479404 38 1 0 0.584342 5.765812 12.003944 39 1 0 3.171359 4.937296 8.667615 40 1 0 1.505777 5.947184 7.133925 41 1 0 1.965744 8.735895 2.374008 42 1 0 0.400651 11.002012 -0.911392 43 1 0 -1.628455 11.578224 0.483475 44 1 0 -0.935156 11.038176 4.903929 45 1 0 -0.171127 10.053128 6.171765 46 1 0 -0.415910 6.478986 3.655718 47 1 0 -2.191696 6.465509 3.611379 48 1 0 -1.283284 7.386195 2.398962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226028 4.800531 0.000000 5 N 5.455337 3.837409 5.507694 2.828136 0.000000 6 N 5.988044 5.140451 6.076764 3.061570 1.348124 7 N 7.641826 5.253097 5.409664 4.441877 2.188842 8 N 2.555499 5.214095 7.458255 2.799152 4.384662 9 N 9.343796 12.639368 13.277872 9.056306 10.180811 10 C 7.260748 5.786303 5.976506 4.017724 2.082138 11 C 6.583834 3.949152 5.078946 3.767650 1.345119 12 C 4.072404 2.987752 5.803287 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479401 14 C 2.842660 2.978230 5.882739 2.440653 3.840160 15 C 3.723322 3.831102 5.624391 2.928296 5.027531 16 C 1.734084 4.173854 7.184820 2.957709 4.272343 17 C 1.716941 6.253121 9.556359 5.014545 5.939689 18 C 2.539520 6.282452 8.831716 4.117574 5.355943 19 C 8.188671 11.525861 12.374278 8.027286 9.185944 20 C 3.984498 7.575430 9.555084 4.800187 6.068933 21 C 4.696625 8.645697 10.900892 6.118349 7.059404 22 C 6.071652 9.877661 11.715118 7.006957 7.970202 23 C 6.755330 10.156829 11.316832 6.807275 8.011783 24 C 6.293540 9.271084 10.029355 5.656161 7.156304 25 C 4.977573 7.949315 9.075323 4.518668 6.132605 26 C 5.240891 2.369221 3.620487 2.355820 2.961567 27 C 6.417437 3.620973 2.346366 2.650669 3.586552 28 C 7.575783 4.072179 1.343947 4.036336 4.584154 29 C 7.801996 3.615414 2.349650 4.947077 5.053613 30 C 6.869150 2.344334 3.607736 4.795158 4.628919 31 C 5.549276 1.353449 4.062862 3.679165 3.618178 32 H 8.066258 6.860413 6.598620 4.739461 3.123442 33 H 6.731438 3.329346 4.889002 4.256090 2.134223 34 H 4.164960 4.768173 5.749199 0.974528 3.209963 35 H 2.834519 2.249449 6.202285 3.358482 4.122525 36 H 2.452788 7.156280 10.634276 6.078247 6.865023 37 H 4.417686 8.637357 11.406982 6.613939 7.305840 38 H 6.771033 10.732343 12.757210 8.027454 8.819011 39 H 7.120635 9.728965 9.893073 5.845968 7.486351 40 H 4.918576 7.346031 8.077799 3.670178 5.633816 41 H 6.582429 4.511668 2.585862 2.263388 3.717823 42 H 8.834454 4.505964 2.589252 5.990066 6.015972 43 H 7.292119 2.556657 4.508675 5.761253 5.358823 44 H 4.094484 2.295685 6.139029 3.359590 2.079094 45 H 3.531372 3.836741 6.740422 2.705682 2.048228 46 H 4.207416 4.672382 5.544394 2.582669 5.136412 47 H 3.481107 4.401135 6.593590 3.918720 5.940850 48 H 4.619298 3.528039 4.881543 3.307598 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481069 6.442480 0.000000 9 N 9.225287 11.340912 7.628541 0.000000 10 C 1.319571 1.359510 5.769018 10.034246 0.000000 11 C 2.201634 1.320710 5.661403 11.375688 2.088905 12 C 2.435627 3.602627 3.348286 10.005528 3.475080 13 C 3.281254 4.363719 2.969707 10.016201 4.256175 14 C 4.615487 5.856809 2.477410 10.048810 5.712250 15 C 5.708838 6.853228 3.164383 10.350687 6.722717 16 C 4.748352 6.427500 1.301726 8.885642 6.007478 17 C 6.098393 8.074297 2.308076 7.753211 7.415475 18 C 5.303474 7.402556 1.381215 6.860019 6.611385 19 C 8.298965 10.466018 6.487999 1.157935 9.189714 20 C 5.692429 7.917676 2.466479 5.385868 6.926885 21 C 6.610016 8.854425 3.731794 4.830898 7.808922 22 C 7.331595 9.585831 4.877075 3.508269 8.429495 23 C 7.242147 9.464693 5.082446 2.596090 8.247724 24 C 6.414537 8.593416 4.250726 3.508515 7.415185 25 C 5.583742 7.777385 2.869307 4.832064 6.710116 26 C 3.967581 4.256079 4.434070 11.371720 4.565319 27 C 4.310262 4.309777 5.216407 11.584452 4.639177 28 C 5.374050 4.839003 6.564869 12.913093 5.452568 29 C 6.066455 5.297369 7.223493 13.976977 6.131336 30 C 5.828431 5.249858 6.683813 13.809032 6.074935 31 C 4.846285 4.746969 5.348137 12.568728 5.339808 32 H 2.099642 2.152052 6.401883 9.771598 1.080743 33 H 3.229944 2.150831 6.134018 12.303669 3.150047 34 H 3.215911 4.977428 1.977854 8.181076 4.339047 35 H 5.108564 6.101119 3.321216 10.943589 6.142779 36 H 6.974756 8.973177 3.350915 7.706358 8.280850 37 H 6.980405 9.174048 4.069002 5.637112 8.203886 38 H 8.165868 10.403361 5.836394 3.487674 9.236066 39 H 6.665998 8.739812 4.893266 3.488174 7.545916 40 H 5.160494 7.247136 2.520736 5.647836 6.257362 41 H 4.110032 4.392333 4.984852 10.808170 4.448945 42 H 7.002928 6.004029 8.298577 14.987228 6.939106 43 H 6.625221 5.927502 7.431456 14.701552 6.848184 44 H 3.264340 3.970946 4.034979 10.905883 4.128837 45 H 2.521808 4.196688 2.733835 9.136832 3.756415 46 H 5.583598 6.872006 2.968322 9.612901 6.585099 47 H 6.623977 7.853693 3.464501 10.531352 7.699997 48 H 6.029568 6.830822 4.169387 11.308709 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339844 1.550134 0.000000 14 C 4.754953 2.547338 1.559958 0.000000 15 C 5.827348 3.914035 2.551062 1.534591 0.000000 16 C 5.435138 2.956868 2.518776 1.506668 2.483359 17 C 7.216335 4.762562 4.810562 3.914174 4.677905 18 C 6.681229 4.355766 4.268530 3.669723 4.344240 19 C 10.415470 8.933334 8.936726 8.922452 9.254791 20 C 7.408738 5.334202 5.287055 4.936522 5.475392 21 C 8.397892 6.367192 6.524130 6.143335 6.765172 22 C 9.284909 7.447068 7.593973 7.342800 7.879512 23 C 9.286120 7.636777 7.628238 7.536893 7.918297 24 C 8.403474 6.804557 6.607656 6.599927 6.859368 25 C 7.418926 5.607416 5.350681 5.237021 5.548727 26 C 3.205147 2.506588 1.523979 2.531173 3.006435 27 C 3.593380 3.568861 2.536984 3.623739 3.675335 28 C 4.221547 4.698872 3.806981 4.768854 4.683669 29 C 4.521237 5.054500 4.348131 5.121318 5.137276 30 C 4.213670 4.367947 3.843129 4.414486 4.679722 31 C 3.557994 3.090513 2.553821 3.112266 3.643417 32 H 3.132516 4.460999 5.181550 6.618924 7.568539 33 H 1.081515 2.856767 3.538042 4.810389 5.840141 34 H 4.350121 2.645662 1.931016 2.509192 3.071342 35 H 4.876535 2.762282 2.165304 1.092975 2.159884 36 H 8.138770 5.719097 5.868511 4.950107 5.679094 37 H 8.633208 6.514465 6.807188 6.304193 7.042459 38 H 10.123799 8.306770 8.554077 8.274228 8.860577 39 H 8.658472 7.269029 6.956803 7.080164 7.202036 40 H 6.865611 5.126959 4.638768 4.612714 4.771598 41 H 3.907234 3.820870 2.739721 3.875052 3.818981 42 H 5.344875 6.099526 5.431068 6.173097 6.106336 43 H 4.866544 5.044451 4.688199 5.085143 5.396911 44 H 2.735789 1.091203 2.188983 2.810385 4.234232 45 H 3.311972 1.091438 2.178579 2.765563 4.189096 46 H 6.001808 4.198312 2.769946 2.164907 1.091999 47 H 6.785692 4.710340 3.502143 2.169614 1.092012 48 H 5.788120 4.239772 2.812161 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539930 4.939392 3.765114 2.454976 2.421166 25 C 4.155723 3.758908 2.487246 3.722105 1.400458 26 C 3.861015 6.236303 5.758708 10.319307 6.777348 27 C 4.886685 7.252468 6.585225 10.595952 7.417495 28 C 6.136734 8.537702 7.935279 11.943192 8.798846 29 C 6.574813 8.974355 8.560528 12.967556 9.573615 30 C 5.854531 8.179451 7.946960 12.750069 9.092421 31 C 4.506644 6.814089 6.585688 11.490375 7.752081 32 H 6.803351 8.041430 7.146017 9.020350 7.254917 33 H 5.688018 7.593440 7.199359 11.312005 8.078400 34 H 2.488815 4.244442 3.228612 7.126989 3.829418 35 H 2.120834 4.259161 4.328746 9.803588 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734847 2.724670 4.588556 2.160833 38 H 6.861860 5.068370 4.649394 2.673600 3.405609 39 H 6.185303 5.879642 4.636446 2.673583 3.405819 40 H 3.776328 4.027461 2.685804 4.597540 2.150717 41 H 4.924848 7.180335 6.337002 9.863359 6.983881 42 H 7.639943 10.041097 9.638633 13.992613 10.647018 43 H 6.488369 8.720214 8.631103 13.624527 9.850643 44 H 3.342806 5.069550 4.941385 9.816844 6.063073 45 H 2.571806 3.923449 3.505982 8.053118 4.429659 46 H 2.756896 4.791138 4.174009 8.553728 5.068480 47 H 2.695053 4.494723 4.395795 9.426849 5.581159 48 H 3.437681 5.711741 5.399117 10.229171 6.520909 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386970 0.000000 26 C 8.038164 9.086516 9.048285 7.955100 6.740171 27 C 8.738886 9.656888 9.422249 8.215528 7.123202 28 C 10.120798 11.042768 10.790445 9.565369 8.493531 29 C 10.854720 11.875768 11.752168 10.585382 9.433405 30 C 10.305484 11.423930 11.461632 10.390997 9.153360 31 C 8.942552 10.082158 10.175549 9.153885 7.886940 32 H 8.055127 8.510769 8.220196 7.432452 6.915401 33 H 9.090208 10.064944 10.129816 9.235351 8.168653 34 H 5.154736 6.041345 5.872642 4.756454 3.573442 35 H 6.798242 8.069775 8.394587 7.545731 6.169670 36 H 2.924831 4.245392 5.261213 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326507 9.129841 8.761536 7.499742 6.508674 42 H 11.934013 12.945458 12.795730 11.609568 10.477823 43 H 11.013546 12.184048 12.307444 11.285928 10.016270 44 H 7.009719 8.170502 8.489839 7.732940 6.498064 45 H 5.365021 6.456323 6.741763 6.029288 4.846809 46 H 6.425267 7.410931 7.280215 6.125165 4.893778 47 H 6.780492 7.934162 8.075863 7.110729 5.798476 48 H 7.825604 8.926438 8.915819 7.805256 6.523440 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382213 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532932 5.462888 6.244183 7.014364 7.069410 33 H 3.045289 3.540248 3.908268 3.884768 3.429496 34 H 3.199721 3.616828 5.002713 5.884063 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066063 36 H 7.287360 8.326461 9.605255 10.008537 9.167161 37 H 8.326599 9.166124 10.530108 11.147952 10.474995 38 H 10.060472 10.675859 12.061978 12.863592 12.365143 39 H 8.191640 8.269825 9.571514 10.685946 10.631852 40 H 5.930647 6.197867 7.548657 8.540459 8.353491 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471174 5.688343 6.113844 5.417630 46 H 3.347402 3.694110 4.800152 5.516445 5.289837 47 H 4.007579 4.730949 5.656626 5.990081 5.435396 48 H 2.667838 3.178192 3.938669 4.280929 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375635 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434364 4.967828 4.926366 0.000000 35 H 2.796748 7.125199 4.719856 3.514824 0.000000 36 H 7.805884 8.862638 8.517779 5.285149 5.201967 37 H 9.093481 8.520107 9.255189 5.683781 6.805541 38 H 11.009754 9.279383 10.905207 7.065403 8.938870 39 H 9.467423 7.467776 9.521365 5.037076 8.088459 40 H 7.143370 6.521129 7.581806 2.782665 5.628297 41 H 3.371846 5.124627 4.129549 3.185819 4.516369 42 H 3.388286 7.772665 4.646781 6.937085 6.028553 43 H 2.134559 7.862603 3.941951 6.556737 4.534209 44 H 2.799892 5.165123 2.693938 3.631322 2.579784 45 H 4.099204 4.604732 3.798464 2.526318 3.094647 46 H 4.288398 7.320210 6.177646 2.623586 3.062939 47 H 4.441998 8.546115 6.759285 3.893384 2.514760 48 H 3.111584 7.776572 5.647258 3.725142 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257108 8.866416 10.171791 7.449319 5.535819 42 H 11.070748 12.231036 13.937627 11.671117 9.565549 43 H 9.656042 11.097362 13.092051 11.581031 9.260697 44 H 5.955546 7.009242 8.973122 8.261328 6.070358 45 H 4.829144 5.474915 7.277783 6.601001 4.538341 46 H 5.804344 6.860898 8.438128 6.353299 4.009192 47 H 5.388508 6.968766 8.867419 7.527504 5.133060 48 H 6.710706 8.105404 9.918133 8.070747 5.680625 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966879 4.506964 0.000000 45 H 4.552393 7.169270 6.066825 1.778052 0.000000 46 H 3.522598 6.479432 6.126632 4.755404 4.377774 47 H 4.895921 6.910542 6.020040 4.915167 4.848638 48 H 3.518308 5.183456 4.621833 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903537048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000023 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2202 1116. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000002942 -0.000001194 2 9 -0.000001102 -0.000001287 -0.000000259 3 9 0.000000893 0.000002878 0.000000991 4 8 0.000000294 0.000000979 0.000000268 5 7 -0.000002365 0.000000653 0.000000828 6 7 -0.000002005 0.000001636 0.000001337 7 7 -0.000003079 0.000002142 0.000001651 8 7 0.000000799 -0.000000964 -0.000000626 9 7 0.000001345 0.000001200 0.000000186 10 6 -0.000002405 0.000002045 0.000001586 11 6 -0.000002396 0.000001230 0.000001042 12 6 -0.000001158 -0.000000121 0.000000226 13 6 0.000000021 -0.000000209 0.000000163 14 6 0.000000506 -0.000001116 -0.000000615 15 6 0.000001830 -0.000000944 -0.000000933 16 6 0.000000251 -0.000001356 -0.000000695 17 6 0.000000183 -0.000002572 -0.000001075 18 6 0.000000410 -0.000001447 -0.000000821 19 6 0.000001020 0.000000873 -0.000000101 20 6 0.000000543 -0.000000924 -0.000000501 21 6 0.000000210 -0.000001367 -0.000000602 22 6 0.000000370 -0.000000891 -0.000000433 23 6 0.000001003 0.000000182 -0.000000078 24 6 0.000001363 0.000000769 -0.000000208 25 6 0.000001303 0.000000074 -0.000000273 26 6 0.000000091 0.000000367 0.000000187 27 6 0.000000399 0.000001476 0.000000545 28 6 0.000000705 0.000001824 0.000000356 29 6 -0.000000005 0.000001127 0.000000588 30 6 -0.000000487 0.000000094 0.000000131 31 6 -0.000000367 -0.000000246 -0.000000104 32 1 -0.000002781 0.000002910 0.000002020 33 1 -0.000002577 0.000000799 0.000001104 34 1 0.000000535 0.000000522 0.000000037 35 1 0.000000117 -0.000001808 -0.000000742 36 1 0.000000033 -0.000003316 -0.000001346 37 1 -0.000000275 -0.000002226 -0.000000850 38 1 0.000000047 -0.000001255 -0.000000546 39 1 0.000001835 0.000001563 0.000000141 40 1 0.000001511 0.000000582 -0.000000198 41 1 0.000000862 0.000001995 0.000000619 42 1 0.000000135 0.000001477 0.000000560 43 1 -0.000000821 -0.000000472 0.000000046 44 1 -0.000001789 -0.000000913 0.000000175 45 1 -0.000001556 -0.000000617 0.000000181 46 1 0.000002249 -0.000000192 -0.000000705 47 1 0.000002301 -0.000001602 -0.000001279 48 1 0.000001937 -0.000000609 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000055 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= -4.09D-12 DEPred=-2.37D-11 R= 1.73D-01 Trust test= 1.73D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00141 0.00262 0.00269 0.00340 0.00622 Eigenvalues --- 0.00739 0.00927 0.01050 0.01387 0.01652 Eigenvalues --- 0.01755 0.01812 0.01913 0.02028 0.02102 Eigenvalues --- 0.02149 0.02156 0.02186 0.02197 0.02203 Eigenvalues --- 0.02208 0.02213 0.02225 0.02234 0.02237 Eigenvalues --- 0.02248 0.02269 0.02273 0.02294 0.02400 Eigenvalues --- 0.02492 0.02740 0.03144 0.03871 0.04538 Eigenvalues --- 0.04937 0.04969 0.05196 0.05382 0.05567 Eigenvalues --- 0.05663 0.05907 0.06743 0.06953 0.07553 Eigenvalues --- 0.07687 0.08514 0.08706 0.09401 0.12754 Eigenvalues --- 0.14042 0.15540 0.15724 0.15956 0.15982 Eigenvalues --- 0.15988 0.15995 0.16000 0.16003 0.16008 Eigenvalues --- 0.16020 0.16038 0.16335 0.17141 0.18047 Eigenvalues --- 0.19013 0.20031 0.21666 0.21956 0.22184 Eigenvalues --- 0.22417 0.22950 0.23020 0.23643 0.23864 Eigenvalues --- 0.24171 0.24639 0.24822 0.24840 0.24952 Eigenvalues --- 0.25138 0.25206 0.25909 0.26233 0.27446 Eigenvalues --- 0.27851 0.29399 0.30171 0.30565 0.31003 Eigenvalues --- 0.33318 0.33915 0.34490 0.34567 0.34637 Eigenvalues --- 0.34703 0.34746 0.34958 0.35403 0.35493 Eigenvalues --- 0.35504 0.35507 0.35546 0.35590 0.35597 Eigenvalues --- 0.35707 0.35937 0.36225 0.36377 0.37550 Eigenvalues --- 0.39112 0.39484 0.39960 0.42074 0.42556 Eigenvalues --- 0.43024 0.44049 0.45688 0.45831 0.46389 Eigenvalues --- 0.46752 0.46967 0.47140 0.47502 0.47538 Eigenvalues --- 0.48081 0.49433 0.50007 0.50885 0.52112 Eigenvalues --- 0.52993 0.53506 0.54188 0.56252 0.60038 Eigenvalues --- 0.64669 0.68551 1.30258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.76078862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40835303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08659 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 0.00000 0.00000 0.00002 0.00002 1.23793 D6 -0.88182 -0.00000 0.00000 0.00002 0.00002 -0.88181 D7 -2.98005 0.00000 0.00000 0.00002 0.00002 -2.98003 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08479 -0.00000 0.00000 -0.00001 -0.00001 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D12 -3.07928 0.00000 0.00000 0.00001 0.00001 -3.07927 D13 0.07108 0.00000 0.00000 0.00001 0.00001 0.07109 D14 -1.57163 -0.00000 0.00000 -0.00001 -0.00001 -1.57164 D15 2.57337 -0.00000 0.00000 -0.00001 -0.00001 2.57336 D16 0.52076 -0.00000 0.00000 -0.00001 -0.00001 0.52075 D17 1.49335 -0.00000 0.00000 -0.00001 -0.00001 1.49334 D18 -0.64483 -0.00000 0.00000 -0.00002 -0.00002 -0.64484 D19 -2.69744 -0.00000 0.00000 -0.00002 -0.00002 -2.69745 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D25 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14123 -0.00000 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0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.496496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963013 7.947846 6.665237 2 9 0 -2.011087 10.803286 2.889614 3 9 0 2.350935 9.528682 -0.056989 4 8 0 1.107017 8.410711 4.442778 5 7 0 1.133985 11.171133 5.057321 6 7 0 2.182976 10.901985 5.860200 7 7 0 2.700882 12.556645 4.412173 8 7 0 -0.483137 7.355952 6.490740 9 7 0 3.712755 4.224451 12.038965 10 6 0 3.095332 11.756954 5.438415 11 6 0 1.461334 12.153716 4.198998 12 6 0 -0.086786 10.393102 5.138053 13 6 0 -0.044952 9.172886 4.182942 14 6 0 -1.330280 8.308141 4.366303 15 6 0 -1.303722 7.079558 3.447147 16 6 0 -1.463338 7.861027 5.798934 17 6 0 -2.194663 7.256157 8.036035 18 6 0 -0.876017 7.013165 7.769762 19 6 0 2.938081 4.697809 11.320198 20 6 0 0.107446 6.424293 8.696809 21 6 0 -0.143007 6.371717 10.074295 22 6 0 0.779593 5.803404 10.938319 23 6 0 1.975740 5.285380 10.427478 24 6 0 2.242367 5.339968 9.055133 25 6 0 1.310124 5.907371 8.199177 26 6 0 0.061344 9.664371 2.744312 27 6 0 1.175573 9.352828 1.966136 28 6 0 1.266265 9.841962 0.672079 29 6 0 0.287214 10.640510 0.103482 30 6 0 -0.829294 10.957344 0.870819 31 6 0 -0.919826 10.467435 2.162856 32 1 0 4.075941 11.809901 5.889643 33 1 0 0.773206 12.537889 3.458346 34 1 0 0.973110 7.974701 5.303981 35 1 0 -2.195469 8.928502 4.118929 36 1 0 -2.751162 7.051752 8.938627 37 1 0 -1.057094 6.792211 10.479415 38 1 0 0.584373 5.765838 12.003946 39 1 0 3.171321 4.937209 8.667590 40 1 0 1.505745 5.947125 7.133911 41 1 0 1.965755 8.735910 2.374025 42 1 0 0.400656 11.001983 -0.911402 43 1 0 -1.628461 11.578190 0.483452 44 1 0 -0.935175 11.038189 4.903913 45 1 0 -0.171152 10.053154 6.171763 46 1 0 -0.415876 6.478992 3.655740 47 1 0 -2.191661 6.465493 3.611392 48 1 0 -1.283255 7.386181 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828564 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660334 4.226028 4.800531 0.000000 5 N 5.455306 3.837413 5.507702 2.828130 0.000000 6 N 5.988007 5.140456 6.076784 3.061571 1.348124 7 N 7.641796 5.253104 5.409661 4.441859 2.188842 8 N 2.555500 5.214102 7.458249 2.799152 4.384675 9 N 9.343795 12.639385 13.277859 9.056307 10.180855 10 C 7.260712 5.786310 5.976520 4.017714 2.082139 11 C 6.583808 3.949159 5.078939 3.767633 1.345119 12 C 4.072377 2.987752 5.803290 2.416288 1.449873 13 C 4.022138 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882736 2.440653 3.840160 15 C 3.723342 3.831104 5.624384 2.928295 5.027530 16 C 1.734083 4.173854 7.184816 2.957708 4.272338 17 C 1.716941 6.253117 9.556353 5.014537 5.939669 18 C 2.539520 6.282456 8.831709 4.117570 5.355945 19 C 8.188670 11.525878 12.374266 8.027287 9.185985 20 C 3.984497 7.575439 9.555075 4.800185 6.068949 21 C 4.696626 8.645702 10.900876 6.118336 7.059400 22 C 6.071653 9.877670 11.715102 7.006947 7.970210 23 C 6.755329 10.156843 11.316821 6.807276 8.011818 24 C 6.293538 9.271102 10.029351 5.656173 7.156360 25 C 4.977571 7.949332 9.075321 4.518682 6.132656 26 C 5.240883 2.369221 3.620487 2.355820 2.961570 27 C 6.417431 3.620973 2.346366 2.650668 3.586557 28 C 7.575777 4.072179 1.343947 4.036336 4.584162 29 C 7.801989 3.615414 2.349650 4.947077 5.053622 30 C 6.869142 2.344334 3.607736 4.795158 4.628928 31 C 5.549268 1.353449 4.062862 3.679164 3.618184 32 H 8.066220 6.860419 6.598639 4.739454 3.123442 33 H 6.731418 3.329353 4.888981 4.256071 2.134222 34 H 4.164949 4.768175 5.749196 0.974528 3.209969 35 H 2.834518 2.249450 6.202282 3.358483 4.122528 36 H 2.452789 7.156276 10.634270 6.078238 6.864998 37 H 4.417689 8.637355 11.406961 6.613917 7.305812 38 H 6.771036 10.732350 12.757190 8.027438 8.819007 39 H 7.120633 9.728988 9.893076 5.845990 7.486427 40 H 4.918571 7.346051 8.077806 3.670209 5.633888 41 H 6.582424 4.511668 2.585862 2.263388 3.717825 42 H 8.834448 4.505964 2.589252 5.990066 6.015982 43 H 7.292111 2.556657 4.508675 5.761253 5.358832 44 H 4.094461 2.295683 6.139029 3.359589 2.079094 45 H 3.531335 3.836738 6.740426 2.705684 2.048229 46 H 4.207436 4.672384 5.544385 2.582667 5.136407 47 H 3.481138 4.401139 6.593582 3.918719 5.940848 48 H 4.619315 3.528042 4.881536 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481081 6.442486 0.000000 9 N 9.225336 11.340957 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034295 0.000000 11 C 2.201634 1.320710 5.661412 11.375730 2.088905 12 C 2.435627 3.602626 3.348304 10.005566 3.475080 13 C 3.281256 4.363712 2.969712 10.016211 4.256172 14 C 4.615487 5.856804 2.477408 10.048804 5.712247 15 C 5.708838 6.853219 3.164366 10.350653 6.722711 16 C 4.748345 6.427493 1.301726 8.885641 6.007469 17 C 6.098364 8.074275 2.308077 7.753210 7.415446 18 C 5.303469 7.402553 1.381215 6.860018 6.611378 19 C 8.299009 10.466058 6.487998 1.157935 9.189757 20 C 5.692442 7.917686 2.466478 5.385868 6.926894 21 C 6.610001 8.854415 3.731792 4.830899 7.808905 22 C 7.331596 9.585833 4.877074 3.508269 8.429492 23 C 7.242184 9.464725 5.082445 2.596090 8.247758 24 C 6.414605 8.593471 4.250726 3.508515 7.415248 25 C 5.583802 7.777432 2.869307 4.832063 6.710170 26 C 3.967590 4.256074 4.434071 11.371725 4.565323 27 C 4.310277 4.309769 5.216404 11.584448 4.639183 28 C 5.374068 4.839002 6.564866 12.913088 5.452581 29 C 6.066472 5.297375 7.223491 13.976977 6.131352 30 C 5.828444 5.249867 6.683814 13.809039 6.074949 31 C 4.846294 4.746973 5.348140 12.568738 5.339816 32 H 2.099642 2.152052 6.401888 9.771649 1.080743 33 H 3.229944 2.150831 6.134027 12.303708 3.150048 34 H 3.215921 4.977422 1.977853 8.181079 4.339048 35 H 5.108566 6.101121 3.321218 10.943591 6.142781 36 H 6.974720 8.973150 3.350915 7.706357 8.280815 37 H 6.980361 9.174013 4.069000 5.637113 8.203840 38 H 8.165853 10.403350 5.836392 3.487675 9.236048 39 H 6.666094 8.739891 4.893266 3.488172 7.546010 40 H 5.160583 7.247204 2.520736 5.647836 6.257444 41 H 4.110046 4.392320 4.984847 10.808161 4.448947 42 H 7.002947 6.004038 8.298575 14.987226 6.939124 43 H 6.625234 5.927515 7.431458 14.701563 6.848199 44 H 3.264338 3.970949 4.035001 10.905928 4.128838 45 H 2.521806 4.196690 2.733858 9.136880 3.756415 46 H 5.583596 6.871989 2.968301 9.612857 6.585088 47 H 6.623975 7.853685 3.464480 10.531305 7.699991 48 H 6.029571 6.830814 4.169373 11.308674 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216319 4.762549 4.810555 3.914175 4.677912 18 C 6.681230 4.355773 4.268530 3.669721 4.344231 19 C 10.415509 8.933370 8.936735 8.922447 9.254758 20 C 7.408752 5.334221 5.287058 4.936519 5.475374 21 C 8.397889 6.367196 6.524125 6.143332 6.765160 22 C 9.284917 7.447082 7.593972 7.342797 7.879494 23 C 9.286152 7.636809 7.628246 7.536889 7.918268 24 C 8.403524 6.804604 6.607673 6.599923 6.859331 25 C 7.418970 5.607461 5.350697 5.237017 5.548693 26 C 3.205140 2.506589 1.523979 2.531172 3.006433 27 C 3.593370 3.568863 2.536984 3.623737 3.675330 28 C 4.221542 4.698875 3.806982 4.768851 4.683664 29 C 4.521238 5.054502 4.348131 5.121316 5.137271 30 C 4.213676 4.367949 3.843129 4.414485 4.679719 31 C 3.557996 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181548 6.618921 7.568534 33 H 1.081515 2.856766 3.538032 4.810385 5.840131 34 H 4.350117 2.645671 1.931017 2.509188 3.071331 35 H 4.876538 2.762284 2.165305 1.092975 2.159884 36 H 8.138750 5.719081 5.868503 4.950108 5.679103 37 H 8.633183 6.514450 6.807174 6.304190 7.042456 38 H 10.123797 8.306775 8.554071 8.274224 8.860562 39 H 8.658542 7.269089 6.956827 7.080160 7.201992 40 H 6.865673 5.127018 4.638795 4.612709 4.771555 41 H 3.907219 3.820872 2.739721 3.875049 3.818975 42 H 5.344878 6.099528 5.431068 6.173094 6.106330 43 H 4.866554 5.044453 4.688199 5.085141 5.396910 44 H 2.735793 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001795 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169613 1.092012 48 H 5.788113 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939389 3.765114 2.454976 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758706 10.319311 6.777349 27 C 4.886682 7.252461 6.585220 10.595948 7.417491 28 C 6.136731 8.537696 7.935273 11.943187 8.798842 29 C 6.574810 8.974350 8.560525 12.967556 9.573613 30 C 5.854529 8.179447 7.946959 12.750075 9.092423 31 C 4.506642 6.814084 6.585688 11.490384 7.752085 32 H 6.803341 8.041397 7.146007 9.020394 7.254923 33 H 5.688015 7.593430 7.199363 11.312041 8.078415 34 H 2.488810 4.244433 3.228606 7.126991 3.829415 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936633 37 H 4.818122 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027456 2.685802 4.597540 2.150716 41 H 4.924845 7.180328 6.336994 9.863351 6.983873 42 H 7.639940 10.041092 9.638629 13.992612 10.647016 43 H 6.488368 8.720210 8.631103 13.624537 9.850648 44 H 3.342809 5.069543 4.941398 9.816886 6.063098 45 H 2.571802 3.923429 3.505990 8.053163 4.429684 46 H 2.756897 4.791144 4.173997 8.553687 5.068455 47 H 2.695053 4.494733 4.395783 9.426805 5.581134 48 H 3.437681 5.711747 5.399108 10.229139 6.520892 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086512 9.048288 7.955111 6.740182 27 C 8.738874 9.656877 9.422246 8.215533 7.123207 28 C 10.120786 11.042757 10.790440 9.565371 8.493534 29 C 10.854713 11.875762 11.752167 10.585387 9.433409 30 C 10.305481 11.423930 11.461637 10.391007 9.153369 31 C 8.942551 10.082160 10.175557 9.153898 7.886952 32 H 8.055103 8.510761 8.220230 7.432520 6.915457 33 H 9.090210 10.064955 10.129846 9.235395 8.168692 34 H 5.154723 6.041336 5.872643 4.756466 3.573456 35 H 6.798245 8.069778 8.394589 7.545732 6.169671 36 H 2.924835 4.245394 5.261211 5.280067 4.283741 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129825 8.761527 7.499743 6.508677 42 H 11.934005 12.945451 12.795728 11.609571 10.477826 43 H 11.013546 12.184052 12.307452 11.285940 10.016280 44 H 7.009732 8.170524 8.489877 7.732989 6.498109 45 H 5.365028 6.456342 6.741804 6.029346 4.846865 46 H 6.425248 7.410906 7.280177 6.125118 4.893735 47 H 6.780479 7.934140 8.075824 7.110677 5.798428 48 H 7.825592 8.926420 8.915790 7.805221 6.523409 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462898 6.244200 7.014383 7.069426 33 H 3.045274 3.540227 3.908249 3.884758 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022250 4.969787 5.021802 4.066061 36 H 7.287353 8.326454 9.605249 10.008532 9.167157 37 H 8.326586 9.166105 10.530091 11.147939 10.474987 38 H 10.060464 10.675844 12.061963 12.863583 12.365141 39 H 8.191657 8.269836 9.571522 10.685956 10.631867 40 H 5.930666 6.197881 7.548667 8.540469 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347399 3.694104 4.800145 5.516439 5.289833 47 H 4.007578 4.730945 5.656620 5.990077 5.435394 48 H 2.667838 3.178188 3.938663 4.280923 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375644 0.000000 33 H 2.971772 4.165241 0.000000 34 H 4.434365 4.967829 4.926360 0.000000 35 H 2.796748 7.125200 4.719860 3.514823 0.000000 36 H 7.805879 8.862597 8.517767 5.285138 5.201969 37 H 9.093473 8.520051 9.255173 5.683760 6.805544 38 H 11.009753 9.279356 10.905211 7.065389 8.938874 39 H 9.467441 7.467880 9.521424 5.037098 8.088460 40 H 7.143387 6.521216 7.581858 2.782698 5.628296 41 H 3.371846 5.124633 4.129524 3.185816 4.516367 42 H 3.388286 7.772687 4.646773 6.937083 6.028550 43 H 2.134559 7.862620 3.941956 6.556737 4.534207 44 H 2.799890 5.165123 2.693944 3.631331 2.579790 45 H 4.099203 4.604732 3.798467 2.526331 3.094645 46 H 4.288396 7.320200 6.177630 2.623571 3.062939 47 H 4.442000 8.546108 6.759279 3.893371 2.514761 48 H 3.111584 7.776571 5.647247 3.725132 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709091 2.464153 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866393 10.171770 7.449327 5.535833 42 H 11.070744 12.231023 13.937617 11.671125 9.565557 43 H 9.656039 11.097357 13.092053 11.581047 9.260710 44 H 5.955536 7.009238 8.973137 8.261388 6.070413 45 H 4.829120 5.474898 7.277792 6.601073 4.538412 46 H 5.804353 6.860890 8.438106 6.353245 4.009138 47 H 5.388523 6.968768 8.867403 7.527441 5.132997 48 H 6.710714 8.105400 9.918118 8.070705 5.680586 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506963 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522590 6.479425 6.126630 4.755406 4.377773 47 H 4.895915 6.910537 6.020040 4.915172 4.848635 48 H 3.518303 5.183450 4.621831 4.442189 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903422299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000025 0.000015 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000002927 -0.000001197 2 9 -0.000000910 -0.000001324 -0.000000306 3 9 0.000001017 0.000002861 0.000000883 4 8 0.000000548 0.000000837 0.000000154 5 7 -0.000001782 0.000000730 0.000001088 6 7 -0.000002148 0.000001312 0.000000919 7 7 -0.000002816 0.000002274 0.000001799 8 7 0.000000503 -0.000000774 -0.000000364 9 7 0.000001288 0.000001296 0.000000181 10 6 -0.000002708 0.000002215 0.000001588 11 6 -0.000002564 0.000001048 0.000001225 12 6 -0.000001314 -0.000000211 0.000000314 13 6 -0.000000256 -0.000000068 0.000000067 14 6 0.000000592 -0.000000977 -0.000000626 15 6 0.000001739 -0.000000857 -0.000000835 16 6 0.000000643 -0.000001762 -0.000000656 17 6 0.000000135 -0.000002685 -0.000001119 18 6 0.000000548 -0.000001461 -0.000000962 19 6 0.000001050 0.000000809 -0.000000098 20 6 0.000000588 -0.000000879 -0.000000534 21 6 0.000000158 -0.000001466 -0.000000621 22 6 0.000000366 -0.000000871 -0.000000504 23 6 0.000001121 0.000000145 -0.000000196 24 6 0.000001364 0.000000758 0.000000045 25 6 0.000001259 0.000000203 -0.000000276 26 6 -0.000000035 0.000000393 0.000000122 27 6 0.000000613 0.000001391 0.000000374 28 6 0.000000483 0.000001826 0.000000639 29 6 0.000000101 0.000001183 0.000000427 30 6 -0.000000388 0.000000083 0.000000193 31 6 -0.000000708 -0.000000165 -0.000000024 32 1 -0.000002778 0.000002921 0.000001949 33 1 -0.000002604 0.000000875 0.000000992 34 1 0.000000441 0.000000544 0.000000165 35 1 0.000000124 -0.000001691 -0.000000751 36 1 0.000000015 -0.000003255 -0.000001359 37 1 -0.000000266 -0.000002306 -0.000000845 38 1 0.000000025 -0.000001294 -0.000000508 39 1 0.000001836 0.000001620 0.000000132 40 1 0.000001547 0.000000588 -0.000000175 41 1 0.000000839 0.000001992 0.000000598 42 1 0.000000112 0.000001484 0.000000593 43 1 -0.000000800 -0.000000462 0.000000049 44 1 -0.000001930 -0.000000913 0.000000127 45 1 -0.000001458 -0.000000568 0.000000166 46 1 0.000002289 -0.000000218 -0.000000692 47 1 0.000002273 -0.000001629 -0.000001308 48 1 0.000001932 -0.000000626 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000085 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 27 65 DE= -2.23D-11 DEPred=-1.50D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00241 0.00293 0.00522 0.00588 Eigenvalues --- 0.00737 0.00952 0.01145 0.01559 0.01655 Eigenvalues --- 0.01784 0.01864 0.01927 0.02030 0.02102 Eigenvalues --- 0.02149 0.02156 0.02189 0.02197 0.02201 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02249 Eigenvalues --- 0.02263 0.02269 0.02294 0.02322 0.02428 Eigenvalues --- 0.02499 0.02732 0.03137 0.03875 0.04539 Eigenvalues --- 0.04920 0.05114 0.05188 0.05508 0.05586 Eigenvalues --- 0.05674 0.05969 0.06748 0.07094 0.07680 Eigenvalues --- 0.08007 0.08507 0.08712 0.09528 0.12815 Eigenvalues --- 0.14870 0.15631 0.15706 0.15958 0.15983 Eigenvalues --- 0.15989 0.15995 0.16001 0.16003 0.16010 Eigenvalues --- 0.16021 0.16049 0.16343 0.17210 0.18017 Eigenvalues --- 0.19200 0.20093 0.21849 0.22012 0.22200 Eigenvalues --- 0.22595 0.22957 0.23094 0.23631 0.23842 Eigenvalues --- 0.24174 0.24630 0.24753 0.24912 0.24968 Eigenvalues --- 0.25178 0.25200 0.25905 0.26323 0.27432 Eigenvalues --- 0.27937 0.29413 0.30497 0.30732 0.31308 Eigenvalues --- 0.33308 0.34079 0.34507 0.34569 0.34674 Eigenvalues --- 0.34743 0.34820 0.34970 0.35401 0.35493 Eigenvalues --- 0.35510 0.35511 0.35547 0.35586 0.35659 Eigenvalues --- 0.35718 0.35938 0.36244 0.36575 0.37470 Eigenvalues --- 0.39246 0.39446 0.40101 0.42063 0.42561 Eigenvalues --- 0.43023 0.44118 0.45779 0.45858 0.46368 Eigenvalues --- 0.46933 0.47003 0.47230 0.47464 0.47580 Eigenvalues --- 0.48093 0.49567 0.50010 0.51931 0.52684 Eigenvalues --- 0.52956 0.53539 0.54203 0.56268 0.59982 Eigenvalues --- 0.64885 0.68627 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.67566806D-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= 1.65503347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 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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 0.000039 0.000004 NO Predicted change in Energy=-4.026667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.947795 6.665217 2 9 0 -2.011079 10.803304 2.889633 3 9 0 2.350915 9.528682 -0.057004 4 8 0 1.107008 8.410682 4.442760 5 7 0 1.134012 11.171102 5.057321 6 7 0 2.183005 10.901935 5.860191 7 7 0 2.700915 12.556612 4.412185 8 7 0 -0.483140 7.355957 6.490739 9 7 0 3.712773 4.224529 12.038991 10 6 0 3.095364 11.756904 5.438414 11 6 0 1.461363 12.153695 4.199011 12 6 0 -0.086768 10.393084 5.138056 13 6 0 -0.044955 9.172874 4.182936 14 6 0 -1.330291 8.308143 4.366300 15 6 0 -1.303755 7.079568 3.447132 16 6 0 -1.463345 7.861017 5.798928 17 6 0 -2.194679 7.256111 8.036017 18 6 0 -0.876025 7.013151 7.769755 19 6 0 2.938095 4.697870 11.320217 20 6 0 0.107443 6.424297 8.696808 21 6 0 -0.143032 6.371688 10.074289 22 6 0 0.779574 5.803394 10.938319 23 6 0 1.975748 5.285421 10.427490 24 6 0 2.242396 5.340041 9.055151 25 6 0 1.310148 5.907426 8.199188 26 6 0 0.061339 9.664369 2.744310 27 6 0 1.175561 9.352821 1.966125 28 6 0 1.266251 9.841966 0.672073 29 6 0 0.287206 10.640530 0.103488 30 6 0 -0.829295 10.957368 0.870832 31 6 0 -0.919826 10.467448 2.162867 32 1 0 4.075976 11.809838 5.889636 33 1 0 0.773234 12.537881 3.458366 34 1 0 0.973105 7.974683 5.303968 35 1 0 -2.195475 8.928517 4.118938 36 1 0 -2.751182 7.051689 8.938602 37 1 0 -1.057141 6.792141 10.479401 38 1 0 0.584337 5.765802 12.003942 39 1 0 3.171371 4.937322 8.667617 40 1 0 1.505786 5.947204 7.133927 41 1 0 1.965739 8.735892 2.374005 42 1 0 0.400646 11.002010 -0.911394 43 1 0 -1.628458 11.578226 0.483475 44 1 0 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6.253124 9.556358 5.014545 5.939694 18 C 2.539520 6.282452 8.831715 4.117573 5.355941 19 C 8.188671 11.525858 12.374275 8.027283 9.185930 20 C 3.984498 7.575429 9.555082 4.800186 6.068926 21 C 4.696625 8.645699 10.900893 6.118351 7.059403 22 C 6.071652 9.877662 11.715119 7.006958 7.970197 23 C 6.755330 10.156826 11.316829 6.807273 8.011771 24 C 6.293540 9.271079 10.029349 5.656155 7.156285 25 C 4.977574 7.949311 9.075318 4.518662 6.132587 26 C 5.240893 2.369221 3.620487 2.355820 2.961569 27 C 6.417438 3.620972 2.346366 2.650669 3.586553 28 C 7.575784 4.072179 1.343947 4.036336 4.584157 29 C 7.801997 3.615414 2.349650 4.947077 5.053618 30 C 6.869152 2.344335 3.607736 4.795158 4.628925 31 C 5.549280 1.353449 4.062862 3.679164 3.618182 32 H 8.066259 6.860421 6.598639 4.739461 3.123442 33 H 6.731454 3.329356 4.888986 4.256079 2.134222 34 H 4.164960 4.768173 5.749200 0.974528 3.209956 35 H 2.834519 2.249449 6.202285 3.358482 4.122527 36 H 2.452788 7.156284 10.634276 6.078248 6.865030 37 H 4.417686 8.637361 11.406985 6.613943 7.305846 38 H 6.771034 10.732345 12.757212 8.027456 8.819010 39 H 7.120636 9.728959 9.893065 5.845960 7.486325 40 H 4.918576 7.346025 8.077791 3.670167 5.633792 41 H 6.582430 4.511668 2.585862 2.263389 3.717822 42 H 8.834455 4.505964 2.589252 5.990066 6.015977 43 H 7.292122 2.556657 4.508675 5.761253 5.358829 44 H 4.094502 2.295682 6.139025 3.359590 2.079094 45 H 3.531380 3.836737 6.740424 2.705685 2.048228 46 H 4.207410 4.672381 5.544390 2.582670 5.136411 47 H 3.481099 4.401132 6.593587 3.918720 5.940849 48 H 4.619293 3.528035 4.881540 3.307598 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481058 6.442469 0.000000 9 N 9.225264 11.340883 7.628541 0.000000 10 C 1.319571 1.359510 5.769005 10.034216 0.000000 11 C 2.201634 1.320710 5.661396 11.375667 2.088905 12 C 2.435627 3.602627 3.348284 10.005523 3.475080 13 C 3.281256 4.363718 2.969705 10.016199 4.256176 14 C 4.615486 5.856809 2.477411 10.048810 5.712250 15 C 5.708838 6.853227 3.164387 10.350693 6.722717 16 C 4.748348 6.427498 1.301726 8.885642 6.007473 17 C 6.098390 8.074300 2.308076 7.753211 7.415473 18 C 5.303465 7.402550 1.381215 6.860019 6.611375 19 C 8.298943 10.465992 6.487999 1.157935 9.189685 20 C 5.692415 7.917663 2.466479 5.385868 6.926868 21 C 6.610008 8.854419 3.731794 4.830898 7.808911 22 C 7.331584 9.585820 4.877076 3.508269 8.429480 23 C 7.242127 9.464670 5.082446 2.596090 8.247698 24 C 6.414511 8.593385 4.250726 3.508515 7.415151 25 C 5.583717 7.777358 2.869307 4.832064 6.710087 26 C 3.967588 4.256082 4.434068 11.371717 4.565327 27 C 4.310272 4.309778 5.216406 11.584449 4.639186 28 C 5.374062 4.839008 6.564868 12.913090 5.452582 29 C 6.066467 5.297380 7.223492 13.976974 6.131352 30 C 5.828441 5.249871 6.683811 13.809029 6.074949 31 C 4.846292 4.746978 5.348135 12.568725 5.339818 32 H 2.099642 2.152052 6.401869 9.771560 1.080743 33 H 3.229944 2.150831 6.134012 12.303651 3.150048 34 H 3.215905 4.977417 1.977852 8.181074 4.339039 35 H 5.108564 6.101123 3.321216 10.943589 6.142781 36 H 6.974755 8.973182 3.350914 7.706359 8.280850 37 H 6.980404 9.174051 4.069003 5.637112 8.203884 38 H 8.165860 10.403354 5.836394 3.487673 9.236055 39 H 6.665966 8.739771 4.893265 3.488174 7.545875 40 H 5.160463 7.247102 2.520735 5.647836 6.257326 41 H 4.110041 4.392329 4.984850 10.808167 4.448951 42 H 7.002941 6.004042 8.298576 14.987225 6.939123 43 H 6.625231 5.927518 7.431455 14.701549 6.848199 44 H 3.264338 3.970946 4.034982 10.905882 4.128836 45 H 2.521806 4.196688 2.733833 9.136830 3.756413 46 H 5.583599 6.872002 2.968327 9.612908 6.585098 47 H 6.623976 7.853692 3.464506 10.531360 7.699997 48 H 6.029570 6.830821 4.169390 11.308714 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754953 2.547339 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534591 0.000000 16 C 5.435139 2.956870 2.518776 1.506668 2.483359 17 C 7.216341 4.762569 4.810564 3.914174 4.677903 18 C 6.681227 4.355768 4.268531 3.669723 4.344241 19 C 10.415452 8.933330 8.936723 8.922452 9.254796 20 C 7.408730 5.334202 5.287054 4.936522 5.475395 21 C 8.397891 6.367196 6.524132 6.143336 6.765174 22 C 9.284904 7.447071 7.593974 7.342801 7.879515 23 C 9.286104 7.636774 7.628236 7.536894 7.918302 24 C 8.403451 6.804549 6.607651 6.599927 6.859374 25 C 7.418905 5.607409 5.350676 5.237021 5.548733 26 C 3.205146 2.506588 1.523979 2.531173 3.006433 27 C 3.593376 3.568861 2.536984 3.623739 3.675333 28 C 4.221546 4.698872 3.806981 4.768853 4.683666 29 C 4.521241 5.054499 4.348131 5.121317 5.137272 30 C 4.213678 4.367947 3.843129 4.414485 4.679718 31 C 3.558001 3.090512 2.553821 3.112266 3.643415 32 H 3.132516 4.460998 5.181552 6.618923 7.568540 33 H 1.081515 2.856766 3.538037 4.810389 5.840136 34 H 4.350111 2.645661 1.931016 2.509193 3.071345 35 H 4.876540 2.762282 2.165304 1.092975 2.159884 36 H 8.138779 5.719106 5.868514 4.950107 5.679090 37 H 8.633216 6.514475 6.807193 6.304195 7.042459 38 H 10.123798 8.306775 8.554079 8.274229 8.860579 39 H 8.658441 7.269017 6.956796 7.080164 7.202043 40 H 6.865583 5.126946 4.638759 4.612713 4.771606 41 H 3.907226 3.820870 2.739722 3.875051 3.818980 42 H 5.344879 6.099525 5.431068 6.173096 6.106332 43 H 4.866555 5.044451 4.688199 5.085142 5.396908 44 H 2.735790 1.091203 2.188984 2.810390 4.234234 45 H 3.311972 1.091438 2.178579 2.765562 4.189096 46 H 6.001804 4.198313 2.769946 2.164907 1.091999 47 H 6.785691 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239771 2.812161 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539930 4.939392 3.765115 2.454976 2.421167 25 C 4.155723 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758708 10.319304 6.777347 27 C 4.886684 7.252468 6.585225 10.595949 7.417494 28 C 6.136733 8.537702 7.935278 11.943189 8.798845 29 C 6.574812 8.974356 8.560528 12.967553 9.573614 30 C 5.854531 8.179453 7.946960 12.750066 9.092420 31 C 4.506644 6.814091 6.585688 11.490372 7.752080 32 H 6.803345 8.041424 7.146004 9.020314 7.254897 33 H 5.688020 7.593450 7.199359 11.311989 8.078395 34 H 2.488814 4.244442 3.228611 7.126986 3.829416 35 H 2.120834 4.259161 4.328746 9.803588 5.703634 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818125 2.734846 2.724670 4.588556 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673583 3.405819 40 H 3.776327 4.027461 2.685804 4.597540 2.150716 41 H 4.924848 7.180335 6.337001 9.863357 6.983880 42 H 7.639943 10.041097 9.638633 13.992610 10.647017 43 H 6.488370 8.720216 8.631103 13.624525 9.850643 44 H 3.342814 5.069564 4.941393 9.816843 6.063078 45 H 2.571806 3.923456 3.505985 8.053116 4.429660 46 H 2.756897 4.791135 4.174011 8.553735 5.068484 47 H 2.695054 4.494719 4.395796 9.426856 5.581163 48 H 3.437681 5.711739 5.399117 10.229176 6.520911 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407331 1.386970 0.000000 26 C 8.038166 9.086517 9.048282 7.955095 6.740166 27 C 8.738888 9.656889 9.422247 8.215523 7.123197 28 C 10.120799 11.042768 10.790443 9.565364 8.493526 29 C 10.854722 11.875768 11.752165 10.585377 9.433400 30 C 10.305485 11.423931 11.461630 10.390992 9.153356 31 C 8.942553 10.082159 10.175547 9.153880 7.886936 32 H 8.055112 8.510748 8.220164 7.432413 6.915367 33 H 9.090210 10.064942 10.129803 9.235331 8.168635 34 H 5.154737 6.041346 5.872640 4.756449 3.573436 35 H 6.798243 8.069775 8.394586 7.545731 6.169670 36 H 2.924831 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326509 9.129841 8.761534 7.499737 6.508669 42 H 11.934014 12.945459 12.795727 11.609563 10.477819 43 H 11.013548 12.184049 12.307442 11.285924 10.016266 44 H 7.009729 8.170509 8.489840 7.732936 6.498061 45 H 5.365027 6.456327 6.741762 6.029283 4.846804 46 H 6.425269 7.410935 7.280221 6.125173 4.893785 47 H 6.780493 7.934165 8.075870 7.110738 5.798486 48 H 7.825605 8.926440 8.915823 7.805262 6.523445 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462901 6.244201 7.014384 7.069426 33 H 3.045282 3.540234 3.908255 3.884762 3.429498 34 H 3.199721 3.616829 5.002713 5.884063 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066063 36 H 7.287362 8.326461 9.605255 10.008538 9.167164 37 H 8.326604 9.166128 10.530112 11.147956 10.474999 38 H 10.060474 10.675861 12.061980 12.863594 12.365146 39 H 8.191632 8.269817 9.571506 10.685939 10.631845 40 H 5.930639 6.197858 7.548649 8.540451 8.353484 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746687 3.990766 4.917893 4.969555 4.035290 45 H 3.457256 4.471175 5.688344 6.113844 5.417628 46 H 3.347400 3.694108 4.800148 5.516441 5.289833 47 H 4.007577 4.730947 5.656622 5.990077 5.435392 48 H 2.667835 3.178190 3.938665 4.280924 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434364 4.967820 4.926355 0.000000 35 H 2.796749 7.125201 4.719862 3.514825 0.000000 36 H 7.805887 8.862634 8.517793 5.285149 5.201967 37 H 9.093485 8.520101 9.255200 5.683784 6.805542 38 H 11.009756 9.279367 10.905209 7.065404 8.938870 39 H 9.467416 7.467728 9.521336 5.037069 8.088458 40 H 7.143363 6.521090 7.581781 2.782655 5.628296 41 H 3.371847 5.124637 4.129531 3.185820 4.516370 42 H 3.388286 7.772686 4.646776 6.937085 6.028553 43 H 2.134559 7.862620 3.941958 6.556737 4.534209 44 H 2.799887 5.165121 2.693940 3.631323 2.579788 45 H 4.099202 4.604730 3.798465 2.526320 3.094643 46 H 4.288395 7.320210 6.177639 2.623591 3.062939 47 H 4.441996 8.546114 6.759283 3.893388 2.514760 48 H 3.111580 7.776576 5.647251 3.725145 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753791 4.298221 4.959740 2.479161 0.000000 41 H 8.257108 8.866420 10.171794 7.449311 5.535810 42 H 11.070749 12.231040 13.937629 11.671110 9.565541 43 H 9.656046 11.097366 13.092054 11.581024 9.260691 44 H 5.955563 7.009258 8.973131 8.261320 6.070350 45 H 4.829152 5.474925 7.277789 6.600993 4.538331 46 H 5.804340 6.860899 8.438130 6.353309 4.009202 47 H 5.388502 6.968764 8.867420 7.527516 5.133072 48 H 6.710702 8.105404 9.918134 8.070754 5.680631 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485108 5.966874 4.506960 0.000000 45 H 4.552396 7.169270 6.066823 1.778052 0.000000 46 H 3.522596 6.479428 6.126629 4.755407 4.377777 47 H 4.895920 6.910537 6.020036 4.915170 4.848638 48 H 3.518307 5.183451 4.621828 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905022330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000027 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2071 702. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000002903 -0.000001188 2 9 -0.000001170 -0.000001241 -0.000000267 3 9 0.000000886 0.000002890 0.000000983 4 8 0.000000404 0.000000975 0.000000304 5 7 -0.000002630 0.000000724 0.000000942 6 7 -0.000001920 0.000001599 0.000001367 7 7 -0.000003086 0.000002164 0.000001792 8 7 0.000000706 -0.000000954 -0.000000619 9 7 0.000001311 0.000001202 0.000000158 10 6 -0.000002325 0.000002115 0.000001442 11 6 -0.000002407 0.000001040 0.000000988 12 6 -0.000000994 -0.000000144 0.000000165 13 6 -0.000000104 -0.000000249 0.000000263 14 6 0.000000714 -0.000000933 -0.000000581 15 6 0.000001657 -0.000001000 -0.000000931 16 6 0.000000213 -0.000001493 -0.000000653 17 6 0.000000176 -0.000002595 -0.000001032 18 6 0.000000436 -0.000001441 -0.000000844 19 6 0.000001051 0.000000882 -0.000000083 20 6 0.000000501 -0.000000881 -0.000000512 21 6 0.000000233 -0.000001393 -0.000000555 22 6 0.000000267 -0.000000818 -0.000000479 23 6 0.000001062 0.000000127 0.000000022 24 6 0.000001231 0.000000835 -0.000000346 25 6 0.000001444 0.000000018 -0.000000300 26 6 0.000000166 0.000000358 0.000000036 27 6 0.000000386 0.000001418 0.000000636 28 6 0.000000644 0.000001860 0.000000320 29 6 0.000000064 0.000001154 0.000000518 30 6 -0.000000472 0.000000076 0.000000203 31 6 -0.000000328 -0.000000263 -0.000000239 32 1 -0.000002785 0.000002906 0.000002028 33 1 -0.000002532 0.000000881 0.000001102 34 1 0.000000510 0.000000543 -0.000000011 35 1 0.000000117 -0.000001801 -0.000000719 36 1 0.000000032 -0.000003314 -0.000001334 37 1 -0.000000273 -0.000002214 -0.000000823 38 1 0.000000035 -0.000001247 -0.000000525 39 1 0.000001878 0.000001535 0.000000120 40 1 0.000001532 0.000000564 -0.000000182 41 1 0.000000835 0.000002019 0.000000636 42 1 0.000000137 0.000001467 0.000000581 43 1 -0.000000856 -0.000000468 0.000000058 44 1 -0.000001838 -0.000000958 0.000000211 45 1 -0.000001560 -0.000000599 0.000000167 46 1 0.000002286 -0.000000172 -0.000000701 47 1 0.000002342 -0.000001607 -0.000001300 48 1 0.000001955 -0.000000663 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000073 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= 4.46D-11 DEPred=-4.03D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00259 0.00290 0.00348 0.00604 Eigenvalues --- 0.00733 0.00943 0.01022 0.01368 0.01653 Eigenvalues --- 0.01753 0.01809 0.01913 0.02028 0.02102 Eigenvalues --- 0.02148 0.02155 0.02185 0.02197 0.02201 Eigenvalues --- 0.02208 0.02214 0.02226 0.02234 0.02241 Eigenvalues --- 0.02251 0.02269 0.02274 0.02294 0.02401 Eigenvalues --- 0.02492 0.02728 0.03133 0.03860 0.04536 Eigenvalues --- 0.04941 0.04977 0.05174 0.05407 0.05566 Eigenvalues --- 0.05663 0.05906 0.06749 0.06971 0.07550 Eigenvalues --- 0.07698 0.08529 0.08712 0.09407 0.12765 Eigenvalues --- 0.14145 0.15567 0.15734 0.15956 0.15982 Eigenvalues --- 0.15988 0.15995 0.16001 0.16004 0.16008 Eigenvalues --- 0.16020 0.16040 0.16351 0.17277 0.18045 Eigenvalues --- 0.19051 0.20060 0.21648 0.21967 0.22168 Eigenvalues --- 0.22482 0.22964 0.23026 0.23644 0.23879 Eigenvalues --- 0.24121 0.24629 0.24816 0.24863 0.24949 Eigenvalues --- 0.25148 0.25208 0.25920 0.26287 0.27615 Eigenvalues --- 0.27905 0.29406 0.30260 0.30628 0.31039 Eigenvalues --- 0.33297 0.33924 0.34408 0.34566 0.34586 Eigenvalues --- 0.34697 0.34738 0.34965 0.35398 0.35494 Eigenvalues --- 0.35498 0.35509 0.35546 0.35586 0.35604 Eigenvalues --- 0.35718 0.35944 0.36185 0.36362 0.37302 Eigenvalues --- 0.39154 0.39388 0.40038 0.42078 0.42555 Eigenvalues --- 0.43059 0.44051 0.45684 0.45826 0.46384 Eigenvalues --- 0.46765 0.46918 0.47147 0.47456 0.47525 Eigenvalues --- 0.48087 0.49505 0.49967 0.50942 0.52015 Eigenvalues --- 0.53030 0.53525 0.54209 0.56303 0.60028 Eigenvalues --- 0.64701 0.68601 1.30221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.14870206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.248200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947811 6.665225 2 9 0 -2.011081 10.803300 2.889625 3 9 0 2.350922 9.528677 -0.056997 4 8 0 1.107011 8.410694 4.442768 5 7 0 1.134001 11.171115 5.057322 6 7 0 2.182995 10.901954 5.860194 7 7 0 2.700904 12.556622 4.412177 8 7 0 -0.483140 7.355957 6.490741 9 7 0 3.712768 4.224502 12.038980 10 6 0 3.095354 11.756920 5.438410 11 6 0 1.461352 12.153703 4.199005 12 6 0 -0.086775 10.393092 5.138056 13 6 0 -0.044954 9.172880 4.182940 14 6 0 -1.330288 8.308145 4.366303 15 6 0 -1.303745 7.079567 3.447139 16 6 0 -1.463344 7.861022 5.798931 17 6 0 -2.194674 7.256124 8.036023 18 6 0 -0.876023 7.013155 7.769758 19 6 0 2.938091 4.697849 11.320209 20 6 0 0.107443 6.424296 8.696808 21 6 0 -0.143025 6.371693 10.074290 22 6 0 0.779579 5.803392 10.938318 23 6 0 1.975746 5.285407 10.427485 24 6 0 2.242388 5.340021 9.055144 25 6 0 1.310142 5.907412 8.199184 26 6 0 0.061341 9.664371 2.744311 27 6 0 1.175565 9.352822 1.966130 28 6 0 1.266257 9.841961 0.672076 29 6 0 0.287211 10.640520 0.103486 30 6 0 -0.829293 10.957359 0.870827 31 6 0 -0.919825 10.467444 2.162862 32 1 0 4.075966 11.809858 5.889632 33 1 0 0.773223 12.537886 3.458359 34 1 0 0.973105 7.974690 5.303974 35 1 0 -2.195473 8.928515 4.118936 36 1 0 -2.751177 7.051706 8.938611 37 1 0 -1.057128 6.792156 10.479405 38 1 0 0.584346 5.765806 12.003942 39 1 0 3.171358 4.937292 8.667607 40 1 0 1.505776 5.947185 7.133922 41 1 0 1.965744 8.735897 2.374015 42 1 0 0.400652 11.001997 -0.911397 43 1 0 -1.628456 11.578213 0.483466 44 1 0 -0.935161 11.038186 4.903922 45 1 0 -0.171139 10.053141 6.171765 46 1 0 -0.415903 6.478993 3.655723 47 1 0 -2.191689 6.465508 3.611385 48 1 0 -1.283282 7.386196 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455335 3.837414 5.507700 2.828132 0.000000 6 N 5.988036 5.140456 6.076778 3.061570 1.348124 7 N 7.641825 5.253104 5.409663 4.441864 2.188842 8 N 2.555499 5.214098 7.458250 2.799150 4.384662 9 N 9.343796 12.639373 13.277860 9.056302 10.180816 10 C 7.260742 5.786309 5.976516 4.017716 2.082138 11 C 6.583836 3.949159 5.078942 3.767637 1.345119 12 C 4.072404 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723324 3.831101 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272341 17 C 1.716941 6.253126 9.556356 5.014543 5.939688 18 C 2.539520 6.282456 8.831711 4.117571 5.355944 19 C 8.188671 11.525866 12.374267 8.027282 9.185949 20 C 3.984497 7.575435 9.555077 4.800184 6.068935 21 C 4.696625 8.645704 10.900886 6.118346 7.059406 22 C 6.071652 9.877668 11.715111 7.006953 7.970205 23 C 6.755329 10.156834 11.316822 6.807272 8.011788 24 C 6.293539 9.271087 10.029344 5.656158 7.156309 25 C 4.977573 7.949318 9.075313 4.518666 6.132609 26 C 5.240891 2.369222 3.620487 2.355820 2.961570 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584160 29 C 7.801997 3.615414 2.349650 4.947077 5.053620 30 C 6.869152 2.344334 3.607736 4.795158 4.628926 31 C 5.549279 1.353449 4.062862 3.679165 3.618183 32 H 8.066249 6.860419 6.598634 4.739454 3.123442 33 H 6.731444 3.329354 4.888988 4.256077 2.134223 34 H 4.164957 4.768175 5.749197 0.974528 3.209962 35 H 2.834520 2.249451 6.202284 3.358482 4.122526 36 H 2.452788 7.156286 10.634273 6.078245 6.865023 37 H 4.417687 8.637365 11.406977 6.613935 7.305841 38 H 6.771034 10.732351 12.757203 8.027450 8.819014 39 H 7.120635 9.728968 9.893061 5.845966 7.486356 40 H 4.918575 7.346032 8.077789 3.670176 5.633819 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834455 4.505964 2.589252 5.990065 6.015980 43 H 7.292122 2.556657 4.508675 5.761253 5.358830 44 H 4.094490 2.295685 6.139029 3.359589 2.079094 45 H 3.531367 3.836739 6.740425 2.705684 2.048228 46 H 4.207419 4.672380 5.544383 2.582668 5.136409 47 H 3.481109 4.401136 6.593584 3.918720 5.940849 48 H 4.619299 3.528037 4.881539 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481067 6.442475 0.000000 9 N 9.225290 11.340909 7.628540 0.000000 10 C 1.319571 1.359510 5.769012 10.034244 0.000000 11 C 2.201634 1.320710 5.661401 11.375689 2.088905 12 C 2.435627 3.602626 3.348291 10.005538 3.475080 13 C 3.281255 4.363714 2.969707 10.016201 4.256173 14 C 4.615486 5.856805 2.477409 10.048807 5.712247 15 C 5.708838 6.853222 3.164379 10.350678 6.722713 16 C 4.748348 6.427496 1.301726 8.885641 6.007472 17 C 6.098385 8.074295 2.308076 7.753211 7.415468 18 C 5.303469 7.402553 1.381215 6.860018 6.611378 19 C 8.298967 10.466016 6.487998 1.157935 9.189710 20 C 5.692427 7.917672 2.466479 5.385868 6.926879 21 C 6.610011 8.854423 3.731793 4.830898 7.808915 22 C 7.331593 9.585829 4.877075 3.508269 8.429490 23 C 7.242148 9.464690 5.082446 2.596090 8.247720 24 C 6.414541 8.593411 4.250726 3.508515 7.415181 25 C 5.583744 7.777380 2.869307 4.832063 6.710112 26 C 3.967588 4.256077 4.434069 11.371718 4.565322 27 C 4.310273 4.309772 5.216404 11.584445 4.639181 28 C 5.374064 4.839003 6.564866 12.913086 5.452578 29 C 6.066468 5.297375 7.223491 13.976972 6.131348 30 C 5.828441 5.249866 6.683812 13.809031 6.074946 31 C 4.846292 4.746973 5.348137 12.568729 5.339815 32 H 2.099642 2.152052 6.401876 9.771592 1.080743 33 H 3.229944 2.150831 6.134018 12.303671 3.150048 34 H 3.215911 4.977418 1.977851 8.181074 4.339041 35 H 5.108564 6.101120 3.321216 10.943589 6.142779 36 H 6.974748 8.973176 3.350915 7.706358 8.280844 37 H 6.980398 9.174047 4.069002 5.637112 8.203878 38 H 8.165864 10.403360 5.836394 3.487674 9.236061 39 H 6.666005 8.739806 4.893265 3.488173 7.545914 40 H 5.160498 7.247129 2.520735 5.647836 6.257359 41 H 4.110042 4.392324 4.984847 10.808160 4.448946 42 H 7.002942 6.004037 8.298575 14.987222 6.939120 43 H 6.625231 5.927513 7.431457 14.701553 6.848196 44 H 3.264339 3.970948 4.034988 10.905897 4.128838 45 H 2.521807 4.196689 2.733841 9.136847 3.756415 46 H 5.583596 6.871993 2.968318 9.612890 6.585090 47 H 6.623975 7.853687 3.464495 10.531337 7.699993 48 H 6.029572 6.830818 4.169384 11.308700 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216337 4.762565 4.810562 3.914175 4.677904 18 C 6.681229 4.355771 4.268530 3.669722 4.344236 19 C 10.415472 8.933343 8.936726 8.922449 9.254782 20 C 7.408739 5.334209 5.287055 4.936521 5.475387 21 C 8.397895 6.367199 6.524130 6.143335 6.765167 22 C 9.284912 7.447077 7.593974 7.342799 7.879506 23 C 9.286122 7.636786 7.628238 7.536891 7.918289 24 C 8.403473 6.804565 6.607656 6.599925 6.859359 25 C 7.418925 5.607425 5.350681 5.237019 5.548719 26 C 3.205143 2.506589 1.523980 2.531173 3.006433 27 C 3.593374 3.568862 2.536984 3.623738 3.675330 28 C 4.221545 4.698874 3.806982 4.768852 4.683664 29 C 4.521239 5.054502 4.348131 5.121317 5.137270 30 C 4.213676 4.367949 3.843130 4.414486 4.679718 31 C 3.557998 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618920 7.568535 33 H 1.081515 2.856767 3.538036 4.810387 5.840134 34 H 4.350114 2.645665 1.931016 2.509191 3.071340 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138773 5.719101 5.868511 4.950108 5.679093 37 H 8.633212 6.514471 6.807189 6.304194 7.042456 38 H 10.123804 8.306778 8.554078 8.274227 8.860572 39 H 8.658470 7.269038 6.956803 7.080161 7.202026 40 H 6.865608 5.126967 4.638767 4.612711 4.771589 41 H 3.907224 3.820871 2.739721 3.875050 3.818977 42 H 5.344878 6.099528 5.431068 6.173096 6.106330 43 H 4.866553 5.044453 4.688199 5.085142 5.396908 44 H 2.735792 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595945 7.417491 28 C 6.136733 8.537700 7.935275 11.943185 8.798842 29 C 6.574812 8.974355 8.560527 12.967551 9.573613 30 C 5.854531 8.179453 7.946960 12.750068 9.092421 31 C 4.506645 6.814091 6.585690 11.490376 7.752082 32 H 6.803344 8.041419 7.146008 9.020343 7.254908 33 H 5.688019 7.593447 7.199362 11.312007 8.078403 34 H 2.488812 4.244439 3.228608 7.126986 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734847 2.724670 4.588556 2.160833 38 H 6.861859 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597539 2.150717 41 H 4.924846 7.180331 6.336996 9.863350 6.983874 42 H 7.639942 10.041097 9.638631 13.992608 10.647015 43 H 6.488370 8.720217 8.631104 13.624528 9.850645 44 H 3.342812 5.069559 4.941395 9.816857 6.063085 45 H 2.571805 3.923450 3.505988 8.053132 4.429669 46 H 2.756897 4.791137 4.174006 8.553718 5.068474 47 H 2.695052 4.494720 4.395788 9.426835 5.581150 48 H 3.437681 5.711740 5.399114 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038164 9.086515 9.048283 7.955098 6.740169 27 C 8.738883 9.656884 9.422244 8.215522 7.123196 28 C 10.120794 11.042763 10.790439 9.565361 8.493525 29 C 10.854719 11.875766 11.752164 10.585377 9.433400 30 C 10.305486 11.423932 11.461632 10.390994 9.153358 31 C 8.942555 10.082161 10.175550 9.153885 7.886940 32 H 8.055116 8.510759 8.220188 7.432446 6.915394 33 H 9.090214 10.064950 10.129819 9.235351 8.168653 34 H 5.154732 6.041342 5.872639 4.756452 3.573440 35 H 6.798244 8.069776 8.394587 7.545731 6.169669 36 H 2.924831 4.245392 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129833 8.761527 7.499733 6.508666 42 H 11.934012 12.945456 12.795725 11.609561 10.477817 43 H 11.013549 12.184052 12.307445 11.285927 10.016269 44 H 7.009732 8.170516 8.489852 7.732952 6.498075 45 H 5.365031 6.456334 6.741777 6.029303 4.846823 46 H 6.425261 7.410925 7.280206 6.125155 4.893769 47 H 6.780484 7.934152 8.075851 7.110715 5.798464 48 H 7.825600 8.926433 8.915812 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462895 6.244196 7.014379 7.069422 33 H 3.045280 3.540234 3.908256 3.884763 3.429497 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066064 36 H 7.287360 8.326459 9.605254 10.008538 9.167164 37 H 8.326600 9.166121 10.530106 11.147953 10.474999 38 H 10.060472 10.675855 12.061974 12.863591 12.365146 39 H 8.191637 8.269818 9.571505 10.685939 10.631848 40 H 5.930644 6.197860 7.548649 8.540452 8.353487 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347397 3.694102 4.800142 5.516436 5.289830 47 H 4.007578 4.730946 5.656621 5.990078 5.435394 48 H 2.667837 3.178191 3.938665 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967822 4.926358 0.000000 35 H 2.796750 7.125199 4.719860 3.514824 0.000000 36 H 7.805888 8.862627 8.517789 5.285145 5.201969 37 H 9.093485 8.520094 9.255197 5.683777 6.805543 38 H 11.009758 9.279372 10.905215 7.065399 8.938872 39 H 9.467421 7.467772 9.521362 5.037075 8.088457 40 H 7.143368 6.521124 7.581802 2.782664 5.628295 41 H 3.371846 5.124631 4.129532 3.185817 4.516368 42 H 3.388286 7.772682 4.646777 6.937084 6.028553 43 H 2.134558 7.862616 3.941957 6.556737 4.534209 44 H 2.799891 5.165123 2.693942 3.631326 2.579787 45 H 4.099204 4.604732 3.798466 2.526324 3.094643 46 H 4.288393 7.320202 6.177634 2.623583 3.062939 47 H 4.441999 8.546109 6.759282 3.893380 2.514762 48 H 3.111581 7.776573 5.647251 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866410 10.171784 7.449309 5.535810 42 H 11.070749 12.231037 13.937626 11.671109 9.565541 43 H 9.656047 11.097367 13.092056 11.581029 9.260694 44 H 5.955556 7.009255 8.973136 8.261339 6.070367 45 H 4.829145 5.474921 7.277794 6.601017 4.538354 46 H 5.804344 6.860895 8.438121 6.353288 4.009181 47 H 5.388505 6.968760 8.867409 7.527489 5.133046 48 H 6.710705 8.105401 9.918128 8.070738 5.680617 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522589 6.479422 6.126626 4.755405 4.377774 47 H 4.895917 6.910538 6.020039 4.915170 4.848636 48 H 3.518308 5.183450 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904429971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000011 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000002983 -0.000001240 2 9 -0.000000988 -0.000001310 -0.000000250 3 9 0.000001009 0.000002862 0.000000889 4 8 0.000000408 0.000000840 0.000000228 5 7 -0.000002071 0.000000715 0.000000842 6 7 -0.000001990 0.000001370 0.000001151 7 7 -0.000002930 0.000002111 0.000001721 8 7 0.000000651 -0.000000815 -0.000000591 9 7 0.000001274 0.000001295 0.000000156 10 6 -0.000002590 0.000002277 0.000001612 11 6 -0.000002451 0.000001263 0.000001185 12 6 -0.000001412 -0.000000297 0.000000264 13 6 -0.000000098 -0.000000016 0.000000009 14 6 0.000000528 -0.000001095 -0.000000566 15 6 0.000001844 -0.000000877 -0.000000863 16 6 0.000000331 -0.000001492 -0.000000809 17 6 0.000000124 -0.000002619 -0.000001132 18 6 0.000000416 -0.000001526 -0.000000656 19 6 0.000001274 0.000000678 0.000000108 20 6 0.000000632 -0.000000920 -0.000000517 21 6 0.000000194 -0.000001439 -0.000000641 22 6 0.000000295 -0.000000842 -0.000000444 23 6 0.000000907 0.000000255 -0.000000226 24 6 0.000001410 0.000000755 -0.000000165 25 6 0.000001201 0.000000189 -0.000000268 26 6 -0.000000034 0.000000395 0.000000168 27 6 0.000000461 0.000001464 0.000000465 28 6 0.000000553 0.000001808 0.000000608 29 6 0.000000052 0.000001169 0.000000469 30 6 -0.000000443 0.000000103 0.000000148 31 6 -0.000000439 -0.000000297 0.000000033 32 1 -0.000002806 0.000002914 0.000001975 33 1 -0.000002592 0.000000802 0.000001059 34 1 0.000000512 0.000000552 0.000000091 35 1 0.000000130 -0.000001754 -0.000000744 36 1 0.000000047 -0.000003278 -0.000001357 37 1 -0.000000270 -0.000002270 -0.000000858 38 1 0.000000056 -0.000001286 -0.000000529 39 1 0.000001852 0.000001586 0.000000148 40 1 0.000001526 0.000000586 -0.000000194 41 1 0.000000852 0.000001996 0.000000586 42 1 0.000000118 0.000001488 0.000000573 43 1 -0.000000808 -0.000000457 0.000000036 44 1 -0.000001831 -0.000000890 0.000000139 45 1 -0.000001475 -0.000000567 0.000000180 46 1 0.000002237 -0.000000204 -0.000000712 47 1 0.000002272 -0.000001620 -0.000001299 48 1 0.000001933 -0.000000615 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000040 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 27 67 DE= -6.50D-11 DEPred=-1.25D-11 R= 5.21D+00 Trust test= 5.21D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00263 0.00296 0.00479 0.00593 Eigenvalues --- 0.00737 0.00963 0.00970 0.01326 0.01649 Eigenvalues --- 0.01709 0.01801 0.01905 0.02030 0.02102 Eigenvalues --- 0.02148 0.02155 0.02183 0.02197 0.02202 Eigenvalues --- 0.02209 0.02214 0.02226 0.02234 0.02241 Eigenvalues --- 0.02257 0.02269 0.02273 0.02294 0.02401 Eigenvalues --- 0.02492 0.02678 0.03137 0.03864 0.04538 Eigenvalues --- 0.04924 0.05022 0.05189 0.05427 0.05573 Eigenvalues --- 0.05664 0.05896 0.06751 0.06952 0.07710 Eigenvalues --- 0.07928 0.08508 0.08725 0.09409 0.12771 Eigenvalues --- 0.14265 0.15624 0.15668 0.15959 0.15982 Eigenvalues --- 0.15990 0.15996 0.16000 0.16004 0.16008 Eigenvalues --- 0.16020 0.16057 0.16340 0.17254 0.18023 Eigenvalues --- 0.19139 0.20155 0.21580 0.21981 0.22137 Eigenvalues --- 0.22531 0.22970 0.23032 0.23597 0.23798 Eigenvalues --- 0.24162 0.24617 0.24772 0.24864 0.24972 Eigenvalues --- 0.25154 0.25210 0.25908 0.26307 0.27320 Eigenvalues --- 0.28069 0.29410 0.30311 0.30561 0.31080 Eigenvalues --- 0.33319 0.33956 0.34378 0.34571 0.34587 Eigenvalues --- 0.34706 0.34731 0.34980 0.35408 0.35494 Eigenvalues --- 0.35507 0.35520 0.35547 0.35593 0.35632 Eigenvalues --- 0.35719 0.35946 0.36201 0.36350 0.37898 Eigenvalues --- 0.39128 0.39474 0.40016 0.42096 0.42556 Eigenvalues --- 0.42995 0.44023 0.45709 0.45839 0.46310 Eigenvalues --- 0.46886 0.47032 0.47190 0.47483 0.47705 Eigenvalues --- 0.48092 0.49550 0.50121 0.52017 0.52439 Eigenvalues --- 0.52931 0.53534 0.54215 0.56238 0.59978 Eigenvalues --- 0.64749 0.68294 1.30353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.32317308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46406 0.53594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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-0.00000 -0.01132 D80 3.11199 0.00000 0.00000 -0.00000 -0.00000 3.11199 D81 -3.13256 -0.00000 -0.00000 -0.00000 -0.00000 -3.13256 D82 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D83 0.00790 -0.00000 -0.00000 -0.00000 -0.00000 0.00790 D84 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D85 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D86 3.13933 0.00000 -0.00000 0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 -0.00000 0.00000 0.00000 -3.11656 D88 0.01583 -0.00000 -0.00000 0.00000 0.00000 0.01583 D89 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D90 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D91 0.00625 -0.00000 -0.00000 0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 -0.00000 0.00000 0.00000 -3.13151 D93 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D94 0.00308 0.00000 0.00000 -0.00000 0.00000 0.00308 D95 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.366597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947801 6.665221 2 9 0 -2.011079 10.803305 2.889629 3 9 0 2.350918 9.528675 -0.057000 4 8 0 1.107009 8.410690 4.442766 5 7 0 1.134005 11.171110 5.057324 6 7 0 2.182999 10.901946 5.860194 7 7 0 2.700910 12.556615 4.412180 8 7 0 -0.483141 7.355959 6.490740 9 7 0 3.712773 4.224517 12.038983 10 6 0 3.095359 11.756911 5.438412 11 6 0 1.461358 12.153698 4.199008 12 6 0 -0.086772 10.393090 5.138057 13 6 0 -0.044955 9.172878 4.182939 14 6 0 -1.330289 8.308146 4.366302 15 6 0 -1.303750 7.079569 3.447136 16 6 0 -1.463346 7.861021 5.798930 17 6 0 -2.194678 7.256115 8.036020 18 6 0 -0.876025 7.013152 7.769756 19 6 0 2.938094 4.697861 11.320211 20 6 0 0.107443 6.424296 8.696808 21 6 0 -0.143029 6.371690 10.074289 22 6 0 0.779577 5.803393 10.938317 23 6 0 1.975747 5.285414 10.427486 24 6 0 2.242393 5.340032 9.055146 25 6 0 1.310145 5.907419 8.199185 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175563 9.352820 1.966129 28 6 0 1.266254 9.841961 0.672075 29 6 0 0.287210 10.640523 0.103487 30 6 0 -0.829293 10.957363 0.870829 31 6 0 -0.919824 10.467447 2.162865 32 1 0 4.075972 11.809846 5.889634 33 1 0 0.773229 12.537884 3.458363 34 1 0 0.973104 7.974687 5.303972 35 1 0 -2.195474 8.928517 4.118937 36 1 0 -2.751181 7.051692 8.938605 37 1 0 -1.057135 6.792148 10.479402 38 1 0 0.584342 5.765804 12.003941 39 1 0 3.171365 4.937309 8.667610 40 1 0 1.505780 5.947196 7.133923 41 1 0 1.965741 8.735893 2.374012 42 1 0 0.400650 11.002000 -0.911396 43 1 0 -1.628455 11.578220 0.483470 44 1 0 -0.935157 11.038186 4.903923 45 1 0 -0.171137 10.053137 6.171765 46 1 0 -0.415908 6.478992 3.655719 47 1 0 -2.191694 6.465511 3.611383 48 1 0 -1.283287 7.386199 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828583 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660343 4.226028 4.800531 0.000000 5 N 5.455343 3.837413 5.507702 2.828132 0.000000 6 N 5.988043 5.140455 6.076780 3.061570 1.348124 7 N 7.641832 5.253105 5.409666 4.441864 2.188842 8 N 2.555499 5.214096 7.458250 2.799149 4.384658 9 N 9.343796 12.639368 13.277860 9.056300 10.180804 10 C 7.260749 5.786309 5.976519 4.017716 2.082138 11 C 6.583844 3.949159 5.078944 3.767637 1.345119 12 C 4.072411 2.987752 5.803289 2.416289 1.449873 13 C 4.022152 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723319 3.831102 5.624383 2.928296 5.027530 16 C 1.734084 4.173857 7.184817 2.957709 4.272342 17 C 1.716941 6.253128 9.556356 5.014544 5.939693 18 C 2.539520 6.282456 8.831711 4.117572 5.355943 19 C 8.188671 11.525862 12.374267 8.027280 9.185938 20 C 3.984497 7.575433 9.555077 4.800184 6.068930 21 C 4.696625 8.645702 10.900887 6.118347 7.059404 22 C 6.071652 9.877665 11.715112 7.006954 7.970200 23 C 6.755329 10.156830 11.316822 6.807270 8.011778 24 C 6.293539 9.271083 10.029342 5.656155 7.156296 25 C 4.977573 7.949315 9.075312 4.518662 6.132598 26 C 5.240893 2.369221 3.620487 2.355820 2.961571 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584161 29 C 7.801998 3.615414 2.349650 4.947077 5.053621 30 C 6.869154 2.344334 3.607736 4.795158 4.628927 31 C 5.549281 1.353449 4.062862 3.679165 3.618183 32 H 8.066256 6.860419 6.598637 4.739455 3.123442 33 H 6.731452 3.329354 4.888990 4.256077 2.134223 34 H 4.164959 4.768174 5.749198 0.974528 3.209960 35 H 2.834521 2.249451 6.202283 3.358482 4.122526 36 H 2.452788 7.156289 10.634274 6.078246 6.865029 37 H 4.417687 8.637364 11.406979 6.613938 7.305843 38 H 6.771034 10.732349 12.757205 8.027451 8.819011 39 H 7.120635 9.728962 9.893058 5.845960 7.486340 40 H 4.918575 7.346028 8.077786 3.670170 5.633805 41 H 6.582428 4.511668 2.585862 2.263387 3.717826 42 H 8.834456 4.505964 2.589252 5.990066 6.015981 43 H 7.292124 2.556657 4.508675 5.761253 5.358830 44 H 4.094499 2.295683 6.139029 3.359589 2.079094 45 H 3.531375 3.836738 6.740426 2.705685 2.048229 46 H 4.207414 4.672381 5.544382 2.582668 5.136409 47 H 3.481102 4.401137 6.593583 3.918720 5.940849 48 H 4.619295 3.528037 4.881537 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481062 6.442471 0.000000 9 N 9.225275 11.340893 7.628540 0.000000 10 C 1.319571 1.359510 5.769007 10.034227 0.000000 11 C 2.201634 1.320710 5.661397 11.375676 2.088905 12 C 2.435627 3.602626 3.348287 10.005529 3.475080 13 C 3.281255 4.363714 2.969705 10.016198 4.256173 14 C 4.615486 5.856806 2.477410 10.048808 5.712247 15 C 5.708838 6.853222 3.164382 10.350684 6.722713 16 C 4.748348 6.427497 1.301726 8.885641 6.007473 17 C 6.098390 8.074299 2.308076 7.753211 7.415472 18 C 5.303467 7.402551 1.381215 6.860018 6.611377 19 C 8.298953 10.466001 6.487998 1.157935 9.189695 20 C 5.692421 7.917667 2.466479 5.385868 6.926873 21 C 6.610009 8.854421 3.731793 4.830899 7.808913 22 C 7.331587 9.585823 4.877075 3.508269 8.429483 23 C 7.242136 9.464678 5.082446 2.596090 8.247707 24 C 6.414525 8.593395 4.250726 3.508515 7.415164 25 C 5.583730 7.777367 2.869307 4.832063 6.710098 26 C 3.967588 4.256077 4.434068 11.371715 4.565323 27 C 4.310274 4.309774 5.216403 11.584443 4.639183 28 C 5.374065 4.839005 6.564865 12.913084 5.452580 29 C 6.066469 5.297377 7.223490 13.976970 6.131350 30 C 5.828442 5.249867 6.683811 13.809027 6.074947 31 C 4.846292 4.746974 5.348136 12.568725 5.339815 32 H 2.099642 2.152052 6.401871 9.771573 1.080743 33 H 3.229944 2.150831 6.134014 12.303659 3.150048 34 H 3.215909 4.977416 1.977850 8.181071 4.339039 35 H 5.108564 6.101120 3.321216 10.943588 6.142780 36 H 6.974754 8.973183 3.350915 7.706358 8.280850 37 H 6.980400 9.174049 4.069002 5.637112 8.203881 38 H 8.165861 10.403356 5.836394 3.487674 9.236057 39 H 6.665984 8.739785 4.893265 3.488173 7.545891 40 H 5.160481 7.247113 2.520735 5.647836 6.257341 41 H 4.110043 4.392326 4.984846 10.808159 4.448948 42 H 7.002943 6.004039 8.298574 14.987220 6.939121 43 H 6.625232 5.927514 7.431455 14.701549 6.848197 44 H 3.264339 3.970948 4.034985 10.905889 4.128838 45 H 2.521807 4.196689 2.733837 9.136839 3.756415 46 H 5.583596 6.871993 2.968322 9.612897 6.585091 47 H 6.623975 7.853688 3.464499 10.531346 7.699993 48 H 6.029572 6.830818 4.169387 11.308706 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754951 2.547339 1.559958 0.000000 15 C 5.827343 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956871 2.518776 1.506668 2.483359 17 C 7.216341 4.762569 4.810564 3.914175 4.677902 18 C 6.681228 4.355771 4.268530 3.669722 4.344238 19 C 10.415460 8.933336 8.936723 8.922450 9.254787 20 C 7.408734 5.334206 5.287054 4.936521 5.475390 21 C 8.397893 6.367198 6.524130 6.143335 6.765169 22 C 9.284907 7.447073 7.593973 7.342800 7.879509 23 C 9.286111 7.636779 7.628236 7.536892 7.918294 24 C 8.403460 6.804556 6.607652 6.599925 6.859365 25 C 7.418914 5.607417 5.350677 5.237019 5.548724 26 C 3.205143 2.506589 1.523979 2.531172 3.006432 27 C 3.593375 3.568862 2.536984 3.623737 3.675329 28 C 4.221546 4.698875 3.806982 4.768851 4.683663 29 C 4.521241 5.054501 4.348131 5.121316 5.137270 30 C 4.213677 4.367948 3.843129 4.414485 4.679718 31 C 3.557998 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618921 7.568535 33 H 1.081515 2.856767 3.538036 4.810388 5.840135 34 H 4.350112 2.645664 1.931016 2.509192 3.071342 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138780 5.719107 5.868514 4.950108 5.679090 37 H 8.633214 6.514473 6.807190 6.304194 7.042457 38 H 10.123800 8.306776 8.554077 8.274227 8.860574 39 H 8.658453 7.269027 6.956798 7.080161 7.202033 40 H 6.865594 5.126956 4.638762 4.612711 4.771596 41 H 3.907225 3.820872 2.739721 3.875049 3.818976 42 H 5.344880 6.099528 5.431068 6.173095 6.106329 43 H 4.866553 5.044452 4.688199 5.085142 5.396908 44 H 2.735792 1.091203 2.188984 2.810389 4.234234 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319302 6.777346 27 C 4.886683 7.252467 6.585222 10.595944 7.417491 28 C 6.136732 8.537701 7.935275 11.943183 8.798842 29 C 6.574812 8.974356 8.560527 12.967549 9.573612 30 C 5.854531 8.179454 7.946960 12.750065 9.092420 31 C 4.506645 6.814093 6.585689 11.490373 7.752081 32 H 6.803344 8.041424 7.146006 9.020326 7.254902 33 H 5.688020 7.593451 7.199362 11.311997 8.078399 34 H 2.488813 4.244440 3.228609 7.126984 3.829414 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734847 2.724670 4.588557 2.160833 38 H 6.861859 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597540 2.150717 41 H 4.924845 7.180332 6.336996 9.863350 6.983874 42 H 7.639942 10.041097 9.638631 13.992606 10.647015 43 H 6.488370 8.720218 8.631104 13.624525 9.850644 44 H 3.342813 5.069564 4.941395 9.816850 6.063082 45 H 2.571806 3.923455 3.505988 8.053124 4.429665 46 H 2.756897 4.791135 4.174007 8.553725 5.068477 47 H 2.695052 4.494716 4.395790 9.426842 5.581154 48 H 3.437681 5.711738 5.399115 10.229168 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038164 9.086515 9.048281 7.955094 6.740166 27 C 8.738883 9.656884 9.422243 8.215519 7.123194 28 C 10.120795 11.042764 10.790438 9.565359 8.493523 29 C 10.854719 11.875766 11.752162 10.585374 9.433398 30 C 10.305485 11.423930 11.461629 10.390991 9.153355 31 C 8.942554 10.082159 10.175548 9.153881 7.886937 32 H 8.055113 8.510752 8.220174 7.432427 6.915379 33 H 9.090212 10.064946 10.129810 9.235339 8.168643 34 H 5.154733 6.041342 5.872638 4.756448 3.573436 35 H 6.798243 8.069775 8.394586 7.545730 6.169669 36 H 2.924831 4.245392 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326502 9.129834 8.761527 7.499731 6.508664 42 H 11.934012 12.945455 12.795723 11.609559 10.477816 43 H 11.013548 12.184050 12.307442 11.285924 10.016267 44 H 7.009731 8.170513 8.489846 7.732944 6.498068 45 H 5.365029 6.456331 6.741770 6.029293 4.846814 46 H 6.425264 7.410929 7.280211 6.125162 4.893775 47 H 6.780486 7.934156 8.075857 7.110723 5.798471 48 H 7.825601 8.926435 8.915816 7.805253 6.523438 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462897 6.244198 7.014381 7.069424 33 H 3.045281 3.540235 3.908258 3.884764 3.429498 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287362 8.326460 9.605254 10.008539 9.167166 37 H 8.326601 9.166123 10.530108 11.147954 10.474999 38 H 10.060472 10.675856 12.061975 12.863591 12.365145 39 H 8.191632 8.269814 9.571502 10.685935 10.631844 40 H 5.930640 6.197856 7.548646 8.540449 8.353484 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347397 3.694101 4.800141 5.516436 5.289830 47 H 4.007578 4.730944 5.656620 5.990077 5.435394 48 H 2.667837 3.178189 3.938664 4.280922 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967820 4.926357 0.000000 35 H 2.796750 7.125199 4.719861 3.514824 0.000000 36 H 7.805890 8.862634 8.517795 5.285147 5.201969 37 H 9.093485 8.520097 9.255199 5.683779 6.805542 38 H 11.009757 9.279368 10.905212 7.065400 8.938871 39 H 9.467416 7.467746 9.521348 5.037070 8.088457 40 H 7.143364 6.521105 7.581791 2.782658 5.628295 41 H 3.371846 5.124633 4.129533 3.185817 4.516368 42 H 3.388286 7.772684 4.646778 6.937084 6.028553 43 H 2.134559 7.862617 3.941958 6.556737 4.534209 44 H 2.799890 5.165123 2.693942 3.631325 2.579788 45 H 4.099203 4.604732 3.798466 2.526323 3.094643 46 H 4.288393 7.320203 6.177634 2.623585 3.062939 47 H 4.441998 8.546110 6.759283 3.893382 2.514761 48 H 3.111581 7.776573 5.647251 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866413 10.171786 7.449306 5.535806 42 H 11.070750 12.231038 13.937626 11.671106 9.565538 43 H 9.656049 11.097367 13.092055 11.581024 9.260691 44 H 5.955563 7.009257 8.973134 8.261329 6.070358 45 H 4.829151 5.474923 7.277792 6.601005 4.538343 46 H 5.804341 6.860896 8.438125 6.353296 4.009189 47 H 5.388500 6.968760 8.867412 7.527499 5.133056 48 H 6.710702 8.105401 9.918130 8.070745 5.680622 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522588 6.479422 6.126626 4.755405 4.377775 47 H 4.895915 6.910537 6.020039 4.915171 4.848636 48 H 3.518306 5.183449 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905306569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000005 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000002877 -0.000001190 2 9 -0.000001006 -0.000001328 -0.000000292 3 9 0.000001015 0.000002883 0.000000923 4 8 0.000000457 0.000000901 0.000000226 5 7 -0.000002036 0.000000669 0.000000920 6 7 -0.000002057 0.000001436 0.000001168 7 7 -0.000002891 0.000002126 0.000001735 8 7 0.000000621 -0.000000971 -0.000000595 9 7 0.000001225 0.000001235 0.000000096 10 6 -0.000002636 0.000002286 0.000001582 11 6 -0.000002417 0.000001183 0.000001149 12 6 -0.000001347 -0.000000249 0.000000270 13 6 -0.000000113 -0.000000063 0.000000019 14 6 0.000000503 -0.000001106 -0.000000579 15 6 0.000001812 -0.000000875 -0.000000868 16 6 0.000000344 -0.000001536 -0.000000764 17 6 0.000000152 -0.000002558 -0.000001124 18 6 0.000000433 -0.000001511 -0.000000703 19 6 0.000001449 0.000000638 0.000000293 20 6 0.000000644 -0.000000902 -0.000000495 21 6 0.000000206 -0.000001376 -0.000000688 22 6 0.000000172 -0.000000738 -0.000000400 23 6 0.000000852 0.000000263 -0.000000302 24 6 0.000001393 0.000000698 -0.000000312 25 6 0.000001173 0.000000181 -0.000000269 26 6 -0.000000022 0.000000400 0.000000166 27 6 0.000000511 0.000001482 0.000000460 28 6 0.000000563 0.000001815 0.000000573 29 6 0.000000046 0.000001159 0.000000469 30 6 -0.000000465 0.000000071 0.000000150 31 6 -0.000000489 -0.000000262 0.000000012 32 1 -0.000002810 0.000002922 0.000001980 33 1 -0.000002606 0.000000806 0.000001018 34 1 0.000000487 0.000000546 0.000000114 35 1 0.000000136 -0.000001750 -0.000000749 36 1 0.000000049 -0.000003246 -0.000001357 37 1 -0.000000225 -0.000002238 -0.000000847 38 1 0.000000083 -0.000001267 -0.000000492 39 1 0.000001848 0.000001524 0.000000153 40 1 0.000001521 0.000000547 -0.000000176 41 1 0.000000866 0.000002017 0.000000601 42 1 0.000000115 0.000001477 0.000000571 43 1 -0.000000818 -0.000000485 0.000000032 44 1 -0.000001869 -0.000000903 0.000000145 45 1 -0.000001471 -0.000000573 0.000000181 46 1 0.000002260 -0.000000208 -0.000000704 47 1 0.000002286 -0.000001619 -0.000001300 48 1 0.000001932 -0.000000622 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000073 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 27 68 DE= 4.82D-11 DEPred=-5.37D-12 R=-8.98D+00 Trust test=-8.98D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00211 0.00258 0.00314 0.00543 Eigenvalues --- 0.00735 0.00935 0.01084 0.01411 0.01650 Eigenvalues --- 0.01773 0.01842 0.01923 0.02025 0.02102 Eigenvalues --- 0.02149 0.02156 0.02183 0.02198 0.02201 Eigenvalues --- 0.02208 0.02213 0.02224 0.02234 0.02246 Eigenvalues --- 0.02252 0.02268 0.02271 0.02293 0.02408 Eigenvalues --- 0.02491 0.02769 0.03137 0.03839 0.04533 Eigenvalues --- 0.04914 0.04963 0.05159 0.05483 0.05573 Eigenvalues --- 0.05667 0.05914 0.06744 0.07003 0.07425 Eigenvalues --- 0.07672 0.08497 0.08717 0.09411 0.12716 Eigenvalues --- 0.14313 0.15503 0.15664 0.15940 0.15978 Eigenvalues --- 0.15990 0.15993 0.16001 0.16003 0.16009 Eigenvalues --- 0.16019 0.16049 0.16305 0.17085 0.18041 Eigenvalues --- 0.19096 0.19921 0.21273 0.21967 0.21983 Eigenvalues --- 0.22420 0.22931 0.23049 0.23544 0.23793 Eigenvalues --- 0.24071 0.24614 0.24772 0.24874 0.24954 Eigenvalues --- 0.25170 0.25204 0.25909 0.26158 0.26723 Eigenvalues --- 0.27999 0.29428 0.30439 0.30495 0.31100 Eigenvalues --- 0.33319 0.33918 0.34376 0.34570 0.34619 Eigenvalues --- 0.34700 0.34710 0.34957 0.35396 0.35494 Eigenvalues --- 0.35506 0.35510 0.35546 0.35589 0.35625 Eigenvalues --- 0.35717 0.35951 0.36189 0.36343 0.37416 Eigenvalues --- 0.39064 0.39303 0.40198 0.42140 0.42556 Eigenvalues --- 0.42953 0.44021 0.45712 0.45851 0.46327 Eigenvalues --- 0.46855 0.46936 0.47168 0.47479 0.47558 Eigenvalues --- 0.48081 0.49459 0.50000 0.51197 0.52110 Eigenvalues --- 0.52684 0.53527 0.54216 0.56085 0.59988 Eigenvalues --- 0.64770 0.68290 1.30277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.39002436D-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: 0.36507 0.63493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.315472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947812 6.665225 2 9 0 -2.011080 10.803301 2.889626 3 9 0 2.350922 9.528675 -0.056998 4 8 0 1.107010 8.410691 4.442768 5 7 0 1.134003 11.171114 5.057321 6 7 0 2.182999 10.901951 5.860189 7 7 0 2.700903 12.556624 4.412175 8 7 0 -0.483141 7.355957 6.490741 9 7 0 3.712768 4.224503 12.038981 10 6 0 3.095356 11.756920 5.438406 11 6 0 1.461351 12.153704 4.199006 12 6 0 -0.086773 10.393091 5.138057 13 6 0 -0.044954 9.172878 4.182939 14 6 0 -1.330288 8.308145 4.366303 15 6 0 -1.303747 7.079567 3.447139 16 6 0 -1.463344 7.861022 5.798931 17 6 0 -2.194675 7.256125 8.036024 18 6 0 -0.876024 7.013155 7.769758 19 6 0 2.938091 4.697850 11.320210 20 6 0 0.107443 6.424296 8.696809 21 6 0 -0.143029 6.371688 10.074290 22 6 0 0.779576 5.803387 10.938318 23 6 0 1.975746 5.285407 10.427485 24 6 0 2.242391 5.340027 9.055145 25 6 0 1.310144 5.907418 8.199185 26 6 0 0.061341 9.664370 2.744311 27 6 0 1.175565 9.352820 1.966130 28 6 0 1.266257 9.841960 0.672076 29 6 0 0.287212 10.640521 0.103486 30 6 0 -0.829292 10.957360 0.870828 31 6 0 -0.919824 10.467444 2.162863 32 1 0 4.075969 11.809857 5.889626 33 1 0 0.773219 12.537889 3.458363 34 1 0 0.973105 7.974688 5.303974 35 1 0 -2.195473 8.928515 4.118936 36 1 0 -2.751177 7.051708 8.938611 37 1 0 -1.057134 6.792146 10.479404 38 1 0 0.584340 5.765796 12.003941 39 1 0 3.171363 4.937303 8.667609 40 1 0 1.505780 5.947196 7.133924 41 1 0 1.965743 8.735894 2.374014 42 1 0 0.400653 11.001998 -0.911397 43 1 0 -1.628455 11.578215 0.483468 44 1 0 -0.935159 11.038184 4.903924 45 1 0 -0.171135 10.053138 6.171765 46 1 0 -0.415905 6.478991 3.655723 47 1 0 -2.191691 6.465509 3.611385 48 1 0 -1.283283 7.386195 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226028 4.800531 0.000000 5 N 5.455336 3.837412 5.507699 2.828133 0.000000 6 N 5.988039 5.140454 6.076775 3.061570 1.348124 7 N 7.641825 5.253102 5.409665 4.441868 2.188842 8 N 2.555499 5.214097 7.458250 2.799150 4.384663 9 N 9.343796 12.639371 13.277860 9.056302 10.180815 10 C 7.260744 5.786307 5.976514 4.017718 2.082138 11 C 6.583835 3.949156 5.078945 3.767641 1.345119 12 C 4.072404 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840160 15 C 3.723324 3.831102 5.624386 2.928297 5.027531 16 C 1.734084 4.173856 7.184818 2.957709 4.272342 17 C 1.716941 6.253125 9.556356 5.014543 5.939689 18 C 2.539520 6.282455 8.831712 4.117572 5.355944 19 C 8.188671 11.525865 12.374268 8.027282 9.185949 20 C 3.984498 7.575434 9.555077 4.800184 6.068935 21 C 4.696625 8.645705 10.900888 6.118348 7.059411 22 C 6.071652 9.877668 11.715113 7.006955 7.970209 23 C 6.755330 10.156833 11.316823 6.807272 8.011787 24 C 6.293540 9.271084 10.029342 5.656155 7.156304 25 C 4.977573 7.949315 9.075312 4.518663 6.132604 26 C 5.240891 2.369222 3.620487 2.355820 2.961570 27 C 6.417436 3.620973 2.346366 2.650668 3.586555 28 C 7.575783 4.072179 1.343947 4.036336 4.584159 29 C 7.801997 3.615414 2.349650 4.947077 5.053619 30 C 6.869152 2.344334 3.607736 4.795158 4.628924 31 C 5.549278 1.353449 4.062862 3.679165 3.618182 32 H 8.066252 6.860417 6.598630 4.739456 3.123442 33 H 6.731442 3.329351 4.888995 4.256081 2.134223 34 H 4.164957 4.768174 5.749198 0.974528 3.209963 35 H 2.834520 2.249450 6.202284 3.358482 4.122526 36 H 2.452788 7.156285 10.634273 6.078245 6.865023 37 H 4.417687 8.637367 11.406981 6.613939 7.305849 38 H 6.771034 10.732353 12.757206 8.027453 8.819020 39 H 7.120635 9.728963 9.893058 5.845961 7.486348 40 H 4.918576 7.346028 8.077785 3.670170 5.633810 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834455 4.505964 2.589252 5.990065 6.015978 43 H 7.292122 2.556657 4.508675 5.761253 5.358828 44 H 4.094488 2.295685 6.139030 3.359589 2.079094 45 H 3.531368 3.836740 6.740424 2.705683 2.048229 46 H 4.207418 4.672381 5.544385 2.582669 5.136410 47 H 3.481109 4.401136 6.593585 3.918720 5.940849 48 H 4.619299 3.528038 4.881539 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481068 6.442477 0.000000 9 N 9.225290 11.340911 7.628540 0.000000 10 C 1.319571 1.359510 5.769014 10.034246 0.000000 11 C 2.201634 1.320710 5.661402 11.375690 2.088905 12 C 2.435627 3.602626 3.348290 10.005535 3.475080 13 C 3.281255 4.363716 2.969707 10.016201 4.256173 14 C 4.615486 5.856806 2.477409 10.048808 5.712248 15 C 5.708838 6.853224 3.164379 10.350679 6.722714 16 C 4.748350 6.427498 1.301726 8.885642 6.007475 17 C 6.098388 8.074296 2.308076 7.753211 7.415471 18 C 5.303471 7.402554 1.381215 6.860019 6.611381 19 C 8.298968 10.466018 6.487999 1.157935 9.189713 20 C 5.692429 7.917674 2.466479 5.385868 6.926882 21 C 6.610018 8.854430 3.731794 4.830899 7.808924 22 C 7.331599 9.585835 4.877075 3.508269 8.429497 23 C 7.242149 9.464692 5.082446 2.596090 8.247722 24 C 6.414536 8.593409 4.250725 3.508515 7.415178 25 C 5.583739 7.777377 2.869306 4.832064 6.710109 26 C 3.967586 4.256077 4.434069 11.371717 4.565321 27 C 4.310270 4.309774 5.216404 11.584445 4.639180 28 C 5.374060 4.839004 6.564866 12.913086 5.452575 29 C 6.066464 5.297373 7.223491 13.976972 6.131345 30 C 5.828438 5.249863 6.683812 13.809030 6.074942 31 C 4.846290 4.746972 5.348137 12.568728 5.339812 32 H 2.099642 2.152052 6.401879 9.771595 1.080743 33 H 3.229944 2.150831 6.134018 12.303672 3.150048 34 H 3.215912 4.977422 1.977851 8.181073 4.339044 35 H 5.108564 6.101119 3.321216 10.943589 6.142780 36 H 6.974751 8.973177 3.350915 7.706359 8.280846 37 H 6.980409 9.174057 4.069003 5.637113 8.203891 38 H 8.165873 10.403369 5.836395 3.487674 9.236071 39 H 6.665996 8.739800 4.893264 3.488173 7.545907 40 H 5.160487 7.247122 2.520733 5.647836 6.257350 41 H 4.110039 4.392328 4.984847 10.808160 4.448946 42 H 7.002938 6.004035 8.298575 14.987222 6.939115 43 H 6.625228 5.927509 7.431456 14.701552 6.848192 44 H 3.264339 3.970947 4.034985 10.905893 4.128838 45 H 2.521807 4.196689 2.733840 9.136844 3.756415 46 H 5.583597 6.871997 2.968318 9.612891 6.585093 47 H 6.623976 7.853689 3.464496 10.531340 7.699994 48 H 6.029570 6.830819 4.169384 11.308701 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754951 2.547339 1.559958 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762564 4.810562 3.914175 4.677905 18 C 6.681230 4.355770 4.268530 3.669722 4.344237 19 C 10.415473 8.933341 8.936725 8.922450 9.254783 20 C 7.408739 5.334207 5.287054 4.936521 5.475387 21 C 8.397899 6.367201 6.524132 6.143335 6.765167 22 C 9.284916 7.447078 7.593975 7.342800 7.879506 23 C 9.286122 7.636784 7.628238 7.536891 7.918290 24 C 8.403470 6.804560 6.607653 6.599924 6.859360 25 C 7.418921 5.607419 5.350678 5.237018 5.548721 26 C 3.205144 2.506589 1.523980 2.531173 3.006433 27 C 3.593377 3.568862 2.536984 3.623738 3.675331 28 C 4.221547 4.698874 3.806982 4.768852 4.683665 29 C 4.521239 5.054501 4.348131 5.121317 5.137271 30 C 4.213674 4.367949 3.843129 4.414486 4.679719 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181548 6.618922 7.568536 33 H 1.081515 2.856767 3.538038 4.810388 5.840137 34 H 4.350116 2.645665 1.931016 2.509191 3.071341 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868511 4.950108 5.679093 37 H 8.633219 6.514476 6.807192 6.304195 7.042456 38 H 10.123810 8.306781 8.554080 8.274228 8.860571 39 H 8.658464 7.269031 6.956799 7.080160 7.202028 40 H 6.865600 5.126957 4.638762 4.612709 4.771591 41 H 3.907228 3.820871 2.739721 3.875050 3.818977 42 H 5.344878 6.099528 5.431068 6.173096 6.106331 43 H 4.866550 5.044453 4.688199 5.085142 5.396909 44 H 2.735791 1.091203 2.188984 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001801 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319304 6.777347 27 C 4.886683 7.252466 6.585222 10.595945 7.417491 28 C 6.136733 8.537700 7.935276 11.943185 8.798842 29 C 6.574812 8.974355 8.560527 12.967551 9.573613 30 C 5.854531 8.179453 7.946960 12.750067 9.092421 31 C 4.506644 6.814091 6.585689 11.490375 7.752082 32 H 6.803347 8.041423 7.146012 9.020347 7.254912 33 H 5.688019 7.593445 7.199362 11.312007 8.078403 34 H 2.488813 4.244439 3.228609 7.126986 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936634 37 H 4.818125 2.734846 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879643 4.636446 2.673583 3.405819 40 H 3.776326 4.027462 2.685804 4.597540 2.150717 41 H 4.924846 7.180331 6.336997 9.863350 6.983874 42 H 7.639942 10.041097 9.638631 13.992608 10.647015 43 H 6.488370 8.720216 8.631104 13.624527 9.850644 44 H 3.342810 5.069556 4.941392 9.816854 6.063081 45 H 2.571805 3.923450 3.505987 8.053129 4.429667 46 H 2.756897 4.791137 4.174006 8.553719 5.068474 47 H 2.695052 4.494721 4.395789 9.426837 5.581151 48 H 3.437681 5.711741 5.399114 10.229164 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038166 9.086517 9.048283 7.955095 6.740166 27 C 8.738884 9.656885 9.422244 8.215520 7.123194 28 C 10.120796 11.042765 10.790439 9.565359 8.493523 29 C 10.854721 11.875767 11.752163 10.585374 9.433398 30 C 10.305487 11.423933 11.461631 10.390992 9.153356 31 C 8.942556 10.082162 10.175550 9.153882 7.886937 32 H 8.055126 8.510769 8.220192 7.432444 6.915392 33 H 9.090217 10.064953 10.129819 9.235348 8.168649 34 H 5.154734 6.041343 5.872639 4.756449 3.573437 35 H 6.798245 8.069777 8.394587 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326503 9.129835 8.761527 7.499731 6.508664 42 H 11.934013 12.945457 12.795725 11.609559 10.477815 43 H 11.013550 12.184053 12.307444 11.285925 10.016267 44 H 7.009732 8.170515 8.489849 7.732946 6.498068 45 H 5.365032 6.456335 6.741774 6.029296 4.846815 46 H 6.425261 7.410924 7.280206 6.125156 4.893770 47 H 6.780484 7.934152 8.075853 7.110719 5.798467 48 H 7.825600 8.926433 8.915812 7.805249 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244192 7.014374 7.069418 33 H 3.045284 3.540240 3.908262 3.884766 3.429497 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287360 8.326459 9.605254 10.008537 9.167164 37 H 8.326603 9.166124 10.530110 11.147956 10.475002 38 H 10.060474 10.675858 12.061977 12.863594 12.365148 39 H 8.191633 8.269814 9.571502 10.685936 10.631845 40 H 5.930639 6.197856 7.548645 8.540448 8.353483 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471176 5.688346 6.113845 5.417631 46 H 3.347398 3.694103 4.800144 5.516438 5.289832 47 H 4.007578 4.730946 5.656622 5.990078 5.435394 48 H 2.667837 3.178190 3.938665 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967824 4.926361 0.000000 35 H 2.796749 7.125199 4.719859 3.514824 0.000000 36 H 7.805887 8.862631 8.517786 5.285146 5.201969 37 H 9.093488 8.520108 9.255203 5.683780 6.805545 38 H 11.009760 9.279385 10.905220 7.065402 8.938873 39 H 9.467417 7.467764 9.521357 5.037071 8.088456 40 H 7.143363 6.521116 7.581796 2.782658 5.628293 41 H 3.371846 5.124630 4.129539 3.185817 4.516368 42 H 3.388286 7.772676 4.646780 6.937084 6.028553 43 H 2.134558 7.862612 3.941956 6.556737 4.534209 44 H 2.799892 5.165123 2.693941 3.631325 2.579787 45 H 4.099204 4.604733 3.798466 2.526322 3.094644 46 H 4.288394 7.320205 6.177638 2.623583 3.062939 47 H 4.441999 8.546111 6.759283 3.893381 2.514761 48 H 3.111582 7.776573 5.647253 3.725142 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866414 10.171787 7.449306 5.535806 42 H 11.070749 12.231040 13.937628 11.671106 9.565538 43 H 9.656046 11.097370 13.092058 11.581025 9.260690 44 H 5.955553 7.009258 8.973137 8.261331 6.070358 45 H 4.829145 5.474926 7.277796 6.601008 4.538343 46 H 5.804344 6.860894 8.438120 6.353290 4.009184 47 H 5.388506 6.968759 8.867409 7.527494 5.133052 48 H 6.710705 8.105401 9.918128 8.070739 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479425 6.126628 4.755404 4.377774 47 H 4.895917 6.910538 6.020039 4.915169 4.848637 48 H 3.518307 5.183451 4.621829 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904208238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2107 279. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.88D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000002932 -0.000001232 2 9 -0.000000981 -0.000001315 -0.000000273 3 9 0.000001038 0.000002851 0.000000881 4 8 0.000000418 0.000000859 0.000000221 5 7 -0.000002024 0.000000751 0.000000830 6 7 -0.000002062 0.000001458 0.000001170 7 7 -0.000002884 0.000002109 0.000001671 8 7 0.000000631 -0.000000905 -0.000000499 9 7 0.000001315 0.000001234 0.000000174 10 6 -0.000002573 0.000002214 0.000001647 11 6 -0.000002547 0.000001180 0.000001198 12 6 -0.000001389 -0.000000273 0.000000270 13 6 -0.000000095 -0.000000015 -0.000000025 14 6 0.000000522 -0.000001106 -0.000000604 15 6 0.000001852 -0.000000865 -0.000000872 16 6 0.000000428 -0.000001501 -0.000000722 17 6 0.000000172 -0.000002628 -0.000001142 18 6 0.000000477 -0.000001477 -0.000000773 19 6 0.000001005 0.000000873 -0.000000120 20 6 0.000000614 -0.000000916 -0.000000539 21 6 0.000000213 -0.000001404 -0.000000658 22 6 0.000000513 -0.000000935 -0.000000479 23 6 0.000000978 0.000000200 -0.000000149 24 6 0.000001386 0.000000714 0.000000036 25 6 0.000001188 0.000000162 -0.000000250 26 6 -0.000000019 0.000000401 0.000000177 27 6 0.000000469 0.000001481 0.000000479 28 6 0.000000511 0.000001827 0.000000629 29 6 0.000000064 0.000001155 0.000000459 30 6 -0.000000464 0.000000091 0.000000164 31 6 -0.000000442 -0.000000288 0.000000050 32 1 -0.000002795 0.000002922 0.000001979 33 1 -0.000002583 0.000000791 0.000001047 34 1 0.000000494 0.000000532 0.000000100 35 1 0.000000120 -0.000001743 -0.000000749 36 1 0.000000027 -0.000003274 -0.000001343 37 1 -0.000000278 -0.000002236 -0.000000851 38 1 0.000000053 -0.000001256 -0.000000553 39 1 0.000001807 0.000001576 0.000000137 40 1 0.000001516 0.000000572 -0.000000199 41 1 0.000000856 0.000002008 0.000000580 42 1 0.000000110 0.000001482 0.000000568 43 1 -0.000000811 -0.000000470 0.000000027 44 1 -0.000001840 -0.000000887 0.000000129 45 1 -0.000001481 -0.000000572 0.000000187 46 1 0.000002248 -0.000000204 -0.000000706 47 1 0.000002268 -0.000001625 -0.000001293 48 1 0.000001928 -0.000000616 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000021 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 27 69 DE= -2.77D-11 DEPred=-5.32D-12 R= 5.22D+00 Trust test= 5.22D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00244 0.00282 0.00311 0.00557 Eigenvalues --- 0.00730 0.00915 0.00972 0.01343 0.01649 Eigenvalues --- 0.01746 0.01804 0.01909 0.02028 0.02102 Eigenvalues --- 0.02148 0.02155 0.02182 0.02197 0.02202 Eigenvalues --- 0.02208 0.02213 0.02224 0.02234 0.02239 Eigenvalues --- 0.02250 0.02267 0.02270 0.02293 0.02395 Eigenvalues --- 0.02490 0.02743 0.03147 0.03847 0.04535 Eigenvalues --- 0.04928 0.04968 0.05165 0.05447 0.05568 Eigenvalues --- 0.05662 0.05895 0.06747 0.06944 0.07509 Eigenvalues --- 0.07666 0.08500 0.08719 0.09398 0.12695 Eigenvalues --- 0.14295 0.15550 0.15605 0.15943 0.15975 Eigenvalues --- 0.15990 0.15994 0.15999 0.16003 0.16008 Eigenvalues --- 0.16018 0.16039 0.16286 0.17162 0.18034 Eigenvalues --- 0.19082 0.19999 0.21299 0.21981 0.22054 Eigenvalues --- 0.22463 0.22960 0.23025 0.23584 0.23804 Eigenvalues --- 0.24205 0.24604 0.24750 0.24864 0.24953 Eigenvalues --- 0.25154 0.25190 0.25891 0.26240 0.26850 Eigenvalues --- 0.27903 0.29408 0.30276 0.30517 0.31029 Eigenvalues --- 0.33317 0.33828 0.34309 0.34572 0.34586 Eigenvalues --- 0.34695 0.34713 0.34967 0.35394 0.35493 Eigenvalues --- 0.35505 0.35509 0.35546 0.35588 0.35613 Eigenvalues --- 0.35714 0.35954 0.36195 0.36294 0.37527 Eigenvalues --- 0.39146 0.39304 0.40038 0.42075 0.42554 Eigenvalues --- 0.42996 0.44006 0.45701 0.45838 0.46293 Eigenvalues --- 0.46813 0.46907 0.47183 0.47411 0.47516 Eigenvalues --- 0.48079 0.49484 0.49958 0.50942 0.52039 Eigenvalues --- 0.52850 0.53529 0.54201 0.56211 0.59992 Eigenvalues --- 0.64703 0.68294 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.72702263D-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= 1.42501384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 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-0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.191032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947816 6.665227 2 9 0 -2.011083 10.803298 2.889621 3 9 0 2.350924 9.528675 -0.056995 4 8 0 1.107012 8.410701 4.442772 5 7 0 1.133997 11.171120 5.057323 6 7 0 2.182986 10.901964 5.860202 7 7 0 2.700904 12.556622 4.412176 8 7 0 -0.483139 7.355959 6.490741 9 7 0 3.712767 4.224489 12.038974 10 6 0 3.095348 11.756928 5.438418 11 6 0 1.461353 12.153702 4.199001 12 6 0 -0.086779 10.393098 5.138055 13 6 0 -0.044955 9.172883 4.182941 14 6 0 -1.330287 8.308146 4.366304 15 6 0 -1.303740 7.079566 3.447142 16 6 0 -1.463343 7.861025 5.798933 17 6 0 -2.194672 7.256129 8.036026 18 6 0 -0.876021 7.013158 7.769759 19 6 0 2.938090 4.697839 11.320204 20 6 0 0.107444 6.424296 8.696808 21 6 0 -0.143021 6.371698 10.074291 22 6 0 0.779583 5.803394 10.938317 23 6 0 1.975745 5.285400 10.427482 24 6 0 2.242384 5.340010 9.055140 25 6 0 1.310138 5.907404 8.199181 26 6 0 0.061341 9.664372 2.744311 27 6 0 1.175566 9.352823 1.966132 28 6 0 1.266258 9.841959 0.672076 29 6 0 0.287211 10.640515 0.103484 30 6 0 -0.829294 10.957354 0.870823 31 6 0 -0.919825 10.467442 2.162860 32 1 0 4.075958 11.809868 5.889645 33 1 0 0.773228 12.537880 3.458349 34 1 0 0.973105 7.974695 5.303977 35 1 0 -2.195473 8.928513 4.118935 36 1 0 -2.751174 7.051711 8.938613 37 1 0 -1.057120 6.792168 10.479407 38 1 0 0.584353 5.765811 12.003942 39 1 0 3.171350 4.937275 8.667602 40 1 0 1.505769 5.947174 7.133919 41 1 0 1.965746 8.735900 2.374019 42 1 0 0.400652 11.001989 -0.911400 43 1 0 -1.628458 11.578206 0.483460 44 1 0 -0.935164 11.038191 4.903916 45 1 0 -0.171147 10.053148 6.171763 46 1 0 -0.415895 6.478995 3.655727 47 1 0 -2.191682 6.465505 3.611389 48 1 0 -1.283277 7.386194 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455331 3.837415 5.507703 2.828129 0.000000 6 N 5.988029 5.140458 6.076788 3.061572 1.348124 7 N 7.641821 5.253108 5.409662 4.441857 2.188842 8 N 2.555499 5.214099 7.458248 2.799149 4.384663 9 N 9.343796 12.639377 13.277856 9.056302 10.180825 10 C 7.260735 5.786313 5.976524 4.017714 2.082139 11 C 6.583834 3.949162 5.078938 3.767630 1.345119 12 C 4.072401 2.987752 5.803289 2.416289 1.449873 13 C 4.022148 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723326 3.831102 5.624383 2.928297 5.027530 16 C 1.734084 4.173857 7.184816 2.957708 4.272340 17 C 1.716941 6.253127 9.556354 5.014541 5.939686 18 C 2.539520 6.282458 8.831709 4.117570 5.355944 19 C 8.188670 11.525870 12.374264 8.027282 9.185957 20 C 3.984497 7.575437 9.555075 4.800184 6.068938 21 C 4.696625 8.645705 10.900882 6.118343 7.059405 22 C 6.071652 9.877670 11.715107 7.006951 7.970206 23 C 6.755329 10.156837 11.316819 6.807272 8.011794 24 C 6.293538 9.271091 10.029342 5.656161 7.156320 25 C 4.977572 7.949322 9.075312 4.518669 6.132619 26 C 5.240891 2.369221 3.620487 2.355820 2.961571 27 C 6.417435 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584163 29 C 7.801996 3.615414 2.349650 4.947077 5.053623 30 C 6.869151 2.344334 3.607736 4.795158 4.628929 31 C 5.549278 1.353449 4.062862 3.679164 3.618185 32 H 8.066241 6.860423 6.598645 4.739453 3.123442 33 H 6.731445 3.329357 4.888976 4.256067 2.134222 34 H 4.164954 4.768175 5.749197 0.974529 3.209962 35 H 2.834520 2.249451 6.202283 3.358482 4.122527 36 H 2.452788 7.156287 10.634272 6.078243 6.865020 37 H 4.417688 8.637365 11.406972 6.613930 7.305835 38 H 6.771035 10.732353 12.757199 8.027446 8.819013 39 H 7.120634 9.728973 9.893060 5.845970 7.486371 40 H 4.918573 7.346036 8.077789 3.670183 5.633833 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834454 4.505964 2.589252 5.990065 6.015983 43 H 7.292122 2.556657 4.508675 5.761253 5.358834 44 H 4.094491 2.295683 6.139027 3.359589 2.079094 45 H 3.531361 3.836737 6.740427 2.705685 2.048229 46 H 4.207421 4.672380 5.544380 2.582668 5.136407 47 H 3.481113 4.401138 6.593582 3.918719 5.940848 48 H 4.619301 3.528037 4.881537 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481067 6.442473 0.000000 9 N 9.225298 11.340915 7.628539 0.000000 10 C 1.319571 1.359510 5.769010 10.034250 0.000000 11 C 2.201634 1.320710 5.661401 11.375696 2.088905 12 C 2.435627 3.602626 3.348295 10.005547 3.475080 13 C 3.281257 4.363712 2.969708 10.016204 4.256173 14 C 4.615486 5.856804 2.477409 10.048806 5.712247 15 C 5.708839 6.853219 3.164376 10.350670 6.722712 16 C 4.748345 6.427494 1.301726 8.885641 6.007469 17 C 6.098379 8.074292 2.308077 7.753211 7.415462 18 C 5.303466 7.402551 1.381215 6.860018 6.611375 19 C 8.298975 10.466020 6.487998 1.157935 9.189716 20 C 5.692427 7.917672 2.466479 5.385868 6.926878 21 C 6.610005 8.854419 3.731793 4.830899 7.808908 22 C 7.331590 9.585827 4.877074 3.508269 8.429486 23 C 7.242154 9.464694 5.082445 2.596090 8.247723 24 C 6.414554 8.593419 4.250726 3.508515 7.415191 25 C 5.583755 7.777387 2.869307 4.832063 6.710121 26 C 3.967592 4.256076 4.434069 11.371719 4.565325 27 C 4.310280 4.309770 5.216403 11.584444 4.639186 28 C 5.374072 4.839003 6.564865 12.913084 5.452585 29 C 6.066475 5.297378 7.223490 13.976972 6.131356 30 C 5.828448 5.249871 6.683812 13.809032 6.074953 31 C 4.846296 4.746976 5.348138 12.568731 5.339819 32 H 2.099642 2.152052 6.401873 9.771598 1.080743 33 H 3.229944 2.150831 6.134018 12.303678 3.150048 34 H 3.215914 4.977415 1.977850 8.181074 4.339041 35 H 5.108564 6.101121 3.321217 10.943590 6.142780 36 H 6.974741 8.973173 3.350915 7.706358 8.280837 37 H 6.980385 9.174038 4.069001 5.637113 8.203866 38 H 8.165858 10.403356 5.836393 3.487675 9.236053 39 H 6.666024 8.739818 4.893265 3.488172 7.545931 40 H 5.160516 7.247140 2.520735 5.647836 6.257373 41 H 4.110049 4.392319 4.984845 10.808158 4.448949 42 H 7.002951 6.004041 8.298574 14.987221 6.939128 43 H 6.625237 5.927520 7.431457 14.701555 6.848203 44 H 3.264338 3.970949 4.034994 10.905909 4.128838 45 H 2.521806 4.196690 2.733846 9.136860 3.756414 46 H 5.583597 6.871987 2.968315 9.612881 6.585088 47 H 6.623975 7.853685 3.464491 10.531327 7.699991 48 H 6.029574 6.830816 4.169382 11.308693 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827339 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762565 4.810561 3.914174 4.677904 18 C 6.681229 4.355774 4.268530 3.669722 4.344234 19 C 10.415478 8.933352 8.936728 8.922449 9.254775 20 C 7.408741 5.334214 5.287056 4.936520 5.475383 21 C 8.397894 6.367201 6.524130 6.143334 6.765165 22 C 9.284913 7.447081 7.593974 7.342799 7.879502 23 C 9.286127 7.636794 7.628240 7.536891 7.918283 24 C 8.403481 6.804577 6.607660 6.599924 6.859351 25 C 7.418932 5.607435 5.350684 5.237018 5.548712 26 C 3.205140 2.506589 1.523979 2.531172 3.006432 27 C 3.593369 3.568862 2.536984 3.623737 3.675329 28 C 4.221542 4.698875 3.806982 4.768851 4.683662 29 C 4.521239 5.054502 4.348131 5.121316 5.137269 30 C 4.213678 4.367949 3.843129 4.414485 4.679717 31 C 3.557998 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181549 6.618920 7.568535 33 H 1.081515 2.856766 3.538031 4.810385 5.840129 34 H 4.350110 2.645668 1.931016 2.509190 3.071337 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138773 5.719101 5.868511 4.950108 5.679093 37 H 8.633207 6.514469 6.807186 6.304193 7.042455 38 H 10.123803 8.306781 8.554077 8.274227 8.860568 39 H 8.658482 7.269052 6.956808 7.080160 7.202017 40 H 6.865618 5.126980 4.638773 4.612710 4.771580 41 H 3.907217 3.820872 2.739721 3.875049 3.818975 42 H 5.344879 6.099528 5.431068 6.173095 6.106328 43 H 4.866557 5.044453 4.688199 5.085142 5.396907 44 H 2.735793 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001792 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319306 6.777347 27 C 4.886682 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537699 7.935274 11.943183 8.798841 29 C 6.574811 8.974354 8.560526 12.967551 9.573612 30 C 5.854531 8.179453 7.946960 12.750069 9.092422 31 C 4.506644 6.814091 6.585690 11.490378 7.752083 32 H 6.803340 8.041411 7.146002 9.020347 7.254905 33 H 5.688019 7.593448 7.199364 11.312013 8.078406 34 H 2.488811 4.244436 3.228607 7.126987 3.829414 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685803 4.597540 2.150716 41 H 4.924845 7.180329 6.336994 9.863348 6.983872 42 H 7.639941 10.041096 9.638630 13.992607 10.647015 43 H 6.488370 8.720217 8.631105 13.624531 9.850646 44 H 3.342815 5.069563 4.941401 9.816869 6.063093 45 H 2.571804 3.923448 3.505992 8.053145 4.429677 46 H 2.756897 4.791137 4.174003 8.553709 5.068469 47 H 2.695051 4.494720 4.395785 9.426825 5.581144 48 H 3.437681 5.711740 5.399112 10.229157 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086515 9.048284 7.955100 6.740171 27 C 8.738880 9.656881 9.422243 8.215522 7.123196 28 C 10.120792 11.042761 10.790437 9.565361 8.493525 29 C 10.854718 11.875765 11.752163 10.585377 9.433400 30 C 10.305485 11.423932 11.461633 10.390996 9.153360 31 C 8.942555 10.082162 10.175552 9.153887 7.886942 32 H 8.055106 8.510752 8.220190 7.432457 6.915403 33 H 9.090215 10.064953 10.129824 9.235358 8.168659 34 H 5.154729 6.041340 5.872640 4.756455 3.573443 35 H 6.798245 8.069777 8.394587 7.545731 6.169669 36 H 2.924833 4.245392 5.261212 5.280069 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129830 8.761525 7.499732 6.508666 42 H 11.934010 12.945454 12.795724 11.609561 10.477818 43 H 11.013550 12.184053 12.307447 11.285930 10.016271 44 H 7.009738 8.170524 8.489863 7.732965 6.498087 45 H 5.365034 6.456341 6.741788 6.029318 4.846837 46 H 6.425258 7.410919 7.280197 6.125145 4.893760 47 H 6.780480 7.934146 8.075841 7.110703 5.798453 48 H 7.825597 8.926429 8.915806 7.805241 6.523427 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462902 6.244205 7.014389 7.069431 33 H 3.045272 3.540222 3.908245 3.884756 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022251 4.969789 5.021805 4.066063 36 H 7.287360 8.326458 9.605253 10.008537 9.167165 37 H 8.326597 9.166117 10.530102 11.147950 10.474997 38 H 10.060471 10.675852 12.061971 12.863589 12.365146 39 H 8.191640 8.269820 9.571506 10.685940 10.631851 40 H 5.930648 6.197862 7.548650 8.540454 8.353489 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347396 3.694099 4.800140 5.516434 5.289828 47 H 4.007578 4.730944 5.656620 5.990077 5.435394 48 H 2.667837 3.178190 3.938663 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967822 4.926353 0.000000 35 H 2.796750 7.125199 4.719862 3.514823 0.000000 36 H 7.805888 8.862618 8.517791 5.285143 5.201970 37 H 9.093484 8.520077 9.255196 5.683772 6.805544 38 H 11.009758 9.279361 10.905217 7.065396 8.938873 39 H 9.467425 7.467790 9.521371 5.037080 8.088457 40 H 7.143371 6.521140 7.581810 2.782671 5.628295 41 H 3.371846 5.124637 4.129518 3.185817 4.516368 42 H 3.388286 7.772693 4.646771 6.937084 6.028553 43 H 2.134559 7.862625 3.941958 6.556737 4.534209 44 H 2.799888 5.165123 2.693944 3.631329 2.579789 45 H 4.099203 4.604732 3.798468 2.526328 3.094641 46 H 4.288392 7.320201 6.177626 2.623579 3.062939 47 H 4.441999 8.546108 6.759279 3.893377 2.514762 48 H 3.111581 7.776575 5.647245 3.725140 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753787 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866405 10.171779 7.449310 5.535813 42 H 11.070749 12.231034 13.937624 11.671110 9.565542 43 H 9.656048 11.097367 13.092057 11.581032 9.260696 44 H 5.955560 7.009258 8.973143 8.261354 6.070380 45 H 4.829143 5.474919 7.277798 6.601035 4.538371 46 H 5.804344 6.860893 8.438117 6.353276 4.009170 47 H 5.388505 6.968760 8.867405 7.527475 5.133032 48 H 6.710705 8.105400 9.918125 8.070730 5.680608 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506961 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522586 6.479420 6.126625 4.755405 4.377775 47 H 4.895915 6.910536 6.020039 4.915172 4.848635 48 H 3.518307 5.183448 4.621827 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904327152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000002942 -0.000001192 2 9 -0.000000993 -0.000001323 -0.000000262 3 9 0.000000993 0.000002872 0.000000913 4 8 0.000000517 0.000000804 0.000000226 5 7 -0.000001973 0.000000831 0.000000914 6 7 -0.000001940 0.000001211 0.000001198 7 7 -0.000003016 0.000002157 0.000001719 8 7 0.000000590 -0.000000859 -0.000000641 9 7 0.000001270 0.000001265 0.000000159 10 6 -0.000002716 0.000002291 0.000001559 11 6 -0.000002357 0.000001260 0.000001118 12 6 -0.000001455 -0.000000327 0.000000290 13 6 -0.000000163 -0.000000051 0.000000119 14 6 0.000000585 -0.000001043 -0.000000554 15 6 0.000001773 -0.000000885 -0.000000853 16 6 0.000000362 -0.000001581 -0.000000778 17 6 0.000000104 -0.000002599 -0.000001145 18 6 0.000000348 -0.000001515 -0.000000621 19 6 0.000001158 0.000000780 -0.000000009 20 6 0.000000638 -0.000000891 -0.000000547 21 6 0.000000183 -0.000001466 -0.000000548 22 6 0.000000314 -0.000000826 -0.000000486 23 6 0.000001014 0.000000186 -0.000000167 24 6 0.000001356 0.000000745 -0.000000084 25 6 0.000001322 0.000000165 -0.000000290 26 6 -0.000000041 0.000000373 0.000000176 27 6 0.000000609 0.000001403 0.000000379 28 6 0.000000494 0.000001850 0.000000572 29 6 0.000000078 0.000001172 0.000000466 30 6 -0.000000371 0.000000081 0.000000134 31 6 -0.000000607 -0.000000197 -0.000000073 32 1 -0.000002795 0.000002911 0.000001974 33 1 -0.000002564 0.000000826 0.000001064 34 1 0.000000485 0.000000595 0.000000096 35 1 0.000000119 -0.000001721 -0.000000749 36 1 0.000000059 -0.000003252 -0.000001373 37 1 -0.000000254 -0.000002267 -0.000000852 38 1 0.000000046 -0.000001273 -0.000000532 39 1 0.000001838 0.000001580 0.000000130 40 1 0.000001533 0.000000572 -0.000000191 41 1 0.000000845 0.000002002 0.000000609 42 1 0.000000111 0.000001473 0.000000606 43 1 -0.000000813 -0.000000474 0.000000052 44 1 -0.000001878 -0.000000910 0.000000156 45 1 -0.000001443 -0.000000553 0.000000162 46 1 0.000002260 -0.000000204 -0.000000707 47 1 0.000002283 -0.000001622 -0.000001314 48 1 0.000001939 -0.000000627 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000039 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 27 70 DE= -3.18D-11 DEPred=-2.19D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00235 0.00279 0.00445 0.00538 Eigenvalues --- 0.00730 0.00945 0.00951 0.01332 0.01650 Eigenvalues --- 0.01731 0.01801 0.01909 0.02029 0.02102 Eigenvalues --- 0.02148 0.02155 0.02180 0.02197 0.02200 Eigenvalues --- 0.02209 0.02214 0.02223 0.02234 0.02241 Eigenvalues --- 0.02250 0.02267 0.02269 0.02294 0.02404 Eigenvalues --- 0.02491 0.02715 0.03133 0.03861 0.04535 Eigenvalues --- 0.04922 0.04998 0.05181 0.05453 0.05566 Eigenvalues --- 0.05663 0.05894 0.06736 0.06960 0.07673 Eigenvalues --- 0.07688 0.08500 0.08733 0.09412 0.12729 Eigenvalues --- 0.14248 0.15511 0.15632 0.15940 0.15978 Eigenvalues --- 0.15989 0.15995 0.15999 0.16003 0.16008 Eigenvalues --- 0.16019 0.16045 0.16265 0.17160 0.17999 Eigenvalues --- 0.19087 0.20122 0.21277 0.21976 0.22028 Eigenvalues --- 0.22480 0.22956 0.23031 0.23534 0.23803 Eigenvalues --- 0.24123 0.24599 0.24752 0.24882 0.24955 Eigenvalues --- 0.25170 0.25171 0.25906 0.26256 0.26816 Eigenvalues --- 0.27980 0.29428 0.30327 0.30500 0.31068 Eigenvalues --- 0.33338 0.33873 0.34390 0.34572 0.34583 Eigenvalues --- 0.34698 0.34716 0.34959 0.35399 0.35493 Eigenvalues --- 0.35508 0.35515 0.35547 0.35589 0.35622 Eigenvalues --- 0.35711 0.35958 0.36187 0.36369 0.37733 Eigenvalues --- 0.39099 0.39263 0.39992 0.42074 0.42548 Eigenvalues --- 0.42999 0.44020 0.45719 0.45836 0.46279 Eigenvalues --- 0.46819 0.46976 0.47202 0.47495 0.47543 Eigenvalues --- 0.48077 0.49522 0.50072 0.51693 0.51994 Eigenvalues --- 0.52800 0.53527 0.54213 0.56139 0.59986 Eigenvalues --- 0.64698 0.68253 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.48164632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35534122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 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0.00000 0.00000 0.00000 0.00000 3.14124 D30 0.94849 -0.00000 0.00000 0.00001 0.00001 0.94850 D31 3.07546 0.00000 0.00000 0.00001 0.00001 3.07547 D32 -1.09211 0.00000 0.00000 0.00001 0.00001 -1.09210 D33 3.06904 0.00000 0.00000 0.00001 0.00001 3.06905 D34 -1.08718 0.00000 0.00000 0.00001 0.00001 -1.08717 D35 1.02844 0.00000 0.00000 0.00001 0.00001 1.02845 D36 -1.10900 0.00000 0.00000 0.00001 0.00001 -1.10899 D37 1.01796 0.00000 0.00000 0.00001 0.00001 1.01797 D38 3.13359 0.00000 0.00000 0.00001 0.00001 3.13360 D39 -1.01008 0.00000 0.00000 0.00000 0.00000 -1.01008 D40 1.11298 0.00000 0.00000 0.00000 0.00000 1.11298 D41 -3.10543 0.00000 0.00000 0.00000 0.00000 -3.10543 D42 -3.12566 0.00000 0.00000 0.00000 0.00000 -3.12566 D43 -1.00260 0.00000 0.00000 0.00000 0.00000 -1.00260 D44 1.06218 0.00000 0.00000 0.00000 0.00000 1.06218 D45 1.05311 -0.00000 0.00000 0.00000 0.00000 1.05311 D46 -3.10702 0.00000 0.00000 0.00000 0.00000 -3.10702 D47 -1.04224 -0.00000 0.00000 0.00000 0.00000 -1.04224 D48 -0.02073 0.00000 0.00000 -0.00000 -0.00000 -0.02073 D49 -3.13077 0.00000 0.00000 -0.00000 -0.00000 -3.13077 D50 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 D51 -1.06181 -0.00000 0.00000 0.00000 0.00000 -1.06181 D52 -2.12289 0.00000 0.00000 -0.00000 -0.00000 -2.12289 D53 1.05025 0.00000 0.00000 -0.00000 -0.00000 1.05025 D54 1.01287 0.00000 0.00000 0.00000 0.00000 1.01287 D55 3.10671 0.00000 0.00000 0.00000 0.00000 3.10672 D56 -1.08303 0.00000 0.00000 0.00000 0.00000 -1.08302 D57 -1.11985 -0.00000 0.00000 0.00000 0.00000 -1.11985 D58 0.97400 -0.00000 0.00000 0.00000 0.00000 0.97400 D59 3.06745 -0.00000 0.00000 0.00000 0.00000 3.06745 D60 3.09463 0.00000 0.00000 0.00000 0.00000 3.09463 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.35102 0.00000 0.00000 0.00001 0.00001 2.35103 D64 -0.81296 0.00000 0.00000 0.00002 0.00002 -0.81294 D65 -1.79301 0.00000 0.00000 0.00002 0.00002 -1.79299 D66 1.32620 0.00000 0.00000 0.00002 0.00002 1.32622 D67 0.28801 0.00000 0.00000 0.00002 0.00002 0.28802 D68 -2.87597 0.00000 0.00000 0.00002 0.00002 -2.87596 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D71 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D72 -0.02256 -0.00000 0.00000 -0.00000 -0.00000 -0.02256 D73 2.86168 0.00000 0.00000 0.00001 0.00001 2.86169 D74 -0.28106 0.00000 0.00000 0.00001 0.00001 -0.28105 D75 -0.29456 0.00000 0.00000 0.00001 0.00001 -0.29454 D76 2.84589 0.00000 0.00000 0.00001 0.00001 2.84590 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12913 D78 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D79 -0.01132 0.00000 0.00000 0.00000 0.00000 -0.01132 D80 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D81 -3.13256 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D82 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D83 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D84 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 0.00000 -0.00000 -0.00000 -3.11656 D88 0.01583 0.00000 0.00000 0.00000 0.00000 0.01583 D89 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 0.00000 -0.00000 -0.00000 -3.13151 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D94 0.00308 -0.00000 0.00000 0.00000 0.00000 0.00308 D95 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 -0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.018505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.947795 6.665218 2 9 0 -2.011074 10.803309 2.889635 3 9 0 2.350917 9.528676 -0.057002 4 8 0 1.107010 8.410681 4.442762 5 7 0 1.134010 11.171106 5.057320 6 7 0 2.183016 10.901934 5.860173 7 7 0 2.700902 12.556625 4.412173 8 7 0 -0.483142 7.355955 6.490740 9 7 0 3.712771 4.224527 12.038992 10 6 0 3.095367 11.756908 5.438389 11 6 0 1.461347 12.153707 4.199013 12 6 0 -0.086765 10.393082 5.138060 13 6 0 -0.044952 9.172873 4.182939 14 6 0 -1.330289 8.308144 4.366302 15 6 0 -1.303755 7.079569 3.447134 16 6 0 -1.463347 7.861017 5.798929 17 6 0 -2.194681 7.256109 8.036018 18 6 0 -0.876027 7.013148 7.769756 19 6 0 2.938093 4.697869 11.320218 20 6 0 0.107440 6.424295 8.696809 21 6 0 -0.143036 6.371683 10.074289 22 6 0 0.779570 5.803389 10.938319 23 6 0 1.975746 5.285419 10.427491 24 6 0 2.242396 5.340043 9.055152 25 6 0 1.310148 5.907427 8.199189 26 6 0 0.061342 9.664369 2.744312 27 6 0 1.175563 9.352818 1.966128 28 6 0 1.266254 9.841962 0.672075 29 6 0 0.287212 10.640529 0.103490 30 6 0 -0.829289 10.957370 0.870835 31 6 0 -0.919821 10.467450 2.162868 32 1 0 4.075986 11.809840 5.889598 33 1 0 0.773208 12.537901 3.458383 34 1 0 0.973106 7.974681 5.303970 35 1 0 -2.195472 8.928519 4.118939 36 1 0 -2.751185 7.051686 8.938603 37 1 0 -1.057146 6.792133 10.479401 38 1 0 0.584331 5.765795 12.003942 39 1 0 3.171372 4.937326 8.667619 40 1 0 1.505788 5.947208 7.133928 41 1 0 1.965740 8.735887 2.374008 42 1 0 0.400653 11.002009 -0.911392 43 1 0 -1.628450 11.578230 0.483478 44 1 0 -0.935153 11.038177 4.903934 45 1 0 -0.171123 10.053127 6.171768 46 1 0 -0.415916 6.478989 3.655715 47 1 0 -2.191702 6.465514 3.611379 48 1 0 -1.283291 7.386201 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828583 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660346 4.226029 4.800531 0.000000 5 N 5.455349 3.837407 5.507697 2.828137 0.000000 6 N 5.988059 5.140449 6.076757 3.061565 1.348124 7 N 7.641838 5.253090 5.409666 4.441878 2.188842 8 N 2.555499 5.214095 7.458252 2.799150 4.384660 9 N 9.343796 12.639363 13.277865 9.056300 10.180801 10 C 7.260762 5.786298 5.976499 4.017720 2.082138 11 C 6.583844 3.949147 5.078955 3.767654 1.345119 12 C 4.072414 2.987753 5.803289 2.416289 1.449873 13 C 4.022154 2.862969 4.883020 1.405511 2.479401 14 C 2.842661 2.978231 5.882737 2.440653 3.840160 15 C 3.723317 3.831102 5.624386 2.928297 5.027532 16 C 1.734084 4.173857 7.184819 2.957710 4.272346 17 C 1.716941 6.253127 9.556358 5.014547 5.939699 18 C 2.539520 6.282454 8.831714 4.117574 5.355947 19 C 8.188671 11.525857 12.374272 8.027281 9.185935 20 C 3.984498 7.575430 9.555080 4.800185 6.068932 21 C 4.696624 8.645701 10.900892 6.118351 7.059411 22 C 6.071651 9.877663 11.715117 7.006957 7.970205 23 C 6.755330 10.156826 11.316827 6.807271 8.011777 24 C 6.293540 9.271078 10.029345 5.656152 7.156289 25 C 4.977574 7.949311 9.075314 4.518660 6.132592 26 C 5.240895 2.369222 3.620487 2.355820 2.961567 27 C 6.417439 3.620973 2.346366 2.650668 3.586554 28 C 7.575784 4.072179 1.343947 4.036336 4.584156 29 C 7.801999 3.615414 2.349650 4.947077 5.053614 30 C 6.869154 2.344334 3.607736 4.795158 4.628919 31 C 5.549282 1.353449 4.062862 3.679165 3.618177 32 H 8.066273 6.860407 6.598607 4.739455 3.123442 33 H 6.731446 3.329341 4.889022 4.256099 2.134223 34 H 4.164962 4.768174 5.749199 0.974528 3.209963 35 H 2.834521 2.249450 6.202283 3.358482 4.122524 36 H 2.452788 7.156288 10.634276 6.078249 6.865035 37 H 4.417686 8.637364 11.406986 6.613945 7.305855 38 H 6.771033 10.732347 12.757212 8.027456 8.819018 39 H 7.120636 9.728957 9.893060 5.845956 7.486328 40 H 4.918577 7.346024 8.077786 3.670163 5.633794 41 H 6.582429 4.511668 2.585862 2.263387 3.717826 42 H 8.834457 4.505964 2.589251 5.990066 6.015973 43 H 7.292124 2.556656 4.508675 5.761253 5.358821 44 H 4.094494 2.295686 6.139033 3.359589 2.079094 45 H 3.531385 3.836743 6.740423 2.705681 2.048229 46 H 4.207411 4.672382 5.544386 2.582669 5.136412 47 H 3.481098 4.401136 6.593585 3.918721 5.940850 48 H 4.619293 3.528039 4.881539 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481068 6.442479 0.000000 9 N 9.225276 11.340903 7.628540 0.000000 10 C 1.319571 1.359510 5.769017 10.034236 0.000000 11 C 2.201634 1.320710 5.661402 11.375678 2.088905 12 C 2.435627 3.602626 3.348283 10.005519 3.475080 13 C 3.281250 4.363718 2.969705 10.016196 4.256172 14 C 4.615485 5.856807 2.477410 10.048809 5.712248 15 C 5.708835 6.853227 3.164385 10.350692 6.722713 16 C 4.748356 6.427503 1.301726 8.885642 6.007481 17 C 6.098407 8.074308 2.308076 7.753211 7.415489 18 C 5.303480 7.402561 1.381215 6.860018 6.611392 19 C 8.298955 10.466011 6.487999 1.157935 9.189705 20 C 5.692431 7.917677 2.466479 5.385868 6.926887 21 C 6.610028 8.854436 3.731794 4.830898 7.808936 22 C 7.331602 9.585838 4.877075 3.508269 8.429504 23 C 7.242140 9.464689 5.082446 2.596090 8.247719 24 C 6.414519 8.593401 4.250726 3.508515 7.415167 25 C 5.583726 7.777372 2.869307 4.832063 6.710101 26 C 3.967575 4.256076 4.434068 11.371714 4.565313 27 C 4.310256 4.309777 5.216405 11.584446 4.639170 28 C 5.374044 4.839002 6.564867 12.913087 5.452561 29 C 6.066448 5.297365 7.223491 13.976971 6.131328 30 C 5.828426 5.249852 6.683812 13.809026 6.074927 31 C 4.846280 4.746963 5.348136 12.568723 5.339801 32 H 2.099642 2.152052 6.401883 9.771588 1.080743 33 H 3.229944 2.150830 6.134017 12.303660 3.150047 34 H 3.215906 4.977428 1.977853 8.181071 4.339044 35 H 5.108563 6.101116 3.321216 10.943588 6.142777 36 H 6.974774 8.973191 3.350915 7.706359 8.280868 37 H 6.980428 9.174068 4.069003 5.637112 8.203911 38 H 8.165881 10.403374 5.836394 3.487674 9.236082 39 H 6.665969 8.739786 4.893265 3.488173 7.545886 40 H 5.160465 7.247113 2.520735 5.647836 6.257335 41 H 4.110025 4.392336 4.984849 10.808163 4.448938 42 H 7.002922 6.004025 8.298576 14.987222 6.939097 43 H 6.625216 5.927495 7.431455 14.701547 6.848176 44 H 3.264342 3.970945 4.034975 10.905873 4.128838 45 H 2.521811 4.196689 2.733831 9.136822 3.756417 46 H 5.583594 6.872004 2.968326 9.612907 6.585094 47 H 6.623975 7.853692 3.464504 10.531357 7.699995 48 H 6.029564 6.830820 4.169389 11.308713 6.893029 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339845 1.550134 0.000000 14 C 4.754953 2.547338 1.559958 0.000000 15 C 5.827349 3.914035 2.551062 1.534592 0.000000 16 C 5.435141 2.956870 2.518776 1.506668 2.483359 17 C 7.216344 4.762570 4.810565 3.914175 4.677902 18 C 6.681232 4.355767 4.268530 3.669723 4.344240 19 C 10.415463 8.933325 8.936721 8.922451 9.254795 20 C 7.408738 5.334199 5.287053 4.936522 5.475394 21 C 8.397900 6.367195 6.524132 6.143336 6.765172 22 C 9.284913 7.447069 7.593973 7.342801 7.879514 23 C 9.286114 7.636770 7.628234 7.536893 7.918301 24 C 8.403460 6.804543 6.607648 6.599926 6.859373 25 C 7.418914 5.607404 5.350673 5.237020 5.548732 26 C 3.205148 2.506589 1.523980 2.531173 3.006433 27 C 3.593387 3.568862 2.536985 3.623738 3.675331 28 C 4.221554 4.698874 3.806982 4.768852 4.683665 29 C 4.521240 5.054501 4.348132 5.121317 5.137272 30 C 4.213669 4.367949 3.843130 4.414486 4.679719 31 C 3.557993 3.090514 2.553822 3.112267 3.643416 32 H 3.132516 4.460998 5.181545 6.618921 7.568534 33 H 1.081515 2.856767 3.538048 4.810391 5.840145 34 H 4.350123 2.645661 1.931015 2.509193 3.071346 35 H 4.876533 2.762282 2.165304 1.092975 2.159884 36 H 8.138781 5.719107 5.868515 4.950108 5.679090 37 H 8.633223 6.514475 6.807194 6.304195 7.042458 38 H 10.123808 8.306774 8.554079 8.274228 8.860577 39 H 8.658451 7.269011 6.956792 7.080162 7.202044 40 H 6.865591 5.126940 4.638755 4.612712 4.771606 41 H 3.907243 3.820871 2.739721 3.875049 3.818977 42 H 5.344877 6.099527 5.431069 6.173096 6.106332 43 H 4.866541 5.044452 4.688200 5.085143 5.396909 44 H 2.735788 1.091203 2.188983 2.810384 4.234231 45 H 3.311972 1.091438 2.178579 2.765563 4.189097 46 H 6.001810 4.198311 2.769945 2.164907 1.091999 47 H 6.785692 4.710341 3.502143 2.169614 1.092012 48 H 5.788121 4.239773 2.812163 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539930 4.939392 3.765115 2.454976 2.421166 25 C 4.155723 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758708 10.319302 6.777346 27 C 4.886684 7.252468 6.585224 10.595946 7.417493 28 C 6.136734 8.537702 7.935277 11.943186 8.798844 29 C 6.574813 8.974357 8.560528 12.967550 9.573613 30 C 5.854532 8.179454 7.946960 12.750064 9.092420 31 C 4.506645 6.814093 6.585689 11.490370 7.752080 32 H 6.803354 8.041445 7.146025 9.020342 7.254921 33 H 5.688021 7.593447 7.199361 11.311997 8.078399 34 H 2.488816 4.244444 3.228612 7.126984 3.829416 35 H 2.120834 4.259162 4.328746 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734846 2.724670 4.588556 2.160833 38 H 6.861860 5.068369 4.649394 2.673600 3.405609 39 H 6.185303 5.879643 4.636447 2.673582 3.405819 40 H 3.776327 4.027463 2.685805 4.597539 2.150717 41 H 4.924847 7.180334 6.336999 9.863353 6.983877 42 H 7.639943 10.041098 9.638633 13.992607 10.647016 43 H 6.488370 8.720218 8.631103 13.624522 9.850643 44 H 3.342806 5.069556 4.941385 9.816834 6.063069 45 H 2.571808 3.923458 3.505984 8.053108 4.429656 46 H 2.756897 4.791135 4.174010 8.553734 5.068483 47 H 2.695052 4.494717 4.395794 9.426854 5.581161 48 H 3.437681 5.711739 5.399117 10.229175 6.520911 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038166 9.086516 9.048281 7.955092 6.740164 27 C 8.738887 9.656888 9.422245 8.215520 7.123193 28 C 10.120799 11.042767 10.790441 9.565360 8.493523 29 C 10.854722 11.875768 11.752163 10.585374 9.433397 30 C 10.305486 11.423931 11.461628 10.390989 9.153354 31 C 8.942554 10.082159 10.175546 9.153878 7.886934 32 H 8.055143 8.510781 8.220191 7.432433 6.915385 33 H 9.090213 10.064946 10.129811 9.235340 8.168643 34 H 5.154737 6.041345 5.872638 4.756446 3.573433 35 H 6.798243 8.069775 8.394586 7.545730 6.169669 36 H 2.924830 4.245391 5.261213 5.280071 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326507 9.129839 8.761530 7.499732 6.508665 42 H 11.934014 12.945458 12.795725 11.609559 10.477816 43 H 11.013548 12.184049 12.307440 11.285921 10.016264 44 H 7.009721 8.170501 8.489831 7.732927 6.498051 45 H 5.365025 6.456323 6.741755 6.029273 4.846795 46 H 6.425268 7.410934 7.280220 6.125172 4.893785 47 H 6.780490 7.934162 8.075867 7.110737 5.798484 48 H 7.825604 8.926439 8.915823 7.805261 6.523445 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532923 5.462877 6.244172 7.014353 7.069400 33 H 3.045298 3.540264 3.908285 3.884781 3.429502 34 H 3.199721 3.616828 5.002712 5.884062 5.638950 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287363 8.326462 9.605256 10.008539 9.167166 37 H 8.326605 9.166128 10.530113 11.147958 10.475001 38 H 10.060474 10.675861 12.061980 12.863594 12.365146 39 H 8.191629 8.269813 9.571502 10.685935 10.631842 40 H 5.930636 6.197854 7.548645 8.540448 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380755 2.166434 1.083592 44 H 2.746692 3.990772 4.917901 4.969563 4.035298 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347399 3.694104 4.800146 5.516440 5.289833 47 H 4.007578 4.730946 5.656622 5.990079 5.435395 48 H 2.667837 3.178190 3.938665 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375626 0.000000 33 H 2.971780 4.165240 0.000000 34 H 4.434365 4.967823 4.926371 0.000000 35 H 2.796749 7.125197 4.719855 3.514825 0.000000 36 H 7.805889 8.862658 8.517787 5.285150 5.201969 37 H 9.093487 8.520135 9.255200 5.683786 6.805542 38 H 11.009757 9.279403 10.905213 7.065404 8.938870 39 H 9.467413 7.467742 9.521348 5.037065 8.088457 40 H 7.143361 6.521099 7.581791 2.782650 5.628295 41 H 3.371847 5.124616 4.129566 3.185818 4.516367 42 H 3.388286 7.772652 4.646794 6.937085 6.028553 43 H 2.134558 7.862593 3.941952 6.556737 4.534209 44 H 2.799894 5.165124 2.693935 3.631321 2.579782 45 H 4.099206 4.604736 3.798463 2.526316 3.094647 46 H 4.288395 7.320204 6.177651 2.623589 3.062939 47 H 4.441998 8.546111 6.759288 3.893387 2.514761 48 H 3.111582 7.776566 5.647263 3.725146 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753792 4.298222 4.959740 2.479161 0.000000 41 H 8.257107 8.866420 10.171792 7.449305 5.535804 42 H 11.070751 12.231041 13.937629 11.671105 9.565538 43 H 9.656048 11.097368 13.092054 11.581021 9.260688 44 H 5.955555 7.009251 8.973124 8.261310 6.070340 45 H 4.829155 5.474926 7.277786 6.600982 4.538320 46 H 5.804340 6.860898 8.438129 6.353309 4.009202 47 H 5.388500 6.968760 8.867417 7.527516 5.133072 48 H 6.710702 8.105403 9.918134 8.070754 5.680631 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966883 4.506967 0.000000 45 H 4.552393 7.169271 6.066826 1.778052 0.000000 46 H 3.522591 6.479426 6.126629 4.755402 4.377774 47 H 4.895917 6.910539 6.020039 4.915166 4.848639 48 H 3.518306 5.183452 4.621831 4.442186 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903987730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000015 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1638 131. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000002874 -0.000001256 2 9 -0.000000982 -0.000001334 -0.000000321 3 9 0.000001116 0.000002846 0.000000841 4 8 0.000000254 0.000000928 0.000000272 5 7 -0.000001910 0.000000589 0.000000767 6 7 -0.000002459 0.000001874 0.000001119 7 7 -0.000002618 0.000002228 0.000001510 8 7 0.000000600 -0.000000968 -0.000000429 9 7 0.000001365 0.000001170 0.000000204 10 6 -0.000002428 0.000002039 0.000001830 11 6 -0.000002804 0.000000916 0.000001301 12 6 -0.000001320 -0.000000125 0.000000321 13 6 -0.000000001 0.000000050 -0.000000251 14 6 0.000000358 -0.000001226 -0.000000706 15 6 0.000001944 -0.000000851 -0.000000921 16 6 0.000000613 -0.000001435 -0.000000680 17 6 0.000000282 -0.000002593 -0.000001072 18 6 0.000000661 -0.000001474 -0.000000942 19 6 0.000001076 0.000000845 -0.000000040 20 6 0.000000603 -0.000000936 -0.000000595 21 6 0.000000223 -0.000001299 -0.000000750 22 6 0.000000437 -0.000000913 -0.000000367 23 6 0.000000929 0.000000217 -0.000000152 24 6 0.000001456 0.000000676 -0.000000115 25 6 0.000000976 0.000000199 -0.000000259 26 6 0.000000020 0.000000435 0.000000137 27 6 0.000000174 0.000001614 0.000000690 28 6 0.000000614 0.000001743 0.000000700 29 6 0.000000011 0.000001155 0.000000423 30 6 -0.000000640 0.000000112 0.000000217 31 6 -0.000000137 -0.000000490 0.000000265 32 1 -0.000002784 0.000002972 0.000002003 33 1 -0.000002584 0.000000742 0.000001002 34 1 0.000000541 0.000000470 0.000000081 35 1 0.000000134 -0.000001801 -0.000000728 36 1 -0.000000027 -0.000003279 -0.000001305 37 1 -0.000000271 -0.000002213 -0.000000849 38 1 0.000000063 -0.000001233 -0.000000549 39 1 0.000001801 0.000001534 0.000000129 40 1 0.000001502 0.000000554 -0.000000167 41 1 0.000000881 0.000002026 0.000000541 42 1 0.000000111 0.000001499 0.000000499 43 1 -0.000000823 -0.000000464 -0.000000021 44 1 -0.000001737 -0.000000904 0.000000166 45 1 -0.000001514 -0.000000582 0.000000146 46 1 0.000002218 -0.000000207 -0.000000707 47 1 0.000002263 -0.000001623 -0.000001274 48 1 0.000001912 -0.000000609 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000119 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 27 71 DE= 6.32D-11 DEPred=-1.02D-11 R=-6.21D+00 Trust test=-6.21D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00237 0.00259 0.00444 0.00597 Eigenvalues --- 0.00735 0.00924 0.01088 0.01389 0.01651 Eigenvalues --- 0.01781 0.01857 0.01967 0.02027 0.02102 Eigenvalues --- 0.02148 0.02154 0.02180 0.02197 0.02200 Eigenvalues --- 0.02209 0.02213 0.02221 0.02234 0.02246 Eigenvalues --- 0.02250 0.02268 0.02270 0.02294 0.02407 Eigenvalues --- 0.02493 0.02965 0.03149 0.03840 0.04535 Eigenvalues --- 0.04932 0.04982 0.05154 0.05560 0.05588 Eigenvalues --- 0.05673 0.05909 0.06740 0.07099 0.07417 Eigenvalues --- 0.07664 0.08497 0.08724 0.09440 0.12762 Eigenvalues --- 0.14182 0.15474 0.15596 0.15937 0.15976 Eigenvalues --- 0.15989 0.15993 0.15999 0.16003 0.16007 Eigenvalues --- 0.16020 0.16031 0.16241 0.17111 0.18003 Eigenvalues --- 0.19171 0.19972 0.21129 0.21953 0.21985 Eigenvalues --- 0.22397 0.22934 0.23047 0.23527 0.23783 Eigenvalues --- 0.24119 0.24601 0.24753 0.24895 0.24973 Eigenvalues --- 0.25163 0.25224 0.25909 0.26256 0.26731 Eigenvalues --- 0.27951 0.29412 0.30450 0.30529 0.30998 Eigenvalues --- 0.33376 0.33822 0.34308 0.34576 0.34598 Eigenvalues --- 0.34693 0.34711 0.34945 0.35392 0.35493 Eigenvalues --- 0.35498 0.35508 0.35546 0.35585 0.35623 Eigenvalues --- 0.35710 0.35961 0.36155 0.36303 0.37453 Eigenvalues --- 0.39041 0.39275 0.39795 0.42123 0.42565 Eigenvalues --- 0.42990 0.44109 0.45653 0.45844 0.46269 Eigenvalues --- 0.46888 0.47027 0.47173 0.47482 0.47527 Eigenvalues --- 0.48072 0.49445 0.50151 0.51234 0.52389 Eigenvalues --- 0.52743 0.53514 0.54253 0.56109 0.59988 Eigenvalues --- 0.64638 0.68230 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.85934859D-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= 1.41116166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00001 0.00001 2.13713 A41 2.15794 -0.00000 0.00000 -0.00001 -0.00001 2.15793 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08659 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09374 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05548 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 0.00000 0.00000 0.00001 0.00001 -3.11264 D5 1.23791 0.00000 0.00000 0.00003 0.00003 1.23794 D6 -0.88183 0.00000 0.00000 0.00003 0.00003 -0.88179 D7 -2.98005 -0.00000 0.00000 0.00003 0.00003 -2.98002 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00001 -0.00001 3.08477 D10 -0.00741 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D11 -3.14024 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-8.607259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963007 7.947857 6.665241 2 9 0 -2.011090 10.803277 2.889602 3 9 0 2.350955 9.528691 -0.056975 4 8 0 1.107024 8.410724 4.442789 5 7 0 1.133962 11.171150 5.057328 6 7 0 2.182960 10.902007 5.860202 7 7 0 2.700849 12.556672 4.412174 8 7 0 -0.483135 7.355944 6.490736 9 7 0 3.712746 4.224415 12.038952 10 6 0 3.095309 11.756982 5.438413 11 6 0 1.461302 12.153735 4.199004 12 6 0 -0.086799 10.393105 5.138056 13 6 0 -0.044951 9.172889 4.182945 14 6 0 -1.330274 8.308137 4.366302 15 6 0 -1.303704 7.079551 3.447148 16 6 0 -1.463335 7.861024 5.798933 17 6 0 -2.194655 7.256169 8.036040 18 6 0 -0.876013 7.013166 7.769762 19 6 0 2.938074 4.697782 11.320188 20 6 0 0.107448 6.424290 8.696807 21 6 0 -0.142976 6.371771 10.074300 22 6 0 0.779622 5.803451 10.938322 23 6 0 1.975736 5.285362 10.427471 24 6 0 2.242335 5.339894 9.055118 25 6 0 1.310096 5.907305 8.199164 26 6 0 0.061350 9.664373 2.744314 27 6 0 1.175584 9.352834 1.966144 28 6 0 1.266280 9.841966 0.672087 29 6 0 0.287228 10.640508 0.103483 30 6 0 -0.829287 10.957337 0.870813 31 6 0 -0.919822 10.467430 2.162851 32 1 0 4.075920 11.809934 5.889637 33 1 0 0.773169 12.537908 3.458356 34 1 0 0.973111 7.974704 5.303985 35 1 0 -2.195465 8.928492 4.118922 36 1 0 -2.751151 7.051769 8.938635 37 1 0 -1.057036 6.792317 10.479426 38 1 0 0.584425 5.765929 12.003955 39 1 0 3.171265 4.937085 8.667568 40 1 0 1.505694 5.947016 7.133893 41 1 0 1.965768 8.735923 2.374040 42 1 0 0.400673 11.001979 -0.911401 43 1 0 -1.628456 11.578177 0.483442 44 1 0 -0.935196 11.038181 4.903913 45 1 0 -0.171167 10.053155 6.171765 46 1 0 -0.415851 6.478995 3.655743 47 1 0 -2.191637 6.465477 3.611396 48 1 0 -1.283240 7.386170 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828563 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660331 4.226030 4.800530 0.000000 5 N 5.455287 3.837410 5.507707 2.828133 0.000000 6 N 5.987993 5.140453 6.076776 3.061567 1.348125 7 N 7.641776 5.253093 5.409657 4.441858 2.188842 8 N 2.555500 5.214108 7.458245 2.799152 4.384684 9 N 9.343793 12.639395 13.277848 9.056305 10.180880 10 C 7.260697 5.786302 5.976506 4.017709 2.082139 11 C 6.583787 3.949149 5.078946 3.767636 1.345119 12 C 4.072358 2.987755 5.803293 2.416288 1.449872 13 C 4.022132 2.862971 4.883020 1.405511 2.479401 14 C 2.842664 2.978234 5.882735 2.440654 3.840159 15 C 3.723353 3.831108 5.624385 2.928298 5.027532 16 C 1.734083 4.173858 7.184816 2.957709 4.272337 17 C 1.716941 6.253119 9.556350 5.014533 5.939654 18 C 2.539519 6.282459 8.831704 4.117566 5.355943 19 C 8.188668 11.525887 12.374256 8.027285 9.186007 20 C 3.984497 7.575445 9.555068 4.800182 6.068955 21 C 4.696627 8.645692 10.900852 6.118313 7.059364 22 C 6.071653 9.877663 11.715078 7.006926 7.970185 23 C 6.755327 10.156852 11.316812 6.807273 8.011836 24 C 6.293534 9.271125 10.029360 5.656192 7.156421 25 C 4.977568 7.949356 9.075332 4.518705 6.132717 26 C 5.240880 2.369222 3.620487 2.355820 2.961572 27 C 6.417429 3.620973 2.346367 2.650668 3.586561 28 C 7.575778 4.072179 1.343947 4.036336 4.584166 29 C 7.801990 3.615413 2.349650 4.947077 5.053624 30 C 6.869143 2.344334 3.607736 4.795159 4.628927 31 C 5.549267 1.353449 4.062861 3.679166 3.618183 32 H 8.066206 6.860412 6.598618 4.739445 3.123443 33 H 6.731395 3.329343 4.889003 4.256080 2.134223 34 H 4.164944 4.768178 5.749194 0.974528 3.209982 35 H 2.834520 2.249453 6.202282 3.358483 4.122524 36 H 2.452790 7.156278 10.634267 6.078233 6.864980 37 H 4.417693 8.637329 11.406923 6.613879 7.305738 38 H 6.771038 10.732334 12.757156 8.027408 8.818959 39 H 7.120629 9.729023 9.893099 5.846026 7.486521 40 H 4.918565 7.346090 8.077836 3.670263 5.633993 41 H 6.582421 4.511668 2.585863 2.263386 3.717831 42 H 8.834450 4.505964 2.589251 5.990066 6.015984 43 H 7.292111 2.556655 4.508676 5.761253 5.358830 44 H 4.094435 2.295687 6.139036 3.359588 2.079094 45 H 3.531313 3.836742 6.740428 2.705681 2.048229 46 H 4.207450 4.672384 5.544379 2.582666 5.136407 47 H 3.481154 4.401147 6.593586 3.918720 5.940849 48 H 4.619324 3.528045 4.881542 3.307607 5.218793 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481093 6.442495 0.000000 9 N 9.225369 11.340995 7.628537 0.000000 10 C 1.319571 1.359510 5.769036 10.034336 0.000000 11 C 2.201634 1.320710 5.661420 11.375759 2.088905 12 C 2.435627 3.602625 3.348309 10.005581 3.475080 13 C 3.281254 4.363708 2.969713 10.016213 4.256168 14 C 4.615486 5.856800 2.477406 10.048800 5.712244 15 C 5.708837 6.853216 3.164357 10.350636 6.722708 16 C 4.748347 6.427491 1.301726 8.885639 6.007470 17 C 6.098354 8.074261 2.308077 7.753207 7.415437 18 C 5.303472 7.402552 1.381215 6.860016 6.611381 19 C 8.299039 10.466091 6.487996 1.157935 9.189793 20 C 5.692454 7.917696 2.466478 5.385866 6.926907 21 C 6.609965 8.854378 3.731787 4.830899 7.808869 22 C 7.331572 9.585808 4.877070 3.508270 8.429469 23 C 7.242209 9.464752 5.082444 2.596089 8.247788 24 C 6.414680 8.593546 4.250729 3.508513 7.415331 25 C 5.583877 7.777503 2.869313 4.832061 6.710249 26 C 3.967584 4.256067 4.434071 11.371725 4.565313 27 C 4.310270 4.309764 5.216402 11.584443 4.639172 28 C 5.374061 4.838995 6.564864 12.913082 5.452568 29 C 6.066464 5.297364 7.223491 13.976975 6.131337 30 C 5.828438 5.249854 6.683815 13.809041 6.074936 31 C 4.846289 4.746962 5.348143 12.568742 5.339806 32 H 2.099642 2.152053 6.401900 9.771697 1.080743 33 H 3.229944 2.150830 6.134034 12.303735 3.150048 34 H 3.215932 4.977433 1.977851 8.181078 4.339058 35 H 5.108564 6.101113 3.321218 10.943590 6.142776 36 H 6.974707 8.973133 3.350915 7.706352 8.280802 37 H 6.980284 9.173932 4.068991 5.637115 8.203760 38 H 8.165802 10.403296 5.836387 3.487676 9.235995 39 H 6.666209 8.740009 4.893272 3.488170 7.546138 40 H 5.160709 7.247323 2.520747 5.647835 6.257573 41 H 4.110039 4.392318 4.984842 10.808152 4.448937 42 H 7.002938 6.004026 8.298574 14.987223 6.939108 43 H 6.625227 5.927501 7.431460 14.701566 6.848186 44 H 3.264341 3.970950 4.035002 10.905941 4.128841 45 H 2.521811 4.196693 2.733864 9.136896 3.756420 46 H 5.583592 6.871984 2.968291 9.612837 6.585081 47 H 6.623974 7.853682 3.464465 10.531277 7.699988 48 H 6.029574 6.830816 4.169367 11.308659 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754946 2.547337 1.559958 0.000000 15 C 5.827340 3.914035 2.551063 1.534592 0.000000 16 C 5.435131 2.956865 2.518774 1.506667 2.483359 17 C 7.216303 4.762535 4.810549 3.914176 4.677918 18 C 6.681227 4.355769 4.268526 3.669719 4.344227 19 C 10.415534 8.933382 8.936736 8.922443 9.254742 20 C 7.408758 5.334223 5.287057 4.936517 5.475366 21 C 8.397853 6.367165 6.524104 6.143324 6.765160 22 C 9.284892 7.447060 7.593955 7.342790 7.879490 23 C 9.286172 7.636819 7.628247 7.536886 7.918254 24 C 8.403588 6.804644 6.607692 6.599924 6.859309 25 C 7.419031 5.607504 5.350719 5.237020 5.548672 26 C 3.205138 2.506591 1.523981 2.531173 3.006436 27 C 3.593375 3.568865 2.536985 3.623737 3.675331 28 C 4.221546 4.698878 3.806983 4.768852 4.683665 29 C 4.521238 5.054505 4.348133 5.121317 5.137273 30 C 4.213671 4.367952 3.843131 4.414486 4.679722 31 C 3.557991 3.090517 2.553824 3.112268 3.643420 32 H 3.132517 4.460998 5.181542 6.618917 7.568529 33 H 1.081515 2.856766 3.538037 4.810384 5.840136 34 H 4.350129 2.645677 1.931017 2.509185 3.071324 35 H 4.876531 2.762282 2.165304 1.092975 2.159885 36 H 8.138731 5.719065 5.868497 4.950110 5.679111 37 H 8.633107 6.514390 6.807137 6.304178 7.042463 38 H 10.123747 8.306736 8.554045 8.274215 8.860563 39 H 8.658642 7.269153 6.956861 7.080165 7.201964 40 H 6.865778 5.127095 4.638841 4.612717 4.771523 41 H 3.907226 3.820872 2.739720 3.875048 3.818976 42 H 5.344877 6.099532 5.431070 6.173096 6.106333 43 H 4.866546 5.044456 4.688201 5.085143 5.396912 44 H 2.735793 1.091203 2.188983 2.810383 4.234232 45 H 3.311975 1.091439 2.178578 2.765559 4.189093 46 H 6.001792 4.198308 2.769941 2.164907 1.091999 47 H 6.785686 4.710340 3.502144 2.169614 1.092011 48 H 5.788118 4.239778 2.812168 2.173160 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737103 6.608773 5.702086 0.000000 20 C 3.595725 2.535413 1.474240 4.227931 0.000000 21 C 4.715930 3.024244 2.501925 3.721202 1.401056 22 C 5.973089 4.402267 3.774164 2.455044 2.421084 23 C 6.315427 5.195690 4.263942 1.438154 2.789777 24 C 5.539931 4.939384 3.765113 2.454975 2.421166 25 C 4.155725 3.758900 2.487245 3.722103 1.400459 26 C 3.861014 6.236295 5.758704 10.319311 6.777347 27 C 4.886682 7.252458 6.585216 10.595943 7.417486 28 C 6.136732 8.537694 7.935270 11.943181 8.798837 29 C 6.574812 8.974349 8.560523 12.967553 9.573611 30 C 5.854531 8.179447 7.946959 12.750077 9.092423 31 C 4.506645 6.814084 6.585689 11.490388 7.752086 32 H 6.803342 8.041389 7.146012 9.020437 7.254938 33 H 5.688013 7.593414 7.199360 11.312063 8.078420 34 H 2.488808 4.244427 3.228601 7.126990 3.829412 35 H 2.120834 4.259164 4.328748 9.803589 5.703637 36 H 3.488710 1.079882 2.209955 6.601540 2.936631 37 H 4.818115 2.734863 2.724670 4.588558 2.160833 38 H 6.861854 5.068378 4.649395 2.673601 3.405609 39 H 6.185305 5.879632 4.636445 2.673581 3.405819 40 H 3.776331 4.027448 2.685801 4.597539 2.150717 41 H 4.924843 7.180322 6.336988 9.863342 6.983865 42 H 7.639942 10.041092 9.638628 13.992608 10.647013 43 H 6.488369 8.720211 8.631103 13.624540 9.850649 44 H 3.342802 5.069524 4.941390 9.816897 6.063097 45 H 2.571798 3.923412 3.505985 8.053177 4.429687 46 H 2.756898 4.791153 4.173995 8.553669 5.068448 47 H 2.695050 4.494739 4.395775 9.426779 5.581120 48 H 3.437681 5.711752 5.399106 10.229126 6.520886 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417289 2.791984 2.407331 1.386969 0.000000 26 C 8.038139 9.086496 9.048288 7.955128 6.740201 27 C 8.738852 9.656857 9.422241 8.215546 7.123222 28 C 10.120764 11.042736 10.790435 9.565383 8.493548 29 C 10.854694 11.875744 11.752164 10.585401 9.433425 30 C 10.305465 11.423916 11.461639 10.391023 9.153387 31 C 8.942535 10.082148 10.175560 9.153917 7.886973 32 H 8.055067 8.510737 8.220265 7.432612 6.915542 33 H 9.090175 10.064931 10.129864 9.235453 8.168747 34 H 5.154702 6.041318 5.872642 4.756485 3.573479 35 H 6.798240 8.069773 8.394588 7.545736 6.169676 36 H 2.924844 4.245398 5.261206 5.280056 4.283730 37 H 1.084662 2.135826 3.386934 3.876085 3.403845 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150506 40 H 3.397723 3.875755 3.392106 2.145308 1.083807 41 H 8.326465 9.129800 8.761519 7.499753 6.508690 42 H 11.933986 12.945433 12.795724 11.609584 10.477841 43 H 11.013532 12.184040 12.307455 11.285957 10.016299 44 H 7.009700 8.170502 8.489885 7.733025 6.498146 45 H 5.364995 6.456319 6.741816 6.029390 4.846912 46 H 6.425250 7.410902 7.280162 6.125092 4.893710 47 H 6.780481 7.934136 8.075800 7.110637 5.798388 48 H 7.825591 8.926416 8.915779 7.805204 6.523393 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532925 5.462882 6.244182 7.014365 7.069410 33 H 3.045282 3.540244 3.908268 3.884770 3.429497 34 H 3.199720 3.616825 5.002709 5.884060 5.638949 35 H 2.743043 4.022250 4.969787 5.021804 4.066063 36 H 7.287351 8.326451 9.605247 10.008532 9.167158 37 H 8.326551 9.166068 10.530055 11.147906 10.474956 38 H 10.060439 10.675814 12.061933 12.863556 12.365118 39 H 8.191689 8.269865 9.571549 10.685984 10.631897 40 H 5.930706 6.197918 7.548701 8.540502 8.353539 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907504 3.405941 2.145306 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746693 3.990773 4.917904 4.969566 4.035300 45 H 3.457258 4.471178 5.688349 6.113849 5.417634 46 H 3.347396 3.694098 4.800140 5.516435 5.289830 47 H 4.007583 4.730947 5.656625 5.990084 5.435402 48 H 2.667845 3.178195 3.938670 4.280929 3.910828 31 32 33 34 35 31 C 0.000000 32 H 6.375632 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434366 4.967837 4.926374 0.000000 35 H 2.796750 7.125195 4.719854 3.514820 0.000000 36 H 7.805880 8.862586 8.517747 5.285132 5.201972 37 H 9.093443 8.519970 9.255101 5.683725 6.805533 38 H 11.009732 9.279301 10.905163 7.065363 8.938867 39 H 9.467473 7.468022 9.521515 5.037132 8.088467 40 H 7.143425 6.521353 7.581953 2.782754 5.628305 41 H 3.371846 5.124618 4.129543 3.185812 4.516365 42 H 3.388286 7.772666 4.646785 6.937082 6.028552 43 H 2.134558 7.862605 3.941954 6.556738 4.534209 44 H 2.799896 5.165127 2.693942 3.631334 2.579783 45 H 4.099207 4.604738 3.798467 2.526336 3.094643 46 H 4.288394 7.320191 6.177634 2.623559 3.062939 47 H 4.442007 8.546103 6.759284 3.893360 2.514765 48 H 3.111589 7.776569 5.647258 3.725130 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304643 0.000000 38 H 4.709101 2.464154 0.000000 39 H 6.294472 4.960165 4.302348 0.000000 40 H 4.753767 4.298222 4.959741 2.479163 0.000000 41 H 8.257094 8.866354 10.171736 7.449354 5.535870 42 H 11.070744 12.230990 13.937590 11.671151 9.565588 43 H 9.656040 11.097328 13.092031 11.581077 9.260743 44 H 5.955515 7.009177 8.973098 8.261446 6.070479 45 H 4.829101 5.474831 7.277752 6.601140 4.538494 46 H 5.804364 6.860899 8.438107 6.353210 4.009097 47 H 5.388532 6.968787 8.867408 7.527388 5.132937 48 H 6.710721 8.105404 9.918117 8.070683 5.680562 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485113 5.966887 4.506969 0.000000 45 H 4.552395 7.169276 6.066828 1.778051 0.000000 46 H 3.522583 6.479422 6.126627 4.755400 4.377768 47 H 4.895915 6.910544 6.020048 4.915168 4.848631 48 H 3.518310 5.183456 4.621835 4.442190 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722477 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901656448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 0.000031 -0.000037 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000002868 -0.000001280 2 9 -0.000000828 -0.000001437 -0.000000225 3 9 0.000001205 0.000002818 0.000000770 4 8 0.000000289 0.000000605 0.000000101 5 7 -0.000000943 0.000000806 0.000000551 6 7 -0.000002301 0.000001028 0.000001091 7 7 -0.000002742 0.000002267 0.000001400 8 7 0.000000321 -0.000000932 -0.000000342 9 7 0.000001314 0.000001302 0.000000209 10 6 -0.000003152 0.000002267 0.000001865 11 6 -0.000002465 0.000001528 0.000001468 12 6 -0.000002251 -0.000000526 0.000000543 13 6 0.000000130 0.000000524 -0.000000437 14 6 0.000000065 -0.000001704 -0.000000757 15 6 0.000002260 -0.000000575 -0.000000789 16 6 0.000000911 -0.000001368 -0.000000925 17 6 0.000000321 -0.000002678 -0.000001247 18 6 0.000000592 -0.000001576 -0.000000454 19 6 0.000001344 0.000000567 0.000000207 20 6 0.000000848 -0.000000984 -0.000000832 21 6 0.000000248 -0.000001400 -0.000000848 22 6 0.000000500 -0.000000981 -0.000000380 23 6 0.000000753 0.000000389 -0.000000511 24 6 0.000001662 0.000000598 0.000000316 25 6 0.000000496 0.000000496 -0.000000181 26 6 -0.000000337 0.000000361 0.000000520 27 6 0.000000544 0.000001583 0.000000223 28 6 0.000000360 0.000001770 0.000001055 29 6 0.000000049 0.000001144 0.000000402 30 6 -0.000000395 0.000000137 -0.000000006 31 6 -0.000000482 -0.000000413 0.000000487 32 1 -0.000002845 0.000002950 0.000001870 33 1 -0.000002589 0.000000604 0.000000988 34 1 0.000000555 0.000000621 0.000000221 35 1 0.000000076 -0.000001668 -0.000000794 36 1 -0.000000011 -0.000003218 -0.000001396 37 1 -0.000000294 -0.000002322 -0.000000885 38 1 0.000000103 -0.000001305 -0.000000584 39 1 0.000001763 0.000001627 0.000000168 40 1 0.000001514 0.000000606 -0.000000172 41 1 0.000000902 0.000001979 0.000000507 42 1 0.000000065 0.000001497 0.000000579 43 1 -0.000000748 -0.000000470 -0.000000019 44 1 -0.000001752 -0.000000763 0.000000074 45 1 -0.000001243 -0.000000490 0.000000151 46 1 0.000002140 -0.000000238 -0.000000729 47 1 0.000002145 -0.000001634 -0.000001278 48 1 0.000001903 -0.000000524 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000140 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 27 72 DE= 5.68D-11 DEPred=-8.61D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00257 0.00311 0.00373 0.00590 Eigenvalues --- 0.00735 0.00937 0.01018 0.01373 0.01649 Eigenvalues --- 0.01757 0.01806 0.01919 0.02030 0.02102 Eigenvalues --- 0.02148 0.02155 0.02184 0.02197 0.02200 Eigenvalues --- 0.02209 0.02213 0.02222 0.02234 0.02247 Eigenvalues --- 0.02251 0.02266 0.02270 0.02298 0.02395 Eigenvalues --- 0.02492 0.02787 0.03154 0.03820 0.04542 Eigenvalues --- 0.04940 0.04987 0.05188 0.05429 0.05570 Eigenvalues --- 0.05661 0.05917 0.06742 0.06824 0.07075 Eigenvalues --- 0.07660 0.08506 0.08733 0.09433 0.12678 Eigenvalues --- 0.14348 0.15531 0.15577 0.15946 0.15970 Eigenvalues --- 0.15986 0.15992 0.15999 0.16003 0.16007 Eigenvalues --- 0.16013 0.16028 0.16258 0.17189 0.18022 Eigenvalues --- 0.19007 0.19846 0.21416 0.21930 0.22019 Eigenvalues --- 0.22428 0.22942 0.23060 0.23592 0.23810 Eigenvalues --- 0.24201 0.24594 0.24751 0.24880 0.24942 Eigenvalues --- 0.25145 0.25169 0.25899 0.26507 0.26757 Eigenvalues --- 0.27773 0.29415 0.30273 0.30530 0.31020 Eigenvalues --- 0.33283 0.33782 0.34436 0.34565 0.34615 Eigenvalues --- 0.34678 0.34715 0.34954 0.35375 0.35466 Eigenvalues --- 0.35493 0.35511 0.35544 0.35576 0.35616 Eigenvalues --- 0.35711 0.35965 0.36188 0.36299 0.37060 Eigenvalues --- 0.39127 0.39328 0.39814 0.42123 0.42555 Eigenvalues --- 0.43013 0.44050 0.45650 0.45833 0.46271 Eigenvalues --- 0.46823 0.47076 0.47176 0.47364 0.47512 Eigenvalues --- 0.48062 0.49451 0.49783 0.50592 0.52295 Eigenvalues --- 0.52903 0.53518 0.54201 0.56285 0.60022 Eigenvalues --- 0.64699 0.68812 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.20575295D-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: 0.70539 0.29461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 0.00000 -0.00000 0.00000 -0.00000 1.86855 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.333076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963010 7.947858 6.665243 2 9 0 -2.011091 10.803282 2.889607 3 9 0 2.350939 9.528680 -0.056986 4 8 0 1.107018 8.410718 4.442782 5 7 0 1.133980 11.171139 5.057320 6 7 0 2.182965 10.901998 5.860210 7 7 0 2.700883 12.556645 4.412172 8 7 0 -0.483136 7.355953 6.490741 9 7 0 3.712753 4.224433 12.038957 10 6 0 3.095324 11.756963 5.438425 11 6 0 1.461337 12.153714 4.198991 12 6 0 -0.086791 10.393109 5.138050 13 6 0 -0.044954 9.172890 4.182942 14 6 0 -1.330280 8.308143 4.366305 15 6 0 -1.303719 7.079558 3.447152 16 6 0 -1.463336 7.861031 5.798937 17 6 0 -2.194659 7.256167 8.036041 18 6 0 -0.876015 7.013170 7.769765 19 6 0 2.938080 4.697795 11.320192 20 6 0 0.107447 6.424294 8.696810 21 6 0 -0.143004 6.371715 10.074296 22 6 0 0.779595 5.803398 10.938317 23 6 0 1.975740 5.285371 10.427474 24 6 0 2.242366 5.339962 9.055129 25 6 0 1.310124 5.907370 8.199175 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175574 9.352828 1.966137 28 6 0 1.266267 9.841959 0.672079 29 6 0 0.287215 10.640504 0.103479 30 6 0 -0.829295 10.957337 0.870813 31 6 0 -0.919827 10.467431 2.162852 32 1 0 4.075930 11.809915 5.889660 33 1 0 0.773215 12.537880 3.458329 34 1 0 0.973109 7.974707 5.303984 35 1 0 -2.195470 8.928502 4.118929 36 1 0 -2.751157 7.051766 8.938634 37 1 0 -1.057090 6.792210 10.479417 38 1 0 0.584375 5.765829 12.003944 39 1 0 3.171318 4.937201 8.667585 40 1 0 1.505744 5.947126 7.133910 41 1 0 1.965758 8.735914 2.374030 42 1 0 0.400657 11.001974 -0.911406 43 1 0 -1.628463 11.578180 0.483444 44 1 0 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6.253119 9.556352 5.014535 5.939665 18 C 2.539520 6.282459 8.831707 4.117568 5.355945 19 C 8.188670 11.525885 12.374263 8.027288 9.185996 20 C 3.984497 7.575443 9.555073 4.800184 6.068953 21 C 4.696626 8.645708 10.900874 6.118335 7.059405 22 C 6.071653 9.877677 11.715100 7.006947 7.970217 23 C 6.755329 10.156850 11.316818 6.807276 8.011827 24 C 6.293537 9.271106 10.029347 5.656174 7.156369 25 C 4.977571 7.949335 9.075317 4.518682 6.132662 26 C 5.240882 2.369221 3.620487 2.355820 2.961572 27 C 6.417430 3.620973 2.346366 2.650669 3.586557 28 C 7.575778 4.072179 1.343947 4.036337 4.584163 29 C 7.801990 3.615414 2.349650 4.947077 5.053625 30 C 6.869142 2.344334 3.607736 4.795158 4.628931 31 C 5.549267 1.353449 4.062862 3.679165 3.618187 32 H 8.066207 6.860426 6.598653 4.739455 3.123442 33 H 6.731417 3.329359 4.888961 4.256059 2.134223 34 H 4.164946 4.768175 5.749196 0.974528 3.209968 35 H 2.834518 2.249451 6.202283 3.358483 4.122528 36 H 2.452788 7.156277 10.634269 6.078235 6.864993 37 H 4.417690 8.637363 11.406960 6.613916 7.305816 38 H 6.771036 10.732358 12.757188 8.027438 8.819015 39 H 7.120632 9.728992 9.893070 5.845991 7.486436 40 H 4.918571 7.346052 8.077801 3.670209 5.633893 41 H 6.582423 4.511668 2.585862 2.263388 3.717825 42 H 8.834449 4.505964 2.589252 5.990066 6.015985 43 H 7.292112 2.556657 4.508675 5.761253 5.358836 44 H 4.094458 2.295684 6.139027 3.359588 2.079095 45 H 3.531326 3.836737 6.740427 2.705684 2.048228 46 H 4.207440 4.672381 5.544384 2.582668 5.136406 47 H 3.481144 4.401138 6.593584 3.918719 5.940848 48 H 4.619318 3.528039 4.881539 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442486 0.000000 9 N 9.225348 11.340965 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034304 0.000000 11 C 2.201634 1.320710 5.661414 11.375740 2.088905 12 C 2.435626 3.602626 3.348310 10.005579 3.475080 13 C 3.281260 4.363710 2.969714 10.016215 4.256174 14 C 4.615487 5.856803 2.477407 10.048804 5.712247 15 C 5.708841 6.853217 3.164362 10.350645 6.722713 16 C 4.748341 6.427490 1.301726 8.885641 6.007465 17 C 6.098353 8.074269 2.308077 7.753211 7.415436 18 C 5.303465 7.402550 1.381215 6.860018 6.611373 19 C 8.299020 10.466065 6.487998 1.157935 9.189764 20 C 5.692443 7.917686 2.466478 5.385868 6.926893 21 C 6.610001 8.854417 3.731792 4.830899 7.808903 22 C 7.331599 9.585837 4.877074 3.508270 8.429494 23 C 7.242192 9.464730 5.082445 2.596090 8.247763 24 C 6.414615 8.593474 4.250725 3.508515 7.415254 25 C 5.583809 7.777433 2.869306 4.832063 6.710173 26 C 3.967597 4.256075 4.434072 11.371727 4.565329 27 C 4.310286 4.309767 5.216404 11.584447 4.639190 28 C 5.374078 4.839002 6.564866 12.913087 5.452590 29 C 6.066482 5.297379 7.223492 13.976978 6.131362 30 C 5.828453 5.249874 6.683815 13.809042 6.074958 31 C 4.846300 4.746978 5.348142 12.568742 5.339823 32 H 2.099642 2.152052 6.401887 9.771658 1.080743 33 H 3.229944 2.150831 6.134029 12.303718 3.150048 34 H 3.215924 4.977418 1.977852 8.181080 4.339047 35 H 5.108565 6.101122 3.321218 10.943592 6.142782 36 H 6.974707 8.973143 3.350915 7.706358 8.280803 37 H 6.980357 9.174014 4.069001 5.637113 8.203836 38 H 8.165855 10.403355 5.836393 3.487675 9.236049 39 H 6.666108 8.739895 4.893265 3.488172 7.546019 40 H 5.160591 7.247203 2.520734 5.647836 6.257447 41 H 4.110055 4.392313 4.984846 10.808158 4.448952 42 H 7.002957 6.004043 8.298575 14.987226 6.939135 43 H 6.625241 5.927524 7.431460 14.701567 6.848209 44 H 3.264337 3.970951 4.035008 10.905943 4.128838 45 H 2.521803 4.196690 2.733865 9.136897 3.756413 46 H 5.583599 6.871984 2.968297 9.612847 6.585088 47 H 6.623977 7.853684 3.464474 10.531293 7.699992 48 H 6.029577 6.830815 4.169370 11.308667 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754948 2.547339 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534591 0.000000 16 C 5.435132 2.956867 2.518774 1.506667 2.483359 17 C 7.216316 4.762548 4.810554 3.914175 4.677913 18 C 6.681230 4.355776 4.268530 3.669721 4.344229 19 C 10.415518 8.933382 8.936739 8.922446 9.254751 20 C 7.408755 5.334228 5.287060 4.936519 5.475370 21 C 8.397894 6.367204 6.524127 6.143332 6.765156 22 C 9.284924 7.447092 7.593975 7.342797 7.879489 23 C 9.286159 7.636820 7.628249 7.536888 7.918261 24 C 8.403529 6.804614 6.607675 6.599921 6.859324 25 C 7.418973 5.607469 5.350699 5.237016 5.548687 26 C 3.205137 2.506589 1.523979 2.531173 3.006433 27 C 3.593363 3.568862 2.536984 3.623738 3.675331 28 C 4.221536 4.698875 3.806982 4.768852 4.683664 29 C 4.521237 5.054502 4.348131 5.121316 5.137271 30 C 4.213678 4.367949 3.843129 4.414485 4.679719 31 C 3.557999 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181551 6.618921 7.568536 33 H 1.081515 2.856767 3.538025 4.810383 5.840125 34 H 4.350112 2.645673 1.931017 2.509187 3.071329 35 H 4.876540 2.762283 2.165305 1.092975 2.159884 36 H 8.138747 5.719079 5.868502 4.950108 5.679105 37 H 8.633189 6.514458 6.807177 6.304191 7.042454 38 H 10.123805 8.306785 8.554075 8.274225 8.860558 39 H 8.658546 7.269100 6.956830 7.080158 7.201984 40 H 6.865673 5.127025 4.638796 4.612707 4.771548 41 H 3.907209 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099528 5.431068 6.173095 6.106331 43 H 4.866558 5.044453 4.688199 5.085142 5.396909 44 H 2.735796 1.091203 2.188984 2.810391 4.234236 45 H 3.311975 1.091438 2.178579 2.765560 4.189094 46 H 6.001788 4.198310 2.769943 2.164907 1.091999 47 H 6.785684 4.710340 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155721 3.758905 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758706 10.319313 6.777350 27 C 4.886682 7.252461 6.585219 10.595947 7.417490 28 C 6.136731 8.537696 7.935273 11.943186 8.798841 29 C 6.574811 8.974350 8.560525 12.967556 9.573613 30 C 5.854530 8.179447 7.946960 12.750078 9.092425 31 C 4.506643 6.814085 6.585690 11.490388 7.752087 32 H 6.803336 8.041384 7.146000 9.020401 7.254919 33 H 5.688016 7.593432 7.199365 11.312049 8.078419 34 H 2.488808 4.244430 3.228604 7.126992 3.829415 35 H 2.120834 4.259162 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185301 5.879639 4.636445 2.673582 3.405819 40 H 3.776324 4.027457 2.685802 4.597540 2.150716 41 H 4.924845 7.180326 6.336992 9.863348 6.983871 42 H 7.639941 10.041093 9.638630 13.992612 10.647016 43 H 6.488368 8.720212 8.631105 13.624541 9.850650 44 H 3.342812 5.069545 4.941404 9.816901 6.063107 45 H 2.571801 3.923426 3.505995 8.053179 4.429694 46 H 2.756897 4.791145 4.173995 8.553678 5.068451 47 H 2.695052 4.494734 4.395779 9.426794 5.581127 48 H 3.437681 5.711748 5.399107 10.229133 6.520888 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086515 9.048290 7.955112 6.740182 27 C 8.738874 9.656877 9.422245 8.215531 7.123205 28 C 10.120786 11.042756 10.790439 9.565368 8.493532 29 C 10.854714 11.875763 11.752167 10.585386 9.433408 30 C 10.305485 11.423934 11.461640 10.391007 9.153369 31 C 8.942555 10.082164 10.175561 9.153900 7.886953 32 H 8.055098 8.510759 8.220233 7.432526 6.915460 33 H 9.090218 10.064965 10.129854 9.235399 8.168694 34 H 5.154722 6.041336 5.872644 4.756468 3.573457 35 H 6.798247 8.069780 8.394589 7.545732 6.169670 36 H 2.924834 4.245393 5.261212 5.280067 4.283742 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326488 9.129822 8.761525 7.499739 6.508674 42 H 11.934006 12.945453 12.795728 11.609569 10.477825 43 H 11.013551 12.184057 12.307456 11.285941 10.016281 44 H 7.009744 8.170537 8.489891 7.733001 6.498119 45 H 5.365038 6.456354 6.741819 6.029361 4.846877 46 H 6.425244 7.410900 7.280169 6.125110 4.893728 47 H 6.780473 7.934131 8.075813 7.110666 5.798418 48 H 7.825589 8.926415 8.915785 7.805214 6.523403 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462908 6.244214 7.014397 7.069438 33 H 3.045264 3.540209 3.908232 3.884746 3.429489 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287353 8.326453 9.605248 10.008532 9.167157 37 H 8.326589 9.166106 10.530092 11.147942 10.474992 38 H 10.060467 10.675844 12.061964 12.863585 12.365146 39 H 8.191657 8.269834 9.571519 10.685954 10.631867 40 H 5.930665 6.197878 7.548664 8.540466 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347397 3.694102 4.800143 5.516437 5.289831 47 H 4.007579 4.730946 5.656622 5.990078 5.435395 48 H 2.667838 3.178191 3.938665 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971769 4.165241 0.000000 34 H 4.434365 4.967830 4.926352 0.000000 35 H 2.796749 7.125201 4.719862 3.514822 0.000000 36 H 7.805880 8.862581 8.517769 5.285135 5.201969 37 H 9.093478 8.520043 9.255184 5.683759 6.805546 38 H 11.009759 9.279353 10.905222 7.065389 8.938876 39 H 9.467442 7.467890 9.521426 5.037100 8.088458 40 H 7.143386 6.521220 7.581856 2.782699 5.628294 41 H 3.371846 5.124643 4.129504 3.185816 4.516368 42 H 3.388286 7.772702 4.646761 6.937083 6.028552 43 H 2.134559 7.862632 3.941957 6.556737 4.534208 44 H 2.799889 5.165122 2.693949 3.631333 2.579791 45 H 4.099203 4.604729 3.798470 2.526334 3.094642 46 H 4.288394 7.320202 6.177620 2.623569 3.062939 47 H 4.442000 8.546109 6.759276 3.893369 2.514762 48 H 3.111583 7.776578 5.647240 3.725133 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709091 2.464153 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753784 4.298221 4.959740 2.479162 0.000000 41 H 8.257098 8.866392 10.171768 7.449324 5.535830 42 H 11.070744 12.231026 13.937620 11.671122 9.565554 43 H 9.656040 11.097363 13.092059 11.581047 9.260709 44 H 5.955537 7.009250 8.973151 8.261400 6.070421 45 H 4.829116 5.474906 7.277805 6.601088 4.538423 46 H 5.804356 6.860887 8.438100 6.353235 4.009129 47 H 5.388525 6.968764 8.867395 7.527429 5.132987 48 H 6.710715 8.105398 9.918114 8.070697 5.680579 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522589 6.479424 6.126627 4.755406 4.377773 47 H 4.895916 6.910538 6.020040 4.915173 4.848634 48 H 3.518307 5.183451 4.621830 4.442189 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902197281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000035 -0.000009 0.000014 Rot= 1.000000 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1481. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000002920 -0.000001218 2 9 -0.000000978 -0.000001324 -0.000000268 3 9 0.000001038 0.000002853 0.000000884 4 8 0.000000532 0.000000807 0.000000169 5 7 -0.000001919 0.000000866 0.000000786 6 7 -0.000001988 0.000001294 0.000001213 7 7 -0.000002988 0.000002187 0.000001719 8 7 0.000000546 -0.000000839 -0.000000487 9 7 0.000001272 0.000001255 0.000000164 10 6 -0.000002612 0.000002222 0.000001592 11 6 -0.000002492 0.000001190 0.000001170 12 6 -0.000001515 -0.000000329 0.000000294 13 6 -0.000000161 -0.000000028 0.000000087 14 6 0.000000567 -0.000001039 -0.000000591 15 6 0.000001799 -0.000000880 -0.000000861 16 6 0.000000454 -0.000001604 -0.000000781 17 6 0.000000195 -0.000002646 -0.000001158 18 6 0.000000402 -0.000001512 -0.000000679 19 6 0.000001167 0.000000789 -0.000000005 20 6 0.000000612 -0.000000882 -0.000000561 21 6 0.000000207 -0.000001456 -0.000000612 22 6 0.000000362 -0.000000837 -0.000000465 23 6 0.000000948 0.000000220 -0.000000205 24 6 0.000001367 0.000000722 -0.000000081 25 6 0.000001265 0.000000172 -0.000000240 26 6 -0.000000038 0.000000369 0.000000202 27 6 0.000000583 0.000001419 0.000000407 28 6 0.000000454 0.000001860 0.000000614 29 6 0.000000085 0.000001163 0.000000455 30 6 -0.000000395 0.000000085 0.000000153 31 6 -0.000000575 -0.000000214 -0.000000046 32 1 -0.000002784 0.000002916 0.000001975 33 1 -0.000002548 0.000000806 0.000001071 34 1 0.000000460 0.000000579 0.000000097 35 1 0.000000112 -0.000001709 -0.000000743 36 1 0.000000035 -0.000003247 -0.000001362 37 1 -0.000000253 -0.000002248 -0.000000839 38 1 0.000000056 -0.000001254 -0.000000530 39 1 0.000001826 0.000001562 0.000000133 40 1 0.000001536 0.000000547 -0.000000187 41 1 0.000000853 0.000001998 0.000000594 42 1 0.000000106 0.000001475 0.000000600 43 1 -0.000000806 -0.000000476 0.000000044 44 1 -0.000001858 -0.000000909 0.000000157 45 1 -0.000001449 -0.000000557 0.000000166 46 1 0.000002254 -0.000000203 -0.000000703 47 1 0.000002271 -0.000001624 -0.000001308 48 1 0.000001930 -0.000000623 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000032 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 27 73 DE= -7.05D-11 DEPred=-4.33D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00256 0.00277 0.00379 0.00584 Eigenvalues --- 0.00732 0.00951 0.01009 0.01353 0.01651 Eigenvalues --- 0.01756 0.01807 0.01918 0.02029 0.02102 Eigenvalues --- 0.02148 0.02155 0.02182 0.02197 0.02199 Eigenvalues --- 0.02209 0.02213 0.02223 0.02234 0.02245 Eigenvalues --- 0.02251 0.02266 0.02270 0.02296 0.02404 Eigenvalues --- 0.02493 0.02777 0.03139 0.03852 0.04543 Eigenvalues --- 0.04939 0.04986 0.05179 0.05443 0.05566 Eigenvalues --- 0.05664 0.05913 0.06739 0.06979 0.07480 Eigenvalues --- 0.07655 0.08508 0.08732 0.09409 0.12736 Eigenvalues --- 0.14251 0.15534 0.15569 0.15943 0.15978 Eigenvalues --- 0.15989 0.15994 0.15999 0.16002 0.16008 Eigenvalues --- 0.16018 0.16038 0.16240 0.17183 0.17970 Eigenvalues --- 0.19061 0.20068 0.21496 0.21984 0.22017 Eigenvalues --- 0.22484 0.22951 0.23071 0.23592 0.23861 Eigenvalues --- 0.24156 0.24606 0.24755 0.24892 0.24939 Eigenvalues --- 0.25147 0.25192 0.25911 0.26486 0.26869 Eigenvalues --- 0.27848 0.29435 0.30297 0.30522 0.31045 Eigenvalues --- 0.33314 0.33867 0.34409 0.34565 0.34587 Eigenvalues --- 0.34688 0.34725 0.34957 0.35398 0.35492 Eigenvalues --- 0.35505 0.35509 0.35547 0.35592 0.35611 Eigenvalues --- 0.35709 0.35966 0.36188 0.36472 0.37433 Eigenvalues --- 0.39083 0.39375 0.39868 0.42114 0.42558 Eigenvalues --- 0.43006 0.44091 0.45697 0.45849 0.46263 Eigenvalues --- 0.46925 0.46990 0.47184 0.47414 0.47522 Eigenvalues --- 0.48070 0.49420 0.49985 0.51052 0.52151 Eigenvalues --- 0.52852 0.53518 0.54207 0.56180 0.60004 Eigenvalues --- 0.64630 0.68449 1.30209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.56450457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42655228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 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0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.677066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963016 7.947835 6.665232 2 9 0 -2.011086 10.803287 2.889616 3 9 0 2.350936 9.528690 -0.056989 4 8 0 1.107017 8.410704 4.442774 5 7 0 1.133987 11.171127 5.057321 6 7 0 2.182980 10.901977 5.860197 7 7 0 2.700881 12.556645 4.412176 8 7 0 -0.483137 7.355950 6.490739 9 7 0 3.712757 4.224463 12.038971 10 6 0 3.095334 11.756949 5.438413 11 6 0 1.461333 12.153715 4.199002 12 6 0 -0.086783 10.393096 5.138054 13 6 0 -0.044952 9.172882 4.182940 14 6 0 -1.330281 8.308140 4.366302 15 6 0 -1.303728 7.079558 3.447142 16 6 0 -1.463338 7.861022 5.798932 17 6 0 -2.194665 7.256148 8.036032 18 6 0 -0.876017 7.013161 7.769760 19 6 0 2.938082 4.697819 11.320202 20 6 0 0.107446 6.424293 8.696809 21 6 0 -0.143005 6.371725 10.074296 22 6 0 0.779596 5.803415 10.938321 23 6 0 1.975741 5.285386 10.427481 24 6 0 2.242365 5.339966 9.055135 25 6 0 1.310123 5.907367 8.199177 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175573 9.352829 1.966134 28 6 0 1.266265 9.841967 0.672079 29 6 0 0.287216 10.640518 0.103485 30 6 0 -0.829293 10.957350 0.870821 31 6 0 -0.919825 10.467436 2.162858 32 1 0 4.075944 11.809896 5.889639 33 1 0 0.773203 12.537891 3.458353 34 1 0 0.973110 7.974697 5.303978 35 1 0 -2.195469 8.928503 4.118930 36 1 0 -2.751164 7.051740 8.938623 37 1 0 -1.057090 6.792223 10.479415 38 1 0 0.584378 5.765856 12.003948 39 1 0 3.171318 4.937203 8.667593 40 1 0 1.505742 5.947114 7.133912 41 1 0 1.965755 8.735910 2.374023 42 1 0 0.400658 11.001994 -0.911399 43 1 0 -1.628459 11.578198 0.483457 44 1 0 -0.935174 11.038183 4.903917 45 1 0 -0.171148 10.053146 6.171763 46 1 0 -0.415883 6.478990 3.655732 47 1 0 -2.191669 6.465495 3.611387 48 1 0 -1.283262 7.386183 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455312 3.837413 5.507698 2.828132 0.000000 6 N 5.988014 5.140456 6.076777 3.061572 1.348124 7 N 7.641801 5.253103 5.409660 4.441865 2.188842 8 N 2.555499 5.214101 7.458251 2.799153 4.384673 9 N 9.343795 12.639383 13.277863 9.056308 10.180847 10 C 7.260719 5.786309 5.976514 4.017718 2.082138 11 C 6.583812 3.949157 5.078938 3.767638 1.345119 12 C 4.072381 2.987754 5.803288 2.416289 1.449873 13 C 4.022140 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840159 15 C 3.723338 3.831102 5.624389 2.928296 5.027531 16 C 1.734084 4.173855 7.184818 2.957708 4.272339 17 C 1.716941 6.253118 9.556355 5.014539 5.939672 18 C 2.539520 6.282455 8.831711 4.117571 5.355943 19 C 8.188670 11.525875 12.374270 8.027288 9.185977 20 C 3.984497 7.575437 9.555078 4.800186 6.068945 21 C 4.696626 8.645698 10.900876 6.118335 7.059391 22 C 6.071653 9.877665 11.715102 7.006946 7.970200 23 C 6.755329 10.156841 11.316824 6.807277 8.011811 24 C 6.293537 9.271103 10.029357 5.656176 7.156358 25 C 4.977571 7.949334 9.075327 4.518685 6.132655 26 C 5.240885 2.369222 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584159 29 C 7.801992 3.615414 2.349650 4.947077 5.053619 30 C 6.869145 2.344334 3.607736 4.795158 4.628925 31 C 5.549270 1.353449 4.062862 3.679165 3.618183 32 H 8.066227 6.860419 6.598632 4.739457 3.123442 33 H 6.731420 3.329352 4.888984 4.256076 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209967 35 H 2.834518 2.249450 6.202284 3.358483 4.122526 36 H 2.452789 7.156277 10.634272 6.078240 6.865002 37 H 4.417690 8.637348 11.406959 6.613915 7.305801 38 H 6.771036 10.732344 12.757189 8.027436 8.818994 39 H 7.120632 9.728991 9.893084 5.845994 7.486427 40 H 4.918571 7.346056 8.077815 3.670215 5.633892 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834451 4.505964 2.589252 5.990066 6.015978 43 H 7.292114 2.556656 4.508675 5.761253 5.358829 44 H 4.094463 2.295685 6.139029 3.359589 2.079094 45 H 3.531342 3.836740 6.740424 2.705683 2.048228 46 H 4.207432 4.672382 5.544390 2.582669 5.136410 47 H 3.481131 4.401136 6.593588 3.918720 5.940849 48 H 4.619311 3.528039 4.881542 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442485 0.000000 9 N 9.225327 11.340950 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034288 0.000000 11 C 2.201634 1.320710 5.661411 11.375723 2.088905 12 C 2.435627 3.602626 3.348300 10.005559 3.475080 13 C 3.281256 4.363714 2.969711 10.016210 4.256174 14 C 4.615487 5.856805 2.477409 10.048806 5.712248 15 C 5.708839 6.853223 3.164371 10.350662 6.722714 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098369 8.074278 2.308077 7.753210 7.415452 18 C 5.303470 7.402553 1.381215 6.860018 6.611379 19 C 8.299001 10.466052 6.487998 1.157935 9.189750 20 C 5.692439 7.917684 2.466479 5.385867 6.926892 21 C 6.609994 8.854406 3.731791 4.830899 7.808898 22 C 7.331587 9.585823 4.877073 3.508269 8.429483 23 C 7.242177 9.464720 5.082445 2.596090 8.247752 24 C 6.414602 8.593472 4.250727 3.508515 7.415248 25 C 5.583802 7.777434 2.869309 4.832063 6.710172 26 C 3.967588 4.256076 4.434071 11.371725 4.565322 27 C 4.310273 4.309771 5.216406 11.584450 4.639181 28 C 5.374062 4.839000 6.564868 12.913090 5.452576 29 C 6.066466 5.297372 7.223493 13.976978 6.131346 30 C 5.828441 5.249864 6.683815 13.809039 6.074945 31 C 4.846292 4.746972 5.348140 12.568737 5.339814 32 H 2.099642 2.152052 6.401888 9.771642 1.080743 33 H 3.229944 2.150831 6.134025 12.303701 3.150048 34 H 3.215919 4.977424 1.977854 8.181079 4.339048 35 H 5.108564 6.101119 3.321217 10.943591 6.142780 36 H 6.974727 8.973154 3.350915 7.706357 8.280821 37 H 6.980352 9.174001 4.068998 5.637113 8.203830 38 H 8.165841 10.403336 5.836391 3.487674 9.236036 39 H 6.666094 8.739895 4.893268 3.488172 7.546013 40 H 5.160588 7.247213 2.520739 5.647836 6.257452 41 H 4.110041 4.392322 4.984849 10.808164 4.448946 42 H 7.002941 6.004033 8.298576 14.987228 6.939117 43 H 6.625231 5.927511 7.431459 14.701562 6.848195 44 H 3.264339 3.970948 4.034995 10.905918 4.128838 45 H 2.521806 4.196689 2.733852 9.136870 3.756414 46 H 5.583598 6.871995 2.968307 9.612869 6.585093 47 H 6.623977 7.853688 3.464485 10.531317 7.699994 48 H 6.029572 6.830818 4.169377 11.308684 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956867 2.518774 1.506667 2.483359 17 C 7.216321 4.762550 4.810556 3.914175 4.677911 18 C 6.681229 4.355770 4.268530 3.669722 4.344234 19 C 10.415502 8.933362 8.936733 8.922448 9.254767 20 C 7.408748 5.334216 5.287058 4.936520 5.475380 21 C 8.397880 6.367187 6.524122 6.143331 6.765165 22 C 9.284907 7.447072 7.593968 7.342797 7.879501 23 C 9.286146 7.636802 7.628245 7.536890 7.918276 24 C 8.403524 6.804600 6.607674 6.599926 6.859340 25 C 7.418971 5.607459 5.350699 5.237020 5.548701 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593372 3.568862 2.536984 3.623739 3.675333 28 C 4.221542 4.698874 3.806982 4.768853 4.683667 29 C 4.521236 5.054501 4.348131 5.121318 5.137274 30 C 4.213673 4.367949 3.843129 4.414486 4.679720 31 C 3.557996 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618922 7.568537 33 H 1.081515 2.856767 3.538035 4.810386 5.840134 34 H 4.350118 2.645669 1.931017 2.509190 3.071335 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138752 5.719083 5.868504 4.950108 5.679102 37 H 8.633171 6.514439 6.807169 6.304188 7.042460 38 H 10.123783 8.306763 8.554067 8.274223 8.860569 39 H 8.658545 7.269088 6.956830 7.080163 7.202001 40 H 6.865680 5.127021 4.638800 4.612714 4.771563 41 H 3.907222 3.820870 2.739721 3.875051 3.818980 42 H 5.344875 6.099527 5.431068 6.173097 6.106334 43 H 4.866550 5.044453 4.688199 5.085142 5.396910 44 H 2.735792 1.091203 2.188984 2.810387 4.234233 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001799 4.198311 2.769945 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024241 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319311 6.777349 27 C 4.886683 7.252463 6.585222 10.595950 7.417493 28 C 6.136733 8.537698 7.935275 11.943189 8.798843 29 C 6.574812 8.974352 8.560526 12.967557 9.573614 30 C 5.854531 8.179448 7.946960 12.750075 9.092423 31 C 4.506644 6.814086 6.585689 11.490383 7.752084 32 H 6.803344 8.041403 7.146009 9.020388 7.254922 33 H 5.688016 7.593431 7.199361 11.312034 8.078411 34 H 2.488812 4.244435 3.228608 7.126991 3.829416 35 H 2.120834 4.259161 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734854 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027455 2.685803 4.597540 2.150716 41 H 4.924847 7.180330 6.336996 9.863353 6.983875 42 H 7.639942 10.041094 9.638631 13.992613 10.647017 43 H 6.488369 8.720212 8.631104 13.624536 9.850647 44 H 3.342807 5.069542 4.941393 9.816876 6.063090 45 H 2.571802 3.923432 3.505987 8.053153 4.429677 46 H 2.756897 4.791144 4.174002 8.553698 5.068463 47 H 2.695053 4.494732 4.395787 9.426816 5.581141 48 H 3.437681 5.711747 5.399111 10.229148 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086510 9.048288 7.955114 6.740185 27 C 8.738873 9.656877 9.422247 8.215537 7.123211 28 C 10.120785 11.042756 10.790442 9.565375 8.493539 29 C 10.854711 11.875760 11.752168 10.585391 9.433414 30 C 10.305478 11.423927 11.461637 10.391009 9.153372 31 C 8.942547 10.082157 10.175556 9.153900 7.886955 32 H 8.055097 8.510753 8.220225 7.432521 6.915460 33 H 9.090200 10.064945 10.129840 9.235395 8.168693 34 H 5.154722 6.041335 5.872644 4.756469 3.573459 35 H 6.798242 8.069776 8.394588 7.545734 6.169672 36 H 2.924837 4.245395 5.261211 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129825 8.761530 7.499748 6.508682 42 H 11.934003 12.945450 12.795729 11.609575 10.477831 43 H 11.013543 12.184048 12.307451 11.285942 10.016283 44 H 7.009720 8.170512 8.489868 7.732984 6.498106 45 H 5.365017 6.456330 6.741795 6.029340 4.846860 46 H 6.425257 7.410916 7.280188 6.125129 4.893745 47 H 6.780486 7.934149 8.075833 7.110686 5.798436 48 H 7.825597 8.926426 8.915799 7.805230 6.523417 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462895 6.244195 7.014377 7.069421 33 H 3.045278 3.540231 3.908252 3.884758 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066063 36 H 7.287355 8.326456 9.605251 10.008534 9.167158 37 H 8.326581 9.166102 10.530088 11.147935 10.474982 38 H 10.060461 10.675842 12.061961 12.863579 12.365136 39 H 8.191662 8.269843 9.571529 10.685962 10.631872 40 H 5.930672 6.197889 7.548675 8.540477 8.353511 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688345 6.113845 5.417631 46 H 3.347400 3.694107 4.800148 5.516441 5.289834 47 H 4.007579 4.730948 5.656625 5.990081 5.435396 48 H 2.667839 3.178193 3.938668 4.280927 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967830 4.926361 0.000000 35 H 2.796749 7.125199 4.719858 3.514823 0.000000 36 H 7.805881 8.862605 8.517768 5.285141 5.201968 37 H 9.093468 8.520043 9.255160 5.683758 6.805539 38 H 11.009748 9.279345 10.905197 7.065387 8.938870 39 H 9.467445 7.467883 9.521428 5.037102 8.088462 40 H 7.143393 6.521224 7.581865 2.782705 5.628300 41 H 3.371846 5.124631 4.129529 3.185816 4.516369 42 H 3.388286 7.772680 4.646773 6.937084 6.028553 43 H 2.134558 7.862615 3.941954 6.556737 4.534209 44 H 2.799891 5.165123 2.693943 3.631328 2.579786 45 H 4.099204 4.604732 3.798467 2.526327 3.094644 46 H 4.288396 7.320206 6.177634 2.623577 3.062939 47 H 4.441999 8.546112 6.759281 3.893376 2.514761 48 H 3.111584 7.776574 5.647250 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304621 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866391 10.171770 7.449335 5.535841 42 H 11.070746 12.231019 13.937614 11.671132 9.565565 43 H 9.656040 11.097351 13.092047 11.581052 9.260716 44 H 5.955536 7.009224 8.973122 8.261385 6.070414 45 H 4.829124 5.474886 7.277779 6.601069 4.538412 46 H 5.804353 6.860897 8.438116 6.353256 4.009148 47 H 5.388521 6.968775 8.867413 7.527451 5.133005 48 H 6.710713 8.105403 9.918124 8.070715 5.680594 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552394 7.169271 6.066825 1.778052 0.000000 46 H 3.522594 6.479428 6.126630 4.755404 4.377773 47 H 4.895920 6.910541 6.020040 4.915169 4.848636 48 H 3.518309 5.183454 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901969128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000028 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000002920 -0.000001200 2 9 -0.000001001 -0.000001324 -0.000000278 3 9 0.000001023 0.000002860 0.000000891 4 8 0.000000375 0.000000888 0.000000285 5 7 -0.000002055 0.000000602 0.000000874 6 7 -0.000002128 0.000001589 0.000001203 7 7 -0.000002791 0.000002110 0.000001679 8 7 0.000000616 -0.000000939 -0.000000690 9 7 0.000001306 0.000001229 0.000000158 10 6 -0.000002588 0.000002200 0.000001615 11 6 -0.000002523 0.000001167 0.000001187 12 6 -0.000001347 -0.000000225 0.000000272 13 6 -0.000000085 -0.000000003 -0.000000046 14 6 0.000000489 -0.000001168 -0.000000615 15 6 0.000001856 -0.000000850 -0.000000873 16 6 0.000000451 -0.000001450 -0.000000701 17 6 0.000000104 -0.000002568 -0.000001082 18 6 0.000000463 -0.000001475 -0.000000742 19 6 0.000001013 0.000000866 -0.000000097 20 6 0.000000649 -0.000000936 -0.000000553 21 6 0.000000205 -0.000001404 -0.000000587 22 6 0.000000449 -0.000000948 -0.000000486 23 6 0.000001023 0.000000175 -0.000000122 24 6 0.000001396 0.000000744 0.000000034 25 6 0.000001195 0.000000174 -0.000000292 26 6 0.000000017 0.000000391 0.000000138 27 6 0.000000403 0.000001500 0.000000524 28 6 0.000000556 0.000001801 0.000000619 29 6 0.000000069 0.000001147 0.000000442 30 6 -0.000000494 0.000000095 0.000000170 31 6 -0.000000390 -0.000000324 0.000000094 32 1 -0.000002807 0.000002931 0.000001982 33 1 -0.000002589 0.000000794 0.000000996 34 1 0.000000518 0.000000524 0.000000079 35 1 0.000000122 -0.000001765 -0.000000748 36 1 0.000000031 -0.000003276 -0.000001350 37 1 -0.000000293 -0.000002255 -0.000000858 38 1 0.000000035 -0.000001280 -0.000000556 39 1 0.000001824 0.000001596 0.000000130 40 1 0.000001526 0.000000604 -0.000000198 41 1 0.000000854 0.000002018 0.000000578 42 1 0.000000112 0.000001481 0.000000555 43 1 -0.000000827 -0.000000468 0.000000020 44 1 -0.000001824 -0.000000896 0.000000149 45 1 -0.000001470 -0.000000572 0.000000173 46 1 0.000002240 -0.000000201 -0.000000710 47 1 0.000002281 -0.000001619 -0.000001293 48 1 0.000001933 -0.000000619 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000052 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 27 74 DE= 7.73D-12 DEPred=-4.68D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00266 0.00344 0.00413 0.00655 Eigenvalues --- 0.00757 0.00945 0.01020 0.01352 0.01654 Eigenvalues --- 0.01776 0.01814 0.01935 0.02034 0.02102 Eigenvalues --- 0.02148 0.02155 0.02184 0.02197 0.02200 Eigenvalues --- 0.02210 0.02214 0.02225 0.02234 0.02246 Eigenvalues --- 0.02254 0.02268 0.02271 0.02300 0.02407 Eigenvalues --- 0.02492 0.02948 0.03153 0.03873 0.04552 Eigenvalues --- 0.04978 0.04991 0.05250 0.05484 0.05573 Eigenvalues --- 0.05664 0.05917 0.06748 0.06984 0.07634 Eigenvalues --- 0.07693 0.08506 0.08743 0.09436 0.12743 Eigenvalues --- 0.14356 0.15523 0.15632 0.15944 0.15978 Eigenvalues --- 0.15989 0.15994 0.15999 0.16002 0.16008 Eigenvalues --- 0.16020 0.16046 0.16247 0.17170 0.18003 Eigenvalues --- 0.19102 0.20116 0.21559 0.21992 0.22037 Eigenvalues --- 0.22479 0.22957 0.23084 0.23614 0.23850 Eigenvalues --- 0.24196 0.24602 0.24761 0.24894 0.24950 Eigenvalues --- 0.25166 0.25195 0.25908 0.26516 0.26910 Eigenvalues --- 0.27943 0.29430 0.30355 0.30580 0.31077 Eigenvalues --- 0.33330 0.33928 0.34440 0.34563 0.34612 Eigenvalues --- 0.34690 0.34724 0.34967 0.35397 0.35492 Eigenvalues --- 0.35507 0.35516 0.35547 0.35596 0.35620 Eigenvalues --- 0.35706 0.35967 0.36210 0.36487 0.37601 Eigenvalues --- 0.39134 0.39418 0.39932 0.42109 0.42562 Eigenvalues --- 0.43013 0.44088 0.45709 0.45846 0.46266 Eigenvalues --- 0.46960 0.47068 0.47194 0.47441 0.47529 Eigenvalues --- 0.48078 0.49495 0.50010 0.51427 0.52285 Eigenvalues --- 0.52868 0.53524 0.54214 0.56200 0.60002 Eigenvalues --- 0.64726 0.68483 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.04710604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38031092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 0.00001 0.00001 1.23793 D6 -0.88181 -0.00000 0.00000 0.00001 0.00001 -0.88180 D7 -2.98004 0.00000 0.00000 0.00001 0.00001 -2.98003 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 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-3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.535126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963009 7.947864 6.665246 2 9 0 -2.011091 10.803281 2.889606 3 9 0 2.350937 9.528678 -0.056988 4 8 0 1.107017 8.410718 4.442782 5 7 0 1.133983 11.171138 5.057318 6 7 0 2.182964 10.901999 5.860213 7 7 0 2.700888 12.556641 4.412171 8 7 0 -0.483136 7.355954 6.490742 9 7 0 3.712753 4.224429 12.038956 10 6 0 3.095325 11.756963 5.438427 11 6 0 1.461342 12.153711 4.198987 12 6 0 -0.086790 10.393110 5.138048 13 6 0 -0.044954 9.172890 4.182941 14 6 0 -1.330281 8.308145 4.366306 15 6 0 -1.303722 7.079559 3.447153 16 6 0 -1.463336 7.861034 5.798938 17 6 0 -2.194658 7.256173 8.036043 18 6 0 -0.876014 7.013172 7.769766 19 6 0 2.938080 4.697793 11.320191 20 6 0 0.107448 6.424295 8.696811 21 6 0 -0.143010 6.371702 10.074295 22 6 0 0.779589 5.803384 10.938316 23 6 0 1.975740 5.285370 10.427474 24 6 0 2.242372 5.339975 9.055131 25 6 0 1.310131 5.907384 8.199177 26 6 0 0.061343 9.664370 2.744310 27 6 0 1.175573 9.352827 1.966136 28 6 0 1.266265 9.841957 0.672078 29 6 0 0.287214 10.640501 0.103477 30 6 0 -0.829297 10.957334 0.870811 31 6 0 -0.919829 10.467429 2.162851 32 1 0 4.075930 11.809915 5.889665 33 1 0 0.773223 12.537874 3.458322 34 1 0 0.973108 7.974708 5.303984 35 1 0 -2.195471 8.928504 4.118931 36 1 0 -2.751155 7.051775 8.938638 37 1 0 -1.057100 6.792186 10.479416 38 1 0 0.584365 5.765804 12.003942 39 1 0 3.171329 4.937224 8.667587 40 1 0 1.505755 5.947150 7.133913 41 1 0 1.965757 8.735913 2.374029 42 1 0 0.400655 11.001971 -0.911408 43 1 0 -1.628465 11.578177 0.483442 44 1 0 -0.935178 11.038196 4.903903 45 1 0 -0.171160 10.053165 6.171759 46 1 0 -0.415875 6.478994 3.655746 47 1 0 -2.191661 6.465493 3.611401 48 1 0 -1.283257 7.386179 2.398977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828562 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660331 4.226028 4.800531 0.000000 5 N 5.455297 3.837419 5.507702 2.828127 0.000000 6 N 5.987991 5.140463 6.076799 3.061577 1.348124 7 N 7.641787 5.253116 5.409659 4.441851 2.188842 8 N 2.555499 5.214105 7.458249 2.799153 4.384678 9 N 9.343796 12.639394 13.277856 9.056309 10.180869 10 C 7.260698 5.786320 5.976534 4.017715 2.082138 11 C 6.583803 3.949169 5.078927 3.767622 1.345119 12 C 4.072370 2.987753 5.803288 2.416288 1.449873 13 C 4.022135 2.862968 4.883020 1.405511 2.479399 14 C 2.842662 2.978230 5.882737 2.440653 3.840159 15 C 3.723346 3.831101 5.624386 2.928297 5.027530 16 C 1.734083 4.173855 7.184817 2.957707 4.272336 17 C 1.716941 6.253118 9.556352 5.014535 5.939663 18 C 2.539520 6.282459 8.831708 4.117569 5.355945 19 C 8.188671 11.525886 12.374263 8.027289 9.185997 20 C 3.984498 7.575444 9.555074 4.800185 6.068953 21 C 4.696626 8.645714 10.900879 6.118341 7.059416 22 C 6.071653 9.877682 11.715104 7.006951 7.970227 23 C 6.755330 10.156851 11.316819 6.807277 8.011828 24 C 6.293539 9.271104 10.029344 5.656170 7.156361 25 C 4.977572 7.949331 9.075313 4.518677 6.132651 26 C 5.240881 2.369221 3.620487 2.355820 2.961573 27 C 6.417430 3.620973 2.346366 2.650669 3.586557 28 C 7.575778 4.072179 1.343947 4.036337 4.584163 29 C 7.801990 3.615414 2.349650 4.947077 5.053626 30 C 6.869142 2.344334 3.607736 4.795158 4.628933 31 C 5.549266 1.353449 4.062862 3.679165 3.618189 32 H 8.066202 6.860430 6.598661 4.739457 3.123442 33 H 6.731418 3.329364 4.888951 4.256055 2.134223 34 H 4.164945 4.768175 5.749196 0.974528 3.209967 35 H 2.834517 2.249450 6.202285 3.358483 4.122528 36 H 2.452788 7.156275 10.634269 6.078235 6.864990 37 H 4.417689 8.637372 11.406968 6.613925 7.305834 38 H 6.771035 10.732366 12.757195 8.027445 8.819030 39 H 7.120634 9.728986 9.893063 5.845984 7.486421 40 H 4.918573 7.346044 8.077793 3.670197 5.633872 41 H 6.582423 4.511668 2.585862 2.263388 3.717823 42 H 8.834449 4.505964 2.589252 5.990066 6.015986 43 H 7.292111 2.556657 4.508675 5.761253 5.358838 44 H 4.094457 2.295684 6.139025 3.359589 2.079095 45 H 3.531323 3.836737 6.740426 2.705685 2.048228 46 H 4.207440 4.672380 5.544386 2.582669 5.136407 47 H 3.481145 4.401136 6.593586 3.918720 5.940848 48 H 4.619318 3.528036 4.881540 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442485 0.000000 9 N 9.225349 11.340964 7.628539 0.000000 10 C 1.319571 1.359510 5.769023 10.034304 0.000000 11 C 2.201634 1.320710 5.661414 11.375740 2.088905 12 C 2.435626 3.602626 3.348311 10.005582 3.475080 13 C 3.281262 4.363710 2.969715 10.016217 4.256176 14 C 4.615488 5.856804 2.477408 10.048805 5.712248 15 C 5.708843 6.853218 3.164363 10.350646 6.722715 16 C 4.748340 6.427489 1.301726 8.885641 6.007464 17 C 6.098349 8.074267 2.308077 7.753211 7.415433 18 C 5.303463 7.402549 1.381215 6.860018 6.611371 19 C 8.299021 10.466064 6.487998 1.157935 9.189763 20 C 5.692441 7.917685 2.466478 5.385868 6.926891 21 C 6.610010 8.854427 3.731794 4.830899 7.808913 22 C 7.331608 9.585846 4.877075 3.508269 8.429503 23 C 7.242192 9.464729 5.082445 2.596090 8.247762 24 C 6.414604 8.593462 4.250724 3.508514 7.415242 25 C 5.583796 7.777419 2.869305 4.832063 6.710159 26 C 3.967601 4.256077 4.434073 11.371728 4.565333 27 C 4.310290 4.309768 5.216405 11.584449 4.639194 28 C 5.374083 4.839003 6.564866 12.913088 5.452595 29 C 6.066486 5.297383 7.223492 13.976979 6.131368 30 C 5.828457 5.249878 6.683816 13.809044 6.074964 31 C 4.846304 4.746982 5.348142 12.568744 5.339828 32 H 2.099642 2.152052 6.401886 9.771656 1.080743 33 H 3.229944 2.150831 6.134029 12.303719 3.150048 34 H 3.215925 4.977416 1.977852 8.181081 4.339047 35 H 5.108565 6.101123 3.321218 10.943593 6.142782 36 H 6.974702 8.973140 3.350915 7.706359 8.280797 37 H 6.980374 9.174033 4.069004 5.637113 8.203854 38 H 8.165870 10.403371 5.836395 3.487675 9.236064 39 H 6.666090 8.739874 4.893263 3.488172 7.545998 40 H 5.160567 7.247178 2.520732 5.647836 6.257422 41 H 4.110059 4.392312 4.984846 10.808159 4.448955 42 H 7.002962 6.004046 8.298576 14.987228 6.939141 43 H 6.625245 5.927530 7.431461 14.701569 6.848215 44 H 3.264336 3.970951 4.035010 10.905947 4.128838 45 H 2.521801 4.196689 2.733867 9.136900 3.756411 46 H 5.583602 6.871985 2.968297 9.612848 6.585091 47 H 6.623978 7.853684 3.464475 10.531294 7.699993 48 H 6.029580 6.830816 4.169370 11.308668 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754948 2.547339 1.559959 0.000000 15 C 5.827336 3.914035 2.551062 1.534591 0.000000 16 C 5.435132 2.956867 2.518774 1.506667 2.483359 17 C 7.216316 4.762547 4.810553 3.914175 4.677913 18 C 6.681230 4.355777 4.268531 3.669721 4.344229 19 C 10.415518 8.933385 8.936740 8.922447 9.254751 20 C 7.408755 5.334230 5.287061 4.936519 5.475370 21 C 8.397905 6.367214 6.524133 6.143334 6.765155 22 C 9.284934 7.447101 7.593980 7.342799 7.879488 23 C 9.286160 7.636823 7.628251 7.536889 7.918262 24 C 8.403519 6.804609 6.607672 6.599921 6.859326 25 C 7.418961 5.607462 5.350695 5.237015 5.548689 26 C 3.205136 2.506589 1.523979 2.531173 3.006433 27 C 3.593360 3.568862 2.536984 3.623739 3.675332 28 C 4.221534 4.698874 3.806982 4.768852 4.683665 29 C 4.521237 5.054501 4.348131 5.121317 5.137271 30 C 4.213680 4.367949 3.843129 4.414485 4.679718 31 C 3.558001 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181553 6.618922 7.568539 33 H 1.081515 2.856767 3.538023 4.810382 5.840123 34 H 4.350110 2.645673 1.931017 2.509187 3.071330 35 H 4.876540 2.762282 2.165304 1.092975 2.159884 36 H 8.138745 5.719077 5.868501 4.950108 5.679106 37 H 8.633209 6.514474 6.807187 6.304195 7.042452 38 H 10.123821 8.306798 8.554082 8.274227 8.860556 39 H 8.658529 7.269090 6.956823 7.080156 7.201987 40 H 6.865651 5.127010 4.638786 4.612705 4.771553 41 H 3.907204 3.820871 2.739721 3.875051 3.818979 42 H 5.344876 6.099528 5.431068 6.173096 6.106331 43 H 4.866562 5.044453 4.688199 5.085142 5.396907 44 H 2.735797 1.091203 2.188984 2.810391 4.234236 45 H 3.311975 1.091438 2.178579 2.765559 4.189094 46 H 6.001788 4.198311 2.769944 2.164907 1.091999 47 H 6.785684 4.710340 3.502143 2.169613 1.092012 48 H 5.788110 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501926 3.721202 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539928 4.939392 3.765114 2.454975 2.421166 25 C 4.155721 3.758907 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758707 10.319315 6.777351 27 C 4.886682 7.252461 6.585220 10.595948 7.417491 28 C 6.136732 8.537696 7.935274 11.943187 8.798841 29 C 6.574811 8.974350 8.560526 12.967557 9.573614 30 C 5.854530 8.179447 7.946961 12.750080 9.092426 31 C 4.506643 6.814085 6.585691 11.490390 7.752088 32 H 6.803335 8.041379 7.145997 9.020399 7.254917 33 H 5.688016 7.593433 7.199366 11.312050 8.078420 34 H 2.488808 4.244429 3.228604 7.126993 3.829415 35 H 2.120834 4.259162 4.328748 9.803592 5.703637 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734848 2.724671 4.588557 2.160833 38 H 6.861861 5.068371 4.649395 2.673600 3.405609 39 H 6.185300 5.879642 4.636446 2.673582 3.405819 40 H 3.776323 4.027460 2.685803 4.597539 2.150716 41 H 4.924845 7.180327 6.336993 9.863349 6.983872 42 H 7.639941 10.041093 9.638630 13.992613 10.647016 43 H 6.488369 8.720211 8.631106 13.624543 9.850651 44 H 3.342813 5.069546 4.941406 9.816904 6.063110 45 H 2.571800 3.923426 3.505996 8.053182 4.429696 46 H 2.756897 4.791146 4.173995 8.553678 5.068451 47 H 2.695053 4.494735 4.395780 9.426794 5.581128 48 H 3.437681 5.711748 5.399107 10.229133 6.520889 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038166 9.086520 9.048292 7.955109 6.740178 27 C 8.738879 9.656882 9.422246 8.215528 7.123201 28 C 10.120791 11.042761 10.790440 9.565365 8.493528 29 C 10.854720 11.875768 11.752168 10.585383 9.433404 30 C 10.305490 11.423939 11.461641 10.391004 9.153366 31 C 8.942560 10.082169 10.175562 9.153897 7.886950 32 H 8.055106 8.510767 8.220231 7.432512 6.915444 33 H 9.090229 10.064975 10.129855 9.235390 8.168683 34 H 5.154727 6.041340 5.872645 4.756464 3.573452 35 H 6.798249 8.069781 8.394590 7.545731 6.169669 36 H 2.924831 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761526 7.499736 6.508670 42 H 11.934012 12.945457 12.795729 11.609566 10.477821 43 H 11.013557 12.184062 12.307457 11.285939 10.016278 44 H 7.009754 8.170547 8.489894 7.732998 6.498114 45 H 5.365049 6.456364 6.741822 6.029356 4.846870 46 H 6.425242 7.410898 7.280169 6.125113 4.893731 47 H 6.780470 7.934129 8.075814 7.110671 5.798424 48 H 7.825588 8.926415 8.915785 7.805216 6.523405 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532950 5.462914 6.244221 7.014405 7.069444 33 H 3.045261 3.540202 3.908224 3.884741 3.429488 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066063 36 H 7.287352 8.326453 9.605248 10.008532 9.167157 37 H 8.326598 9.166115 10.530101 11.147951 10.475001 38 H 10.060475 10.675851 12.061971 12.863593 12.365154 39 H 8.191651 8.269827 9.571512 10.685947 10.631860 40 H 5.930656 6.197869 7.548655 8.540458 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347398 3.694104 4.800144 5.516437 5.289831 47 H 4.007579 4.730947 5.656622 5.990078 5.435394 48 H 2.667838 3.178191 3.938666 4.280924 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375658 0.000000 33 H 2.971769 4.165241 0.000000 34 H 4.434365 4.967830 4.926349 0.000000 35 H 2.796749 7.125201 4.719863 3.514821 0.000000 36 H 7.805879 8.862574 8.517770 5.285135 5.201968 37 H 9.093488 8.520060 9.255203 5.683767 6.805550 38 H 11.009766 9.279368 10.905238 7.065395 8.938878 39 H 9.467436 7.467866 9.521410 5.037093 8.088456 40 H 7.143378 6.521193 7.581835 2.782687 5.628291 41 H 3.371846 5.124648 4.129496 3.185816 4.516369 42 H 3.388286 7.772710 4.646757 6.937083 6.028553 43 H 2.134559 7.862638 3.941958 6.556737 4.534209 44 H 2.799889 5.165122 2.693951 3.631333 2.579791 45 H 4.099203 4.604728 3.798471 2.526335 3.094640 46 H 4.288393 7.320206 6.177617 2.623571 3.062939 47 H 4.441998 8.546112 6.759274 3.893370 2.514761 48 H 3.111581 7.776582 5.647237 3.725133 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298221 4.959740 2.479162 0.000000 41 H 8.257099 8.866400 10.171775 7.449317 5.535820 42 H 11.070744 12.231035 13.937627 11.671116 9.565545 43 H 9.656039 11.097373 13.092067 11.581041 9.260701 44 H 5.955537 7.009267 8.973165 8.261391 6.070408 45 H 4.829114 5.474924 7.277819 6.601079 4.538408 46 H 5.804357 6.860885 8.438098 6.353239 4.009136 47 H 5.388526 6.968759 8.867391 7.527436 5.132997 48 H 6.710716 8.105398 9.918113 8.070700 5.680582 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506961 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522592 6.479424 6.126627 4.755406 4.377774 47 H 4.895919 6.910538 6.020038 4.915173 4.848634 48 H 3.518309 5.183451 4.621828 4.442188 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901550598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000039 0.000004 -0.000000 Rot= 1.000000 -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000002935 -0.000001221 2 9 -0.000000988 -0.000001310 -0.000000272 3 9 0.000000995 0.000002863 0.000000913 4 8 0.000000495 0.000000844 0.000000172 5 7 -0.000002070 0.000000855 0.000000840 6 7 -0.000001961 0.000001291 0.000001192 7 7 -0.000003038 0.000002175 0.000001739 8 7 0.000000650 -0.000000845 -0.000000442 9 7 0.000001298 0.000001261 0.000000180 10 6 -0.000002579 0.000002228 0.000001562 11 6 -0.000002453 0.000001170 0.000001143 12 6 -0.000001352 -0.000000270 0.000000266 13 6 -0.000000152 -0.000000109 0.000000132 14 6 0.000000596 -0.000001019 -0.000000594 15 6 0.000001758 -0.000000889 -0.000000869 16 6 0.000000387 -0.000001567 -0.000000741 17 6 0.000000211 -0.000002653 -0.000001159 18 6 0.000000442 -0.000001499 -0.000000719 19 6 0.000001171 0.000000762 0.000000014 20 6 0.000000564 -0.000000882 -0.000000568 21 6 0.000000197 -0.000001413 -0.000000641 22 6 0.000000295 -0.000000808 -0.000000451 23 6 0.000000991 0.000000199 -0.000000181 24 6 0.000001345 0.000000753 -0.000000182 25 6 0.000001254 0.000000139 -0.000000259 26 6 -0.000000021 0.000000381 0.000000177 27 6 0.000000567 0.000001404 0.000000436 28 6 0.000000513 0.000001850 0.000000540 29 6 0.000000063 0.000001173 0.000000487 30 6 -0.000000393 0.000000076 0.000000161 31 6 -0.000000572 -0.000000196 -0.000000091 32 1 -0.000002785 0.000002905 0.000001978 33 1 -0.000002554 0.000000828 0.000001087 34 1 0.000000464 0.000000554 0.000000096 35 1 0.000000117 -0.000001728 -0.000000745 36 1 0.000000030 -0.000003273 -0.000001352 37 1 -0.000000254 -0.000002250 -0.000000836 38 1 0.000000048 -0.000001255 -0.000000512 39 1 0.000001844 0.000001564 0.000000131 40 1 0.000001532 0.000000557 -0.000000184 41 1 0.000000847 0.000001991 0.000000608 42 1 0.000000117 0.000001476 0.000000595 43 1 -0.000000807 -0.000000471 0.000000052 44 1 -0.000001871 -0.000000903 0.000000151 45 1 -0.000001483 -0.000000580 0.000000186 46 1 0.000002280 -0.000000204 -0.000000696 47 1 0.000002291 -0.000001615 -0.000001301 48 1 0.000001935 -0.000000626 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000037 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 27 75 DE= -1.36D-11 DEPred=-1.54D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00257 0.00284 0.00401 0.00585 Eigenvalues --- 0.00738 0.00950 0.01034 0.01363 0.01654 Eigenvalues --- 0.01759 0.01807 0.01929 0.02031 0.02102 Eigenvalues --- 0.02148 0.02155 0.02181 0.02197 0.02198 Eigenvalues --- 0.02209 0.02213 0.02224 0.02234 0.02247 Eigenvalues --- 0.02253 0.02267 0.02270 0.02299 0.02406 Eigenvalues --- 0.02493 0.02837 0.03149 0.03856 0.04543 Eigenvalues --- 0.04957 0.04993 0.05183 0.05446 0.05575 Eigenvalues --- 0.05664 0.05916 0.06749 0.06981 0.07513 Eigenvalues --- 0.07656 0.08501 0.08745 0.09425 0.12738 Eigenvalues --- 0.14252 0.15519 0.15611 0.15945 0.15978 Eigenvalues --- 0.15987 0.15994 0.15999 0.16002 0.16008 Eigenvalues --- 0.16019 0.16049 0.16228 0.17146 0.17995 Eigenvalues --- 0.19060 0.20094 0.21450 0.22002 0.22014 Eigenvalues --- 0.22551 0.22951 0.23080 0.23569 0.23901 Eigenvalues --- 0.24156 0.24591 0.24761 0.24894 0.24948 Eigenvalues --- 0.25158 0.25193 0.25905 0.26698 0.26826 Eigenvalues --- 0.27884 0.29440 0.30291 0.30552 0.31089 Eigenvalues --- 0.33334 0.33891 0.34419 0.34564 0.34600 Eigenvalues --- 0.34687 0.34725 0.34967 0.35396 0.35492 Eigenvalues --- 0.35507 0.35512 0.35548 0.35594 0.35612 Eigenvalues --- 0.35704 0.35971 0.36206 0.36493 0.37511 Eigenvalues --- 0.39101 0.39372 0.39886 0.42108 0.42565 Eigenvalues --- 0.43013 0.44097 0.45686 0.45843 0.46261 Eigenvalues --- 0.46946 0.47046 0.47201 0.47460 0.47547 Eigenvalues --- 0.48078 0.49486 0.49981 0.51114 0.52273 Eigenvalues --- 0.52852 0.53533 0.54215 0.56206 0.59995 Eigenvalues --- 0.64699 0.68497 1.30270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.72820969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63876230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.099022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947822 6.665228 2 9 0 -2.011084 10.803292 2.889620 3 9 0 2.350932 9.528687 -0.056992 4 8 0 1.107015 8.410699 4.442771 5 7 0 1.133992 11.171122 5.057322 6 7 0 2.182987 10.901967 5.860194 7 7 0 2.700888 12.556638 4.412177 8 7 0 -0.483138 7.355952 6.490739 9 7 0 3.712761 4.224481 12.038976 10 6 0 3.095341 11.756939 5.438411 11 6 0 1.461338 12.153711 4.199004 12 6 0 -0.086780 10.393093 5.138055 13 6 0 -0.044953 9.172880 4.182940 14 6 0 -1.330284 8.308141 4.366302 15 6 0 -1.303734 7.079561 3.447140 16 6 0 -1.463340 7.861020 5.798931 17 6 0 -2.194669 7.256135 8.036027 18 6 0 -0.876020 7.013157 7.769759 19 6 0 2.938086 4.697832 11.320206 20 6 0 0.107445 6.424294 8.696809 21 6 0 -0.143010 6.371718 10.074294 22 6 0 0.779592 5.803413 10.938321 23 6 0 1.975743 5.285395 10.427483 24 6 0 2.242372 5.339982 9.055138 25 6 0 1.310128 5.907378 8.199179 26 6 0 0.061343 9.664371 2.744311 27 6 0 1.175570 9.352827 1.966133 28 6 0 1.266263 9.841966 0.672079 29 6 0 0.287215 10.640521 0.103486 30 6 0 -0.829292 10.957355 0.870825 31 6 0 -0.919825 10.467440 2.162860 32 1 0 4.075953 11.809882 5.889635 33 1 0 0.773208 12.537890 3.458358 34 1 0 0.973109 7.974693 5.303976 35 1 0 -2.195471 8.928507 4.118932 36 1 0 -2.751170 7.051723 8.938616 37 1 0 -1.057100 6.792207 10.479411 38 1 0 0.584370 5.765848 12.003947 39 1 0 3.171329 4.937228 8.667598 40 1 0 1.505750 5.947131 7.133914 41 1 0 1.965751 8.735905 2.374019 42 1 0 0.400657 11.001998 -0.911397 43 1 0 -1.628457 11.578206 0.483462 44 1 0 -0.935169 11.038182 4.903920 45 1 0 -0.171143 10.053142 6.171764 46 1 0 -0.415891 6.478990 3.655727 47 1 0 -2.191677 6.465500 3.611385 48 1 0 -1.283270 7.386188 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226029 4.800531 0.000000 5 N 5.455322 3.837412 5.507698 2.828133 0.000000 6 N 5.988025 5.140455 6.076775 3.061572 1.348124 7 N 7.641811 5.253102 5.409661 4.441866 2.188842 8 N 2.555499 5.214099 7.458251 2.799151 4.384668 9 N 9.343795 12.639378 13.277862 9.056305 10.180833 10 C 7.260730 5.786308 5.976513 4.017719 2.082138 11 C 6.583822 3.949156 5.078940 3.767639 1.345119 12 C 4.072391 2.987753 5.803288 2.416289 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840159 15 C 3.723331 3.831102 5.624388 2.928296 5.027531 16 C 1.734084 4.173856 7.184818 2.957709 4.272341 17 C 1.716941 6.253121 9.556356 5.014541 5.939679 18 C 2.539520 6.282455 8.831712 4.117571 5.355944 19 C 8.188670 11.525871 12.374269 8.027285 9.185965 20 C 3.984497 7.575436 9.555078 4.800185 6.068941 21 C 4.696626 8.645697 10.900878 6.118337 7.059392 22 C 6.071653 9.877664 11.715104 7.006947 7.970197 23 C 6.755329 10.156837 11.316824 6.807275 8.011801 24 C 6.293538 9.271098 10.029355 5.656171 7.156342 25 C 4.977571 7.949329 9.075324 4.518680 6.132641 26 C 5.240887 2.369222 3.620487 2.355820 2.961569 27 C 6.417434 3.620973 2.346366 2.650668 3.586555 28 C 7.575781 4.072179 1.343947 4.036336 4.584158 29 C 7.801994 3.615414 2.349650 4.947077 5.053618 30 C 6.869148 2.344334 3.607736 4.795158 4.628924 31 C 5.549274 1.353449 4.062862 3.679165 3.618182 32 H 8.066239 6.860417 6.598630 4.739457 3.123442 33 H 6.731430 3.329350 4.888988 4.256078 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209966 35 H 2.834519 2.249450 6.202284 3.358482 4.122526 36 H 2.452789 7.156281 10.634273 6.078242 6.865012 37 H 4.417689 8.637350 11.406963 6.613920 7.305808 38 H 6.771035 10.732342 12.757192 8.027439 8.818995 39 H 7.120633 9.728984 9.893079 5.845986 7.486405 40 H 4.918572 7.346050 8.077810 3.670206 5.633873 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834453 4.505964 2.589252 5.990066 6.015977 43 H 7.292117 2.556657 4.508675 5.761253 5.358828 44 H 4.094474 2.295685 6.139029 3.359589 2.079094 45 H 3.531354 3.836740 6.740424 2.705683 2.048229 46 H 4.207426 4.672381 5.544388 2.582668 5.136410 47 H 3.481121 4.401136 6.593587 3.918720 5.940849 48 H 4.619306 3.528038 4.881542 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481074 6.442482 0.000000 9 N 9.225312 11.340934 7.628539 0.000000 10 C 1.319571 1.359510 5.769020 10.034270 0.000000 11 C 2.201634 1.320710 5.661407 11.375709 2.088905 12 C 2.435627 3.602626 3.348295 10.005548 3.475080 13 C 3.281256 4.363715 2.969709 10.016206 4.256174 14 C 4.615487 5.856806 2.477409 10.048807 5.712248 15 C 5.708839 6.853223 3.164375 10.350670 6.722714 16 C 4.748348 6.427496 1.301726 8.885641 6.007473 17 C 6.098378 8.074286 2.308077 7.753210 7.415460 18 C 5.303470 7.402553 1.381215 6.860018 6.611380 19 C 8.298987 10.466038 6.487998 1.157935 9.189734 20 C 5.692435 7.917680 2.466478 5.385867 6.926888 21 C 6.609996 8.854408 3.731791 4.830899 7.808900 22 C 7.331585 9.585821 4.877073 3.508269 8.429482 23 C 7.242165 9.464709 5.082445 2.596090 8.247740 24 C 6.414583 8.593454 4.250727 3.508515 7.415228 25 C 5.583784 7.777419 2.869309 4.832063 6.710155 26 C 3.967587 4.256076 4.434070 11.371721 4.565322 27 C 4.310271 4.309772 5.216405 11.584448 4.639180 28 C 5.374061 4.839001 6.564867 12.913089 5.452575 29 C 6.066465 5.297371 7.223492 13.976976 6.131345 30 C 5.828439 5.249862 6.683814 13.809035 6.074943 31 C 4.846291 4.746971 5.348139 12.568733 5.339813 32 H 2.099642 2.152052 6.401884 9.771623 1.080743 33 H 3.229944 2.150831 6.134022 12.303689 3.150048 34 H 3.215916 4.977424 1.977853 8.181077 4.339047 35 H 5.108564 6.101119 3.321217 10.943590 6.142779 36 H 6.974738 8.973164 3.350915 7.706357 8.280832 37 H 6.980362 9.174010 4.068998 5.637113 8.203841 38 H 8.165843 10.403338 5.836391 3.487674 9.236038 39 H 6.666067 8.739870 4.893267 3.488172 7.545984 40 H 5.160563 7.247191 2.520739 5.647836 6.257427 41 H 4.110040 4.392324 4.984848 10.808163 4.448945 42 H 7.002939 6.004033 8.298576 14.987226 6.939115 43 H 6.625229 5.927509 7.431458 14.701557 6.848193 44 H 3.264339 3.970948 4.034990 10.905907 4.128838 45 H 2.521807 4.196689 2.733847 9.136858 3.756415 46 H 5.583598 6.871996 2.968313 9.612879 6.585093 47 H 6.623977 7.853688 3.464490 10.531327 7.699994 48 H 6.029572 6.830818 4.169381 11.308692 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827343 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956868 2.518775 1.506668 2.483359 17 C 7.216327 4.762556 4.810558 3.914175 4.677909 18 C 6.681229 4.355770 4.268530 3.669722 4.344236 19 C 10.415489 8.933353 8.936730 8.922449 9.254774 20 C 7.408744 5.334212 5.287056 4.936520 5.475384 21 C 8.397881 6.367187 6.524123 6.143332 6.765168 22 C 9.284904 7.447069 7.593968 7.342797 7.879505 23 C 9.286136 7.636794 7.628242 7.536891 7.918282 24 C 8.403508 6.804588 6.607668 6.599926 6.859348 25 C 7.418958 5.607448 5.350694 5.237020 5.548709 26 C 3.205142 2.506589 1.523980 2.531173 3.006434 27 C 3.593373 3.568862 2.536984 3.623739 3.675333 28 C 4.221543 4.698874 3.806982 4.768853 4.683667 29 C 4.521237 5.054501 4.348131 5.121317 5.137273 30 C 4.213673 4.367948 3.843129 4.414486 4.679720 31 C 3.557995 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618922 7.568537 33 H 1.081515 2.856767 3.538036 4.810386 5.840134 34 H 4.350118 2.645667 1.931016 2.509190 3.071338 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138761 5.719091 5.868507 4.950108 5.679098 37 H 8.633178 6.514444 6.807173 6.304189 7.042460 38 H 10.123784 8.306763 8.554068 8.274224 8.860572 39 H 8.658523 7.269072 6.956822 7.080164 7.202011 40 H 6.865661 5.127005 4.638792 4.612715 4.771573 41 H 3.907224 3.820870 2.739721 3.875050 3.818979 42 H 5.344875 6.099527 5.431068 6.173096 6.106333 43 H 4.866549 5.044453 4.688199 5.085143 5.396909 44 H 2.735792 1.091203 2.188983 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001799 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319308 6.777348 27 C 4.886683 7.252465 6.585222 10.595948 7.417492 28 C 6.136733 8.537699 7.935276 11.943187 8.798843 29 C 6.574812 8.974353 8.560527 12.967554 9.573614 30 C 5.854531 8.179450 7.946960 12.750072 9.092422 31 C 4.506644 6.814088 6.585689 11.490380 7.752083 32 H 6.803345 8.041412 7.146011 9.020371 7.254918 33 H 5.688017 7.593437 7.199361 11.312023 8.078407 34 H 2.488812 4.244437 3.228608 7.126989 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180331 6.336997 9.863352 6.983875 42 H 7.639942 10.041095 9.638631 13.992611 10.647016 43 H 6.488369 8.720214 8.631104 13.624532 9.850646 44 H 3.342808 5.069548 4.941392 9.816866 6.063086 45 H 2.571804 3.923440 3.505987 8.053142 4.429672 46 H 2.756897 4.791141 4.174004 8.553708 5.068469 47 H 2.695052 4.494727 4.395788 9.426825 5.581146 48 H 3.437681 5.711744 5.399113 10.229156 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038157 9.086510 9.048286 7.955109 6.740181 27 C 8.738875 9.656878 9.422246 8.215533 7.123208 28 C 10.120787 11.042757 10.790441 9.565372 8.493536 29 C 10.854712 11.875760 11.752166 10.585388 9.433411 30 C 10.305479 11.423927 11.461635 10.391005 9.153369 31 C 8.942548 10.082156 10.175553 9.153896 7.886951 32 H 8.055101 8.510751 8.220212 7.432499 6.915442 33 H 9.090200 10.064942 10.129831 9.235382 8.168681 34 H 5.154724 6.041336 5.872642 4.756464 3.573454 35 H 6.798242 8.069775 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261211 5.280065 4.283740 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761529 7.499744 6.508678 42 H 11.934004 12.945450 12.795727 11.609572 10.477828 43 H 11.013543 12.184047 12.307448 11.285938 10.016280 44 H 7.009719 8.170508 8.489860 7.732973 6.498095 45 H 5.365017 6.456327 6.741786 6.029326 4.846847 46 H 6.425261 7.410921 7.280196 6.125140 4.893755 47 H 6.780488 7.934153 8.075842 7.110698 5.798447 48 H 7.825599 8.926430 8.915805 7.805238 6.523424 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462893 6.244193 7.014375 7.069419 33 H 3.045280 3.540234 3.908255 3.884760 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066063 36 H 7.287357 8.326457 9.605252 10.008535 9.167161 37 H 8.326585 9.166106 10.530091 11.147938 10.474984 38 H 10.060462 10.675844 12.061963 12.863581 12.365136 39 H 8.191655 8.269837 9.571524 10.685957 10.631866 40 H 5.930666 6.197882 7.548670 8.540472 8.353506 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746690 3.990769 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688345 6.113845 5.417630 46 H 3.347399 3.694105 4.800146 5.516440 5.289833 47 H 4.007579 4.730947 5.656624 5.990080 5.435396 48 H 2.667838 3.178192 3.938668 4.280926 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967828 4.926361 0.000000 35 H 2.796749 7.125199 4.719858 3.514823 0.000000 36 H 7.805884 8.862617 8.517776 5.285143 5.201968 37 H 9.093470 8.520055 9.255166 5.683762 6.805539 38 H 11.009748 9.279349 10.905196 7.065390 8.938869 39 H 9.467439 7.467851 9.521409 5.037094 8.088461 40 H 7.143387 6.521198 7.581849 2.782694 5.628299 41 H 3.371846 5.124630 4.129533 3.185817 4.516368 42 H 3.388286 7.772677 4.646775 6.937084 6.028553 43 H 2.134558 7.862613 3.941954 6.556737 4.534209 44 H 2.799891 5.165123 2.693942 3.631327 2.579786 45 H 4.099204 4.604732 3.798466 2.526325 3.094644 46 H 4.288395 7.320205 6.177635 2.623579 3.062939 47 H 4.441999 8.546112 6.759281 3.893378 2.514761 48 H 3.111583 7.776574 5.647251 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709093 2.464152 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753782 4.298222 4.959740 2.479162 0.000000 41 H 8.257103 8.866396 10.171773 7.449329 5.535834 42 H 11.070747 12.231022 13.937615 11.671127 9.565560 43 H 9.656043 11.097353 13.092047 11.581046 9.260711 44 H 5.955543 7.009228 8.973121 8.261370 6.070401 45 H 4.829133 5.474892 7.277778 6.601052 4.538395 46 H 5.804350 6.860898 8.438120 6.353269 4.009160 47 H 5.388514 6.968772 8.867415 7.527465 5.133019 48 H 6.710710 8.105404 9.918127 8.070725 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552394 7.169271 6.066825 1.778052 0.000000 46 H 3.522592 6.479426 6.126629 4.755404 4.377774 47 H 4.895919 6.910540 6.020040 4.915169 4.848636 48 H 3.518309 5.183453 4.621831 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902830297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000045 -0.000008 0.000004 Rot= 1.000000 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3433 1080. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3272 2986. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000002907 -0.000001200 2 9 -0.000001044 -0.000001308 -0.000000281 3 9 0.000001042 0.000002864 0.000000868 4 8 0.000000314 0.000000896 0.000000339 5 7 -0.000002092 0.000000557 0.000000913 6 7 -0.000002187 0.000001657 0.000001172 7 7 -0.000002724 0.000002148 0.000001673 8 7 0.000000532 -0.000000916 -0.000000841 9 7 0.000001238 0.000001248 0.000000098 10 6 -0.000002544 0.000002185 0.000001641 11 6 -0.000002562 0.000001111 0.000001185 12 6 -0.000001344 -0.000000220 0.000000276 13 6 -0.000000065 0.000000049 -0.000000140 14 6 0.000000468 -0.000001173 -0.000000578 15 6 0.000001869 -0.000000867 -0.000000891 16 6 0.000000479 -0.000001473 -0.000000708 17 6 0.000000043 -0.000002531 -0.000001029 18 6 0.000000457 -0.000001490 -0.000000737 19 6 0.000001320 0.000000698 0.000000179 20 6 0.000000696 -0.000000956 -0.000000511 21 6 0.000000210 -0.000001410 -0.000000574 22 6 0.000000275 -0.000000877 -0.000000439 23 6 0.000000874 0.000000256 -0.000000209 24 6 0.000001421 0.000000762 -0.000000165 25 6 0.000001180 0.000000197 -0.000000321 26 6 0.000000058 0.000000398 0.000000074 27 6 0.000000257 0.000001556 0.000000623 28 6 0.000000597 0.000001763 0.000000661 29 6 0.000000071 0.000001155 0.000000398 30 6 -0.000000570 0.000000118 0.000000193 31 6 -0.000000203 -0.000000459 0.000000164 32 1 -0.000002807 0.000002943 0.000001991 33 1 -0.000002590 0.000000793 0.000000989 34 1 0.000000561 0.000000537 0.000000055 35 1 0.000000139 -0.000001796 -0.000000734 36 1 0.000000036 -0.000003271 -0.000001338 37 1 -0.000000284 -0.000002262 -0.000000864 38 1 0.000000056 -0.000001299 -0.000000543 39 1 0.000001859 0.000001573 0.000000144 40 1 0.000001526 0.000000605 -0.000000179 41 1 0.000000855 0.000002036 0.000000560 42 1 0.000000115 0.000001487 0.000000534 43 1 -0.000000843 -0.000000458 0.000000001 44 1 -0.000001783 -0.000000915 0.000000174 45 1 -0.000001470 -0.000000552 0.000000138 46 1 0.000002214 -0.000000194 -0.000000721 47 1 0.000002280 -0.000001627 -0.000001297 48 1 0.000001932 -0.000000631 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001242 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 0.000000072 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 27 76 DE= 1.27D-11 DEPred=-1.10D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00267 0.00363 0.00434 0.00678 Eigenvalues --- 0.00766 0.00963 0.01019 0.01344 0.01655 Eigenvalues --- 0.01780 0.01826 0.01950 0.02042 0.02102 Eigenvalues --- 0.02148 0.02155 0.02182 0.02197 0.02200 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02246 Eigenvalues --- 0.02253 0.02269 0.02271 0.02302 0.02410 Eigenvalues --- 0.02493 0.03055 0.03212 0.03878 0.04557 Eigenvalues --- 0.04971 0.05012 0.05279 0.05500 0.05573 Eigenvalues --- 0.05664 0.05917 0.06753 0.07008 0.07648 Eigenvalues --- 0.07694 0.08517 0.08752 0.09446 0.12780 Eigenvalues --- 0.14371 0.15536 0.15644 0.15944 0.15980 Eigenvalues --- 0.15988 0.15995 0.16000 0.16003 0.16008 Eigenvalues --- 0.16021 0.16044 0.16242 0.17209 0.18083 Eigenvalues --- 0.19102 0.20143 0.21527 0.21995 0.22044 Eigenvalues --- 0.22488 0.22961 0.23083 0.23624 0.23896 Eigenvalues --- 0.24199 0.24609 0.24759 0.24896 0.24963 Eigenvalues --- 0.25170 0.25200 0.25912 0.26637 0.26918 Eigenvalues --- 0.27970 0.29435 0.30364 0.30609 0.31091 Eigenvalues --- 0.33343 0.33934 0.34436 0.34561 0.34606 Eigenvalues --- 0.34694 0.34729 0.34971 0.35397 0.35493 Eigenvalues --- 0.35508 0.35518 0.35548 0.35600 0.35622 Eigenvalues --- 0.35701 0.35974 0.36212 0.36505 0.37622 Eigenvalues --- 0.39117 0.39477 0.39915 0.42133 0.42563 Eigenvalues --- 0.43056 0.44118 0.45721 0.45850 0.46275 Eigenvalues --- 0.46998 0.47041 0.47213 0.47523 0.47531 Eigenvalues --- 0.48080 0.49576 0.50003 0.51466 0.52328 Eigenvalues --- 0.52883 0.53538 0.54227 0.56221 0.60001 Eigenvalues --- 0.64796 0.68507 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.01041019D-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= 1.46079195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.298340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963006 7.947872 6.665248 2 9 0 -2.011091 10.803278 2.889605 3 9 0 2.350939 9.528680 -0.056987 4 8 0 1.107018 8.410717 4.442782 5 7 0 1.133981 11.171139 5.057317 6 7 0 2.182966 10.902001 5.860208 7 7 0 2.700882 12.556648 4.412170 8 7 0 -0.483136 7.355951 6.490742 9 7 0 3.712750 4.224423 12.038956 10 6 0 3.095323 11.756968 5.438424 11 6 0 1.461336 12.153715 4.198988 12 6 0 -0.086790 10.393109 5.138048 13 6 0 -0.044953 9.172889 4.182941 14 6 0 -1.330279 8.308143 4.366306 15 6 0 -1.303720 7.079557 3.447154 16 6 0 -1.463336 7.861033 5.798938 17 6 0 -2.194656 7.256180 8.036046 18 6 0 -0.876013 7.013173 7.769767 19 6 0 2.938078 4.697788 11.320191 20 6 0 0.107448 6.424295 8.696811 21 6 0 -0.143009 6.371703 10.074296 22 6 0 0.779589 5.803383 10.938316 23 6 0 1.975739 5.285366 10.427474 24 6 0 2.242370 5.339970 9.055131 25 6 0 1.310129 5.907381 8.199177 26 6 0 0.061343 9.664369 2.744309 27 6 0 1.175575 9.352827 1.966136 28 6 0 1.266267 9.841958 0.672078 29 6 0 0.287215 10.640501 0.103478 30 6 0 -0.829296 10.957333 0.870811 31 6 0 -0.919828 10.467428 2.162850 32 1 0 4.075929 11.809922 5.889660 33 1 0 0.773215 12.537879 3.458325 34 1 0 0.973109 7.974707 5.303984 35 1 0 -2.195470 8.928502 4.118930 36 1 0 -2.751153 7.051787 8.938642 37 1 0 -1.057099 6.792189 10.479417 38 1 0 0.584365 5.765804 12.003942 39 1 0 3.171326 4.937217 8.667587 40 1 0 1.505754 5.947146 7.133913 41 1 0 1.965759 8.735914 2.374029 42 1 0 0.400657 11.001971 -0.911408 43 1 0 -1.628465 11.578176 0.483442 44 1 0 -0.935179 11.038194 4.903904 45 1 0 -0.171158 10.053164 6.171759 46 1 0 -0.415873 6.478992 3.655748 47 1 0 -2.191659 6.465491 3.611400 48 1 0 -1.283254 7.386176 2.398978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828557 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660330 4.226028 4.800532 0.000000 5 N 5.455291 3.837418 5.507700 2.828128 0.000000 6 N 5.987987 5.140461 6.076794 3.061577 1.348124 7 N 7.641781 5.253114 5.409660 4.441856 2.188842 8 N 2.555499 5.214105 7.458250 2.799154 4.384682 9 N 9.343796 12.639395 13.277858 9.056311 10.180874 10 C 7.260693 5.786317 5.976530 4.017718 2.082138 11 C 6.583796 3.949166 5.078929 3.767626 1.345119 12 C 4.072363 2.987753 5.803288 2.416288 1.449873 13 C 4.022132 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978229 5.882738 2.440653 3.840159 15 C 3.723350 3.831101 5.624388 2.928297 5.027530 16 C 1.734083 4.173854 7.184817 2.957707 4.272336 17 C 1.716941 6.253115 9.556352 5.014534 5.939659 18 C 2.539520 6.282458 8.831709 4.117569 5.355945 19 C 8.188671 11.525887 12.374265 8.027290 9.186002 20 C 3.984498 7.575443 9.555075 4.800185 6.068955 21 C 4.696626 8.645714 10.900880 6.118341 7.059417 22 C 6.071653 9.877682 11.715105 7.006952 7.970230 23 C 6.755330 10.156851 11.316820 6.807278 8.011833 24 C 6.293539 9.271104 10.029346 5.656171 7.156366 25 C 4.977572 7.949332 9.075315 4.518678 6.132656 26 C 5.240879 2.369221 3.620487 2.355820 2.961572 27 C 6.417429 3.620973 2.346366 2.650669 3.586556 28 C 7.575777 4.072179 1.343947 4.036337 4.584162 29 C 7.801988 3.615414 2.349650 4.947077 5.053624 30 C 6.869139 2.344334 3.607736 4.795158 4.628931 31 C 5.549263 1.353449 4.062862 3.679165 3.618187 32 H 8.066199 6.860428 6.598656 4.739460 3.123442 33 H 6.731409 3.329361 4.888958 4.256060 2.134223 34 H 4.164944 4.768175 5.749197 0.974528 3.209969 35 H 2.834516 2.249449 6.202284 3.358483 4.122528 36 H 2.452788 7.156271 10.634269 6.078234 6.864984 37 H 4.417689 8.637371 11.406969 6.613925 7.305834 38 H 6.771035 10.732366 12.757195 8.027445 8.819032 39 H 7.120634 9.728987 9.893066 5.845985 7.486428 40 H 4.918573 7.346044 8.077795 3.670199 5.633877 41 H 6.582423 4.511668 2.585862 2.263388 3.717823 42 H 8.834448 4.505964 2.589252 5.990066 6.015984 43 H 7.292108 2.556657 4.508675 5.761253 5.358836 44 H 4.094448 2.295685 6.139026 3.359589 2.079095 45 H 3.531318 3.836738 6.740425 2.705684 2.048228 46 H 4.207444 4.672381 5.544389 2.582670 5.136408 47 H 3.481151 4.401135 6.593587 3.918720 5.940848 48 H 4.619322 3.528038 4.881541 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481087 6.442490 0.000000 9 N 9.225357 11.340975 7.628540 0.000000 10 C 1.319571 1.359510 5.769029 10.034315 0.000000 11 C 2.201634 1.320710 5.661417 11.375748 2.088905 12 C 2.435626 3.602626 3.348312 10.005584 3.475080 13 C 3.281261 4.363712 2.969716 10.016218 4.256176 14 C 4.615488 5.856805 2.477407 10.048805 5.712249 15 C 5.708843 6.853220 3.164361 10.350644 6.722716 16 C 4.748342 6.427490 1.301726 8.885641 6.007466 17 C 6.098347 8.074263 2.308077 7.753211 7.415430 18 C 5.303466 7.402550 1.381215 6.860018 6.611374 19 C 8.299028 10.466074 6.487998 1.157935 9.189774 20 C 5.692446 7.917690 2.466479 5.385868 6.926896 21 C 6.610015 8.854430 3.731795 4.830899 7.808917 22 C 7.331613 9.585851 4.877076 3.508269 8.429509 23 C 7.242199 9.464737 5.082446 2.596090 8.247771 24 C 6.414612 8.593472 4.250724 3.508515 7.415252 25 C 5.583802 7.777427 2.869305 4.832063 6.710168 26 C 3.967598 4.256078 4.434073 11.371730 4.565332 27 C 4.310287 4.309770 5.216406 11.584450 4.639193 28 C 5.374078 4.839004 6.564867 12.913090 5.452592 29 C 6.066482 5.297381 7.223493 13.976981 6.131364 30 C 5.828453 5.249876 6.683816 13.809045 6.074960 31 C 4.846301 4.746981 5.348143 12.568745 5.339825 32 H 2.099642 2.152052 6.401892 9.771670 1.080743 33 H 3.229944 2.150831 6.134032 12.303725 3.150048 34 H 3.215927 4.977421 1.977853 8.181083 4.339051 35 H 5.108566 6.101123 3.321218 10.943593 6.142782 36 H 6.974699 8.973133 3.350915 7.706359 8.280793 37 H 6.980377 9.174034 4.069004 5.637113 8.203856 38 H 8.165874 10.403375 5.836395 3.487675 9.236070 39 H 6.666099 8.739887 4.893263 3.488172 7.546010 40 H 5.160574 7.247188 2.520731 5.647836 6.257432 41 H 4.110055 4.392316 4.984848 10.808161 4.448955 42 H 7.002957 6.004044 8.298576 14.987230 6.939136 43 H 6.625242 5.927526 7.431461 14.701570 6.848211 44 H 3.264337 3.970951 4.035010 10.905948 4.128838 45 H 2.521802 4.196689 2.733868 9.136901 3.756411 46 H 5.583602 6.871990 2.968294 9.612845 6.585094 47 H 6.623979 7.853686 3.464473 10.531293 7.699995 48 H 6.029578 6.830817 4.169369 11.308666 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534591 0.000000 16 C 5.435132 2.956866 2.518774 1.506667 2.483359 17 C 7.216310 4.762542 4.810552 3.914175 4.677916 18 C 6.681230 4.355776 4.268531 3.669721 4.344229 19 C 10.415525 8.933387 8.936741 8.922447 9.254750 20 C 7.408757 5.334230 5.287061 4.936519 5.475369 21 C 8.397907 6.367213 6.524134 6.143335 6.765155 22 C 9.284937 7.447101 7.593980 7.342799 7.879487 23 C 9.286165 7.636824 7.628252 7.536889 7.918260 24 C 8.403527 6.804611 6.607674 6.599921 6.859324 25 C 7.418967 5.607464 5.350696 5.237015 5.548688 26 C 3.205138 2.506589 1.523979 2.531173 3.006434 27 C 3.593363 3.568862 2.536984 3.623739 3.675333 28 C 4.221536 4.698874 3.806981 4.768853 4.683667 29 C 4.521237 5.054501 4.348131 5.121317 5.137272 30 C 4.213678 4.367949 3.843129 4.414485 4.679719 31 C 3.558000 3.090514 2.553821 3.112266 3.643416 32 H 3.132516 4.460998 5.181553 6.618923 7.568541 33 H 1.081515 2.856767 3.538026 4.810383 5.840125 34 H 4.350114 2.645673 1.931017 2.509187 3.071329 35 H 4.876540 2.762283 2.165304 1.092975 2.159884 36 H 8.138738 5.719071 5.868499 4.950108 5.679109 37 H 8.633208 6.514472 6.807186 6.304195 7.042453 38 H 10.123823 8.306798 8.554082 8.274227 8.860555 39 H 8.658538 7.269093 6.956825 7.080156 7.201984 40 H 6.865658 5.127012 4.638787 4.612704 4.771550 41 H 3.907208 3.820870 2.739721 3.875051 3.818980 42 H 5.344876 6.099527 5.431068 6.173096 6.106332 43 H 4.866559 5.044453 4.688199 5.085141 5.396908 44 H 2.735796 1.091203 2.188984 2.810390 4.234235 45 H 3.311975 1.091438 2.178579 2.765560 4.189094 46 H 6.001792 4.198311 2.769945 2.164907 1.091999 47 H 6.785685 4.710340 3.502143 2.169613 1.092012 48 H 5.788111 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024238 2.501926 3.721202 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789778 24 C 5.539928 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487245 3.722104 1.400458 26 C 3.861013 6.236295 5.758707 10.319316 6.777351 27 C 4.886682 7.252460 6.585220 10.595950 7.417492 28 C 6.136732 8.537695 7.935274 11.943188 8.798842 29 C 6.574811 8.974349 8.560526 12.967559 9.573615 30 C 5.854529 8.179445 7.946960 12.750081 9.092426 31 C 4.506643 6.814082 6.585690 11.490391 7.752088 32 H 6.803337 8.041378 7.146001 9.020412 7.254924 33 H 5.688015 7.593426 7.199365 11.312056 8.078422 34 H 2.488808 4.244429 3.228605 7.126995 3.829416 35 H 2.120834 4.259161 4.328748 9.803592 5.703637 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734847 2.724671 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879642 4.636446 2.673582 3.405819 40 H 3.776323 4.027461 2.685803 4.597540 2.150716 41 H 4.924846 7.180327 6.336994 9.863351 6.983873 42 H 7.639941 10.041092 9.638630 13.992614 10.647017 43 H 6.488368 8.720209 8.631105 13.624544 9.850651 44 H 3.342811 5.069538 4.941403 9.816905 6.063108 45 H 2.571800 3.923420 3.505994 8.053183 4.429695 46 H 2.756897 4.791148 4.173995 8.553676 5.068449 47 H 2.695054 4.494740 4.395781 9.426793 5.581128 48 H 3.437681 5.711750 5.399107 10.229131 6.520888 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038166 9.086520 9.048293 7.955110 6.740179 27 C 8.738880 9.656883 9.422247 8.215529 7.123202 28 C 10.120791 11.042762 10.790441 9.565367 8.493529 29 C 10.854720 11.875769 11.752170 10.585384 9.433405 30 C 10.305490 11.423939 11.461642 10.391006 9.153366 31 C 8.942560 10.082170 10.175563 9.153898 7.886950 32 H 8.055113 8.510775 8.220242 7.432525 6.915454 33 H 9.090229 10.064977 10.129859 9.235397 8.168688 34 H 5.154728 6.041341 5.872646 4.756466 3.573453 35 H 6.798250 8.069782 8.394590 7.545731 6.169669 36 H 2.924831 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761527 7.499738 6.508671 42 H 11.934012 12.945458 12.795730 11.609568 10.477822 43 H 11.013556 12.184062 12.307458 11.285940 10.016278 44 H 7.009752 8.170546 8.489894 7.732998 6.498114 45 H 5.365048 6.456364 6.741823 6.029357 4.846871 46 H 6.425241 7.410896 7.280167 6.125109 4.893728 47 H 6.780470 7.934129 8.075813 7.110669 5.798423 48 H 7.825588 8.926414 8.915783 7.805214 6.523403 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532948 5.462912 6.244216 7.014400 7.069440 33 H 3.045264 3.540208 3.908230 3.884744 3.429489 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066062 36 H 7.287350 8.326452 9.605248 10.008530 9.167154 37 H 8.326598 9.166115 10.530101 11.147951 10.475001 38 H 10.060475 10.675852 12.061971 12.863593 12.365154 39 H 8.191653 8.269829 9.571514 10.685949 10.631862 40 H 5.930657 6.197871 7.548657 8.540459 8.353495 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347400 3.694106 4.800147 5.516440 5.289833 47 H 4.007579 4.730948 5.656624 5.990079 5.435394 48 H 2.667838 3.178192 3.938667 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375656 0.000000 33 H 2.971770 4.165241 0.000000 34 H 4.434365 4.967834 4.926353 0.000000 35 H 2.796748 7.125202 4.719861 3.514821 0.000000 36 H 7.805876 8.862572 8.517761 5.285134 5.201967 37 H 9.093487 8.520064 9.255201 5.683767 6.805551 38 H 11.009766 9.279376 10.905239 7.065395 8.938879 39 H 9.467437 7.467881 9.521418 5.037095 8.088456 40 H 7.143379 6.521204 7.581842 2.782688 5.628291 41 H 3.371846 5.124646 4.129503 3.185816 4.516369 42 H 3.388286 7.772704 4.646760 6.937084 6.028552 43 H 2.134559 7.862633 3.941957 6.556737 4.534208 44 H 2.799890 5.165122 2.693950 3.631333 2.579790 45 H 4.099203 4.604728 3.798470 2.526334 3.094642 46 H 4.288395 7.320209 6.177622 2.623570 3.062939 47 H 4.441998 8.546114 6.759275 3.893370 2.514761 48 H 3.111582 7.776582 5.647240 3.725131 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298221 4.959740 2.479162 0.000000 41 H 8.257098 8.866400 10.171776 7.449319 5.535822 42 H 11.070742 12.231035 13.937628 11.671118 9.565547 43 H 9.656036 11.097372 13.092067 11.581043 9.260702 44 H 5.955528 7.009264 8.973163 8.261393 6.070409 45 H 4.829108 5.474922 7.277818 6.601081 4.538409 46 H 5.804360 6.860884 8.438096 6.353235 4.009133 47 H 5.388532 6.968760 8.867391 7.527433 5.132995 48 H 6.710719 8.105398 9.918112 8.070696 5.680580 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966877 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522594 6.479427 6.126629 4.755406 4.377773 47 H 4.895920 6.910539 6.020038 4.915172 4.848634 48 H 3.518309 5.183452 4.621830 4.442189 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901089677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000049 0.000009 -0.000005 Rot= 1.000000 -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000002946 -0.000001220 2 9 -0.000000986 -0.000001306 -0.000000273 3 9 0.000000990 0.000002855 0.000000922 4 8 0.000000492 0.000000853 0.000000155 5 7 -0.000002080 0.000000838 0.000000832 6 7 -0.000001981 0.000001341 0.000001223 7 7 -0.000003019 0.000002184 0.000001752 8 7 0.000000700 -0.000000845 -0.000000386 9 7 0.000001316 0.000001264 0.000000189 10 6 -0.000002554 0.000002181 0.000001526 11 6 -0.000002482 0.000001153 0.000001145 12 6 -0.000001312 -0.000000241 0.000000260 13 6 -0.000000167 -0.000000146 0.000000153 14 6 0.000000577 -0.000001037 -0.000000616 15 6 0.000001767 -0.000000872 -0.000000864 16 6 0.000000418 -0.000001529 -0.000000724 17 6 0.000000234 -0.000002681 -0.000001164 18 6 0.000000458 -0.000001471 -0.000000745 19 6 0.000001152 0.000000758 0.000000002 20 6 0.000000549 -0.000000897 -0.000000563 21 6 0.000000196 -0.000001376 -0.000000692 22 6 0.000000288 -0.000000829 -0.000000425 23 6 0.000000991 0.000000208 -0.000000193 24 6 0.000001371 0.000000762 -0.000000202 25 6 0.000001204 0.000000129 -0.000000243 26 6 -0.000000017 0.000000385 0.000000215 27 6 0.000000601 0.000001395 0.000000419 28 6 0.000000507 0.000001871 0.000000505 29 6 0.000000059 0.000001160 0.000000511 30 6 -0.000000387 0.000000075 0.000000158 31 6 -0.000000609 -0.000000148 -0.000000120 32 1 -0.000002786 0.000002901 0.000001979 33 1 -0.000002569 0.000000836 0.000001078 34 1 0.000000462 0.000000532 0.000000100 35 1 0.000000113 -0.000001732 -0.000000746 36 1 0.000000023 -0.000003288 -0.000001356 37 1 -0.000000257 -0.000002256 -0.000000835 38 1 0.000000051 -0.000001259 -0.000000507 39 1 0.000001843 0.000001568 0.000000140 40 1 0.000001536 0.000000564 -0.000000187 41 1 0.000000854 0.000001979 0.000000610 42 1 0.000000117 0.000001474 0.000000599 43 1 -0.000000799 -0.000000475 0.000000058 44 1 -0.000001875 -0.000000897 0.000000141 45 1 -0.000001502 -0.000000598 0.000000201 46 1 0.000002291 -0.000000208 -0.000000691 47 1 0.000002293 -0.000001609 -0.000001294 48 1 0.000001934 -0.000000621 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001240 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 0.000000045 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 27 77 DE= -1.36D-12 DEPred=-2.30D-11 R= 5.94D-02 Trust test= 5.94D-02 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00259 0.00293 0.00406 0.00603 Eigenvalues --- 0.00738 0.00951 0.01050 0.01380 0.01655 Eigenvalues --- 0.01760 0.01812 0.01937 0.02036 0.02102 Eigenvalues --- 0.02148 0.02154 0.02180 0.02197 0.02198 Eigenvalues --- 0.02210 0.02214 0.02224 0.02234 0.02248 Eigenvalues --- 0.02256 0.02267 0.02270 0.02302 0.02406 Eigenvalues --- 0.02494 0.02884 0.03168 0.03861 0.04547 Eigenvalues --- 0.04975 0.05010 0.05191 0.05442 0.05578 Eigenvalues --- 0.05665 0.05918 0.06752 0.06993 0.07553 Eigenvalues --- 0.07654 0.08499 0.08755 0.09431 0.12753 Eigenvalues --- 0.14242 0.15519 0.15622 0.15951 0.15978 Eigenvalues --- 0.15986 0.15994 0.15999 0.16003 0.16008 Eigenvalues --- 0.16020 0.16051 0.16225 0.17164 0.18013 Eigenvalues --- 0.19063 0.20127 0.21425 0.22003 0.22016 Eigenvalues --- 0.22573 0.22955 0.23096 0.23557 0.23915 Eigenvalues --- 0.24169 0.24595 0.24770 0.24893 0.24952 Eigenvalues --- 0.25157 0.25192 0.25905 0.26791 0.26864 Eigenvalues --- 0.27908 0.29436 0.30301 0.30574 0.31133 Eigenvalues --- 0.33345 0.33909 0.34393 0.34565 0.34596 Eigenvalues --- 0.34690 0.34728 0.34981 0.35397 0.35493 Eigenvalues --- 0.35509 0.35518 0.35549 0.35600 0.35611 Eigenvalues --- 0.35696 0.35974 0.36198 0.36535 0.37541 Eigenvalues --- 0.39152 0.39403 0.39903 0.42153 0.42566 Eigenvalues --- 0.43025 0.44133 0.45692 0.45844 0.46259 Eigenvalues --- 0.46953 0.47059 0.47233 0.47501 0.47644 Eigenvalues --- 0.48080 0.49569 0.49994 0.51182 0.52361 Eigenvalues --- 0.52862 0.53545 0.54224 0.56268 0.59995 Eigenvalues --- 0.64701 0.68581 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.84726007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85533953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 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2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 -0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12094 0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23793 0.00000 0.00000 -0.00001 -0.00001 1.23792 D6 -0.88180 0.00000 0.00000 -0.00001 -0.00001 -0.88182 D7 -2.98003 0.00000 0.00000 -0.00001 -0.00001 -2.98004 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 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0.00000 3.14123 D30 0.94849 0.00000 0.00000 0.00000 0.00000 0.94850 D31 3.07545 -0.00000 0.00000 0.00000 0.00000 3.07546 D32 -1.09211 0.00000 0.00000 0.00000 0.00000 -1.09210 D33 3.06904 0.00000 0.00000 0.00000 0.00000 3.06904 D34 -1.08718 -0.00000 0.00000 0.00000 0.00000 -1.08718 D35 1.02844 0.00000 0.00000 0.00000 0.00000 1.02845 D36 -1.10900 0.00000 0.00000 0.00000 0.00000 -1.10900 D37 1.01796 -0.00000 0.00000 0.00000 0.00000 1.01797 D38 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 D39 -1.01008 0.00000 0.00000 -0.00000 -0.00000 -1.01008 D40 1.11298 0.00000 0.00000 -0.00000 -0.00000 1.11298 D41 -3.10543 0.00000 0.00000 0.00000 0.00000 -3.10543 D42 -3.12566 0.00000 0.00000 -0.00000 -0.00000 -3.12566 D43 -1.00260 0.00000 0.00000 -0.00000 -0.00000 -1.00260 D44 1.06218 0.00000 0.00000 -0.00000 -0.00000 1.06218 D45 1.05311 0.00000 0.00000 -0.00000 -0.00000 1.05311 D46 -3.10701 0.00000 0.00000 -0.00000 -0.00000 -3.10702 D47 -1.04224 0.00000 0.00000 -0.00000 -0.00000 -1.04224 D48 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0.00000 0.00003 0.00003 1.32620 D67 0.28797 0.00000 0.00000 0.00004 0.00004 0.28801 D68 -2.87600 0.00000 0.00000 0.00003 0.00003 -2.87597 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D71 3.10505 -0.00000 0.00000 -0.00000 -0.00000 3.10505 D72 -0.02255 -0.00000 0.00000 -0.00000 -0.00000 -0.02256 D73 2.86170 -0.00000 0.00000 -0.00003 -0.00003 2.86167 D74 -0.28105 -0.00000 0.00000 -0.00003 -0.00003 -0.28107 D75 -0.29454 -0.00000 0.00000 -0.00003 -0.00003 -0.29457 D76 2.84590 0.00000 0.00000 -0.00002 -0.00002 2.84587 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12913 D78 -0.03075 0.00000 0.00000 -0.00000 -0.00000 -0.03075 D79 -0.01132 0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11199 -0.00000 0.00000 -0.00000 -0.00000 3.11199 D81 -3.13256 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D82 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D83 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00790 D84 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 0.00000 0.00000 0.00000 -3.11656 D88 0.01583 0.00000 0.00000 0.00000 0.00000 0.01583 D89 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D90 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D91 0.00625 -0.00000 0.00000 0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D94 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D95 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.519874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947814 6.665224 2 9 0 -2.011083 10.803296 2.889623 3 9 0 2.350928 9.528685 -0.056994 4 8 0 1.107013 8.410696 4.442769 5 7 0 1.133996 11.171118 5.057323 6 7 0 2.182990 10.901960 5.860195 7 7 0 2.700894 12.556630 4.412179 8 7 0 -0.483138 7.355953 6.490739 9 7 0 3.712765 4.224493 12.038978 10 6 0 3.095346 11.756930 5.438413 11 6 0 1.461344 12.153707 4.199007 12 6 0 -0.086778 10.393092 5.138056 13 6 0 -0.044954 9.172879 4.182939 14 6 0 -1.330285 8.308142 4.366301 15 6 0 -1.303739 7.079563 3.447138 16 6 0 -1.463342 7.861019 5.798930 17 6 0 -2.194672 7.256128 8.036024 18 6 0 -0.876021 7.013155 7.769757 19 6 0 2.938089 4.697842 11.320208 20 6 0 0.107444 6.424294 8.696808 21 6 0 -0.143014 6.371714 10.074293 22 6 0 0.779590 5.803412 10.938320 23 6 0 1.975744 5.285402 10.427484 24 6 0 2.242376 5.339993 9.055140 25 6 0 1.310131 5.907386 8.199180 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175568 9.352826 1.966132 28 6 0 1.266260 9.841966 0.672078 29 6 0 0.287214 10.640522 0.103487 30 6 0 -0.829292 10.957358 0.870826 31 6 0 -0.919825 10.467442 2.162862 32 1 0 4.075958 11.809870 5.889636 33 1 0 0.773214 12.537888 3.458360 34 1 0 0.973107 7.974691 5.303975 35 1 0 -2.195472 8.928510 4.118933 36 1 0 -2.751173 7.051711 8.938612 37 1 0 -1.057107 6.792197 10.479409 38 1 0 0.584366 5.765843 12.003946 39 1 0 3.171337 4.937245 8.667601 40 1 0 1.505756 5.947143 7.133916 41 1 0 1.965748 8.735902 2.374017 42 1 0 0.400655 11.002000 -0.911396 43 1 0 -1.628457 11.578210 0.483465 44 1 0 -0.935166 11.038183 4.903921 45 1 0 -0.171143 10.053140 6.171764 46 1 0 -0.415895 6.478991 3.655723 47 1 0 -2.191681 6.465502 3.611383 48 1 0 -1.283275 7.386192 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455329 3.837413 5.507699 2.828132 0.000000 6 N 5.988031 5.140455 6.076777 3.061571 1.348124 7 N 7.641818 5.253103 5.409662 4.441865 2.188842 8 N 2.555499 5.214098 7.458251 2.799150 4.384665 9 N 9.343795 12.639375 13.277861 9.056304 10.180823 10 C 7.260736 5.786308 5.976515 4.017717 2.082138 11 C 6.583829 3.949157 5.078941 3.767638 1.345119 12 C 4.072398 2.987753 5.803288 2.416289 1.449873 13 C 4.022146 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723328 3.831102 5.624387 2.928296 5.027530 16 C 1.734084 4.173856 7.184818 2.957708 4.272341 17 C 1.716941 6.253123 9.556356 5.014542 5.939683 18 C 2.539520 6.282455 8.831711 4.117571 5.355943 19 C 8.188670 11.525868 12.374268 8.027284 9.185956 20 C 3.984497 7.575434 9.555077 4.800185 6.068937 21 C 4.696626 8.645697 10.900879 6.118338 7.059392 22 C 6.071652 9.877663 11.715105 7.006948 7.970194 23 C 6.755329 10.156835 11.316823 6.807273 8.011793 24 C 6.293538 9.271094 10.029352 5.656167 7.156330 25 C 4.977572 7.949326 9.075322 4.518677 6.132631 26 C 5.240889 2.369221 3.620487 2.355820 2.961570 27 C 6.417435 3.620973 2.346366 2.650668 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584159 29 C 7.801995 3.615414 2.349650 4.947077 5.053619 30 C 6.869150 2.344334 3.607736 4.795158 4.628925 31 C 5.549276 1.353449 4.062862 3.679165 3.618182 32 H 8.066244 6.860418 6.598632 4.739456 3.123442 33 H 6.731437 3.329352 4.888988 4.256077 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209964 35 H 2.834519 2.249450 6.202284 3.358482 4.122526 36 H 2.452788 7.156283 10.634273 6.078243 6.865017 37 H 4.417689 8.637351 11.406965 6.613922 7.305812 38 H 6.771035 10.732342 12.757194 8.027440 8.818994 39 H 7.120633 9.728980 9.893075 5.845981 7.486390 40 H 4.918572 7.346046 8.077805 3.670199 5.633858 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834454 4.505964 2.589252 5.990066 6.015978 43 H 7.292119 2.556657 4.508675 5.761253 5.358829 44 H 4.094482 2.295684 6.139028 3.359589 2.079094 45 H 3.531360 3.836739 6.740425 2.705684 2.048229 46 H 4.207422 4.672381 5.544386 2.582668 5.136409 47 H 3.481115 4.401137 6.593586 3.918720 5.940849 48 H 4.619302 3.528037 4.881540 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442478 0.000000 9 N 9.225299 11.340920 7.628539 0.000000 10 C 1.319571 1.359510 5.769015 10.034255 0.000000 11 C 2.201634 1.320710 5.661403 11.375697 2.088905 12 C 2.435627 3.602626 3.348293 10.005542 3.475080 13 C 3.281255 4.363714 2.969708 10.016203 4.256173 14 C 4.615486 5.856805 2.477409 10.048807 5.712248 15 C 5.708838 6.853222 3.164377 10.350675 6.722714 16 C 4.748348 6.427496 1.301726 8.885641 6.007473 17 C 6.098380 8.074289 2.308077 7.753210 7.415463 18 C 5.303468 7.402552 1.381215 6.860018 6.611378 19 C 8.298975 10.466025 6.487998 1.157935 9.189720 20 C 5.692429 7.917675 2.466479 5.385868 6.926882 21 C 6.609995 8.854407 3.731791 4.830899 7.808899 22 C 7.331580 9.585817 4.877073 3.508269 8.429477 23 C 7.242155 9.464698 5.082445 2.596090 8.247728 24 C 6.414567 8.593438 4.250727 3.508515 7.415210 25 C 5.583771 7.777406 2.869309 4.832063 6.710140 26 C 3.967587 4.256076 4.434069 11.371719 4.565322 27 C 4.310272 4.309772 5.216404 11.584447 4.639181 28 C 5.374062 4.839002 6.564867 12.913087 5.452577 29 C 6.066466 5.297373 7.223491 13.976974 6.131347 30 C 5.828440 5.249864 6.683813 13.809032 6.074944 31 C 4.846291 4.746972 5.348138 12.568731 5.339814 32 H 2.099642 2.152052 6.401879 9.771605 1.080743 33 H 3.229944 2.150831 6.134019 12.303679 3.150048 34 H 3.215914 4.977421 1.977852 8.181075 4.339044 35 H 5.108564 6.101119 3.321217 10.943589 6.142779 36 H 6.974742 8.973169 3.350914 7.706357 8.280837 37 H 6.980366 9.174014 4.068999 5.637113 8.203845 38 H 8.165841 10.403336 5.836392 3.487674 9.236036 39 H 6.666047 8.739849 4.893267 3.488173 7.545961 40 H 5.160545 7.247174 2.520739 5.647836 6.257408 41 H 4.110041 4.392324 4.984847 10.808162 4.448946 42 H 7.002940 6.004035 8.298575 14.987224 6.939118 43 H 6.625230 5.927511 7.431457 14.701555 6.848194 44 H 3.264339 3.970948 4.034989 10.905901 4.128838 45 H 2.521807 4.196689 2.733844 9.136852 3.756415 46 H 5.583597 6.871994 2.968316 9.612885 6.585092 47 H 6.623976 7.853688 3.464493 10.531333 7.699993 48 H 6.029572 6.830818 4.169383 11.308697 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827343 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956869 2.518775 1.506668 2.483359 17 C 7.216331 4.762560 4.810560 3.914175 4.677907 18 C 6.681228 4.355770 4.268530 3.669722 4.344237 19 C 10.415479 8.933347 8.936728 8.922449 9.254779 20 C 7.408740 5.334210 5.287055 4.936521 5.475386 21 C 8.397880 6.367187 6.524123 6.143332 6.765169 22 C 9.284901 7.447068 7.593968 7.342798 7.879507 23 C 9.286127 7.636789 7.628240 7.536891 7.918286 24 C 8.403496 6.804580 6.607665 6.599926 6.859353 25 C 7.418947 5.607441 5.350690 5.237021 5.548713 26 C 3.205142 2.506589 1.523979 2.531173 3.006433 27 C 3.593374 3.568862 2.536984 3.623738 3.675332 28 C 4.221544 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137272 30 C 4.213674 4.367948 3.843129 4.414486 4.679719 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538036 4.810387 5.840134 34 H 4.350116 2.645666 1.931016 2.509191 3.071339 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138767 5.719095 5.868509 4.950108 5.679096 37 H 8.633182 6.514448 6.807175 6.304189 7.042460 38 H 10.123783 8.306763 8.554068 8.274224 8.860574 39 H 8.658506 7.269062 6.956817 7.080164 7.202018 40 H 6.865647 5.126996 4.638786 4.612715 4.771579 41 H 3.907224 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099527 5.431068 6.173096 6.106332 43 H 4.866551 5.044452 4.688199 5.085142 5.396909 44 H 2.735792 1.091203 2.188984 2.810388 4.234233 45 H 3.311973 1.091438 2.178579 2.765561 4.189095 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319306 6.777347 27 C 4.886683 7.252465 6.585222 10.595947 7.417492 28 C 6.136733 8.537700 7.935275 11.943186 8.798842 29 C 6.574812 8.974354 8.560527 12.967553 9.573613 30 C 5.854531 8.179451 7.946960 12.750070 9.092421 31 C 4.506644 6.814089 6.585689 11.490377 7.752082 32 H 6.803344 8.041415 7.146008 9.020355 7.254911 33 H 5.688018 7.593441 7.199361 11.312014 8.078404 34 H 2.488812 4.244438 3.228608 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936633 37 H 4.818121 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776328 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180331 6.336996 9.863352 6.983875 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488370 8.720215 8.631104 13.624530 9.850645 44 H 3.342810 5.069553 4.941393 9.816861 6.063085 45 H 2.571804 3.923444 3.505987 8.053136 4.429670 46 H 2.756897 4.791140 4.174006 8.553714 5.068472 47 H 2.695052 4.494724 4.395789 9.426831 5.581149 48 H 3.437681 5.711742 5.399114 10.229160 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038157 9.086510 9.048284 7.955106 6.740178 27 C 8.738876 9.656878 9.422245 8.215530 7.123205 28 C 10.120788 11.042758 10.790440 9.565369 8.493533 29 C 10.854713 11.875760 11.752165 10.585385 9.433408 30 C 10.305479 11.423926 11.461633 10.391002 9.153366 31 C 8.942548 10.082155 10.175551 9.153893 7.886948 32 H 8.055098 8.510746 8.220198 7.432479 6.915425 33 H 9.090200 10.064940 10.129824 9.235371 8.168672 34 H 5.154725 6.041337 5.872640 4.756461 3.573450 35 H 6.798242 8.069774 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261211 5.280066 4.283740 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761528 7.499742 6.508676 42 H 11.934005 12.945450 12.795726 11.609569 10.477826 43 H 11.013543 12.184046 12.307446 11.285935 10.016277 44 H 7.009720 8.170507 8.489855 7.732966 6.498089 45 H 5.365017 6.456325 6.741780 6.029318 4.846840 46 H 6.425263 7.410925 7.280202 6.125147 4.893761 47 H 6.780489 7.934155 8.075847 7.110705 5.798453 48 H 7.825600 8.926432 8.915809 7.805243 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462894 6.244194 7.014377 7.069421 33 H 3.045280 3.540234 3.908256 3.884761 3.429495 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066063 36 H 7.287359 8.326458 9.605253 10.008536 9.167162 37 H 8.326587 9.166108 10.530094 11.147940 10.474986 38 H 10.060462 10.675845 12.061965 12.863581 12.365137 39 H 8.191651 8.269832 9.571520 10.685953 10.631862 40 H 5.930661 6.197878 7.548666 8.540468 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347398 3.694103 4.800144 5.516438 5.289831 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967825 4.926360 0.000000 35 H 2.796749 7.125199 4.719859 3.514824 0.000000 36 H 7.805886 8.862621 8.517782 5.285144 5.201969 37 H 9.093472 8.520059 9.255170 5.683765 6.805539 38 H 11.009748 9.279346 10.905196 7.065391 8.938869 39 H 9.467434 7.467824 9.521394 5.037090 8.088461 40 H 7.143383 6.521176 7.581837 2.782688 5.628299 41 H 3.371846 5.124631 4.129532 3.185817 4.516368 42 H 3.388286 7.772679 4.646776 6.937084 6.028553 43 H 2.134558 7.862614 3.941955 6.556737 4.534209 44 H 2.799890 5.165123 2.693942 3.631327 2.579786 45 H 4.099204 4.604732 3.798466 2.526325 3.094643 46 H 4.288394 7.320204 6.177634 2.623581 3.062939 47 H 4.441999 8.546110 6.759282 3.893379 2.514762 48 H 3.111582 7.776573 5.647251 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304618 0.000000 38 H 4.709092 2.464152 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753782 4.298221 4.959740 2.479162 0.000000 41 H 8.257103 8.866398 10.171775 7.449324 5.535829 42 H 11.070748 12.231024 13.937616 11.671123 9.565557 43 H 9.656045 11.097354 13.092047 11.581041 9.260708 44 H 5.955550 7.009232 8.973121 8.261361 6.070393 45 H 4.829138 5.474896 7.277778 6.601041 4.538385 46 H 5.804347 6.860899 8.438123 6.353277 4.009168 47 H 5.388510 6.968771 8.867416 7.527474 5.133028 48 H 6.710707 8.105404 9.918129 8.070731 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506963 0.000000 45 H 4.552395 7.169271 6.066824 1.778052 0.000000 46 H 3.522591 6.479425 6.126628 4.755404 4.377774 47 H 4.895918 6.910539 6.020040 4.915170 4.848636 48 H 3.518308 5.183452 4.621830 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903858169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000053 -0.000012 0.000008 Rot= 1.000000 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000002866 -0.000001176 2 9 -0.000001057 -0.000001315 -0.000000282 3 9 0.000001032 0.000002878 0.000000891 4 8 0.000000357 0.000000907 0.000000307 5 7 -0.000002160 0.000000638 0.000000848 6 7 -0.000002062 0.000001567 0.000001289 7 7 -0.000002879 0.000002098 0.000001711 8 7 0.000000565 -0.000000976 -0.000000878 9 7 0.000001306 0.000001172 0.000000166 10 6 -0.000002561 0.000002261 0.000001594 11 6 -0.000002393 0.000001182 0.000001089 12 6 -0.000001394 -0.000000289 0.000000277 13 6 -0.000000065 0.000000009 -0.000000090 14 6 0.000000471 -0.000001180 -0.000000560 15 6 0.000001843 -0.000000876 -0.000000894 16 6 0.000000373 -0.000001462 -0.000000760 17 6 0.000000033 -0.000002481 -0.000001039 18 6 0.000000384 -0.000001500 -0.000000680 19 6 0.000000897 0.000000986 -0.000000217 20 6 0.000000679 -0.000000925 -0.000000554 21 6 0.000000226 -0.000001421 -0.000000437 22 6 0.000000546 -0.000000987 -0.000000529 23 6 0.000001034 0.000000145 -0.000000068 24 6 0.000001375 0.000000718 0.000000145 25 6 0.000001314 0.000000133 -0.000000324 26 6 0.000000053 0.000000400 0.000000095 27 6 0.000000325 0.000001546 0.000000581 28 6 0.000000585 0.000001778 0.000000632 29 6 0.000000062 0.000001153 0.000000421 30 6 -0.000000540 0.000000099 0.000000165 31 6 -0.000000261 -0.000000413 0.000000112 32 1 -0.000002824 0.000002940 0.000002003 33 1 -0.000002576 0.000000770 0.000001020 34 1 0.000000550 0.000000544 0.000000071 35 1 0.000000145 -0.000001795 -0.000000731 36 1 0.000000045 -0.000003259 -0.000001327 37 1 -0.000000305 -0.000002236 -0.000000867 38 1 0.000000028 -0.000001274 -0.000000593 39 1 0.000001801 0.000001587 0.000000118 40 1 0.000001515 0.000000607 -0.000000215 41 1 0.000000859 0.000002040 0.000000579 42 1 0.000000113 0.000001482 0.000000545 43 1 -0.000000844 -0.000000471 0.000000006 44 1 -0.000001795 -0.000000907 0.000000173 45 1 -0.000001465 -0.000000552 0.000000158 46 1 0.000002227 -0.000000199 -0.000000718 47 1 0.000002288 -0.000001622 -0.000001301 48 1 0.000001935 -0.000000636 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000089 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 27 78 DE= -3.05D-11 DEPred=-1.52D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00261 0.00346 0.00425 0.00656 Eigenvalues --- 0.00747 0.00961 0.01061 0.01345 0.01654 Eigenvalues --- 0.01785 0.01849 0.01969 0.02050 0.02102 Eigenvalues --- 0.02149 0.02154 0.02180 0.02198 0.02201 Eigenvalues --- 0.02210 0.02214 0.02223 0.02234 0.02245 Eigenvalues --- 0.02251 0.02270 0.02270 0.02303 0.02410 Eigenvalues --- 0.02493 0.03075 0.03428 0.03858 0.04555 Eigenvalues --- 0.04929 0.05019 0.05241 0.05516 0.05575 Eigenvalues --- 0.05665 0.05926 0.06753 0.07118 0.07501 Eigenvalues --- 0.07660 0.08520 0.08752 0.09457 0.12808 Eigenvalues --- 0.14229 0.15551 0.15616 0.15950 0.15978 Eigenvalues --- 0.15987 0.15994 0.15999 0.16003 0.16008 Eigenvalues --- 0.16020 0.16048 0.16239 0.17250 0.18082 Eigenvalues --- 0.19061 0.20077 0.21486 0.21997 0.22023 Eigenvalues --- 0.22472 0.22958 0.23087 0.23585 0.23914 Eigenvalues --- 0.24171 0.24610 0.24760 0.24896 0.24962 Eigenvalues --- 0.25176 0.25207 0.25913 0.26768 0.26851 Eigenvalues --- 0.27918 0.29433 0.30354 0.30577 0.31113 Eigenvalues --- 0.33349 0.33892 0.34387 0.34563 0.34598 Eigenvalues --- 0.34688 0.34728 0.34971 0.35396 0.35493 Eigenvalues --- 0.35509 0.35522 0.35550 0.35598 0.35613 Eigenvalues --- 0.35692 0.35976 0.36197 0.36509 0.37519 Eigenvalues --- 0.39128 0.39461 0.39882 0.42141 0.42565 Eigenvalues --- 0.43080 0.44144 0.45696 0.45844 0.46275 Eigenvalues --- 0.46937 0.47024 0.47254 0.47494 0.47539 Eigenvalues --- 0.48081 0.49573 0.49969 0.51127 0.52321 Eigenvalues --- 0.52869 0.53551 0.54232 0.56264 0.59998 Eigenvalues --- 0.64724 0.68483 1.30173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.69822301D-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= 1.47528765D-03 Quartic linear search produced a step of -0.20634. Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 -0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 -0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 -0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 -0.00000 0.00000 0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 -0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 -0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 -0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 -0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 -0.00000 0.00000 0.00000 2.12370 A80 2.08063 0.00000 0.00000 -0.00000 0.00000 2.08063 A81 2.07850 0.00000 -0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 0.00717 -0.00000 -0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 0.00000 -0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 -0.00001 -0.00000 1.23791 D6 -0.88182 0.00000 0.00000 -0.00001 -0.00000 -0.88182 D7 -2.98004 -0.00000 0.00000 -0.00001 -0.00001 -2.98005 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.850357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947800 6.665227 2 9 0 -2.011088 10.803287 2.889609 3 9 0 2.350940 9.528678 -0.056983 4 8 0 1.107011 8.410706 4.442779 5 7 0 1.133993 11.171129 5.057320 6 7 0 2.182978 10.901980 5.860207 7 7 0 2.700901 12.556631 4.412175 8 7 0 -0.483136 7.355969 6.490746 9 7 0 3.712765 4.224468 12.038966 10 6 0 3.095340 11.756943 5.438423 11 6 0 1.461352 12.153706 4.198994 12 6 0 -0.086783 10.393106 5.138051 13 6 0 -0.044955 9.172887 4.182943 14 6 0 -1.330288 8.308152 4.366308 15 6 0 -1.303749 7.079575 3.447143 16 6 0 -1.463342 7.861027 5.798937 17 6 0 -2.194673 7.256115 8.036025 18 6 0 -0.876019 7.013158 7.769761 19 6 0 2.938090 4.697825 11.320199 20 6 0 0.107448 6.424296 8.696810 21 6 0 -0.143007 6.371714 10.074295 22 6 0 0.779596 5.803405 10.938319 23 6 0 1.975747 5.285392 10.427479 24 6 0 2.242377 5.339988 9.055135 25 6 0 1.310132 5.907386 8.199178 26 6 0 0.061343 9.664370 2.744312 27 6 0 1.175573 9.352826 1.966139 28 6 0 1.266268 9.841958 0.672082 29 6 0 0.287219 10.640506 0.103482 30 6 0 -0.829291 10.957341 0.870816 31 6 0 -0.919825 10.467433 2.162854 32 1 0 4.075947 11.809888 5.889656 33 1 0 0.773230 12.537878 3.458335 34 1 0 0.973107 7.974709 5.303989 35 1 0 -2.195474 8.928523 4.118945 36 1 0 -2.751176 7.051685 8.938610 37 1 0 -1.057098 6.792200 10.479414 38 1 0 0.584373 5.765834 12.003945 39 1 0 3.171335 4.937237 8.667593 40 1 0 1.505755 5.947145 7.133914 41 1 0 1.965756 8.735910 2.374031 42 1 0 0.400663 11.001977 -0.911403 43 1 0 -1.628458 11.578186 0.483447 44 1 0 -0.935168 11.038197 4.903907 45 1 0 -0.171154 10.053162 6.171762 46 1 0 -0.415903 6.479003 3.655721 47 1 0 -2.191690 6.465513 3.611396 48 1 0 -1.283295 7.386204 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828590 0.000000 3 F 8.713527 5.416117 0.000000 4 O 4.660341 4.226029 4.800530 0.000000 5 N 5.455346 3.837423 5.507695 2.828131 0.000000 6 N 5.988040 5.140465 6.076784 3.061577 1.348124 7 N 7.641836 5.253119 5.409653 4.441859 2.188842 8 N 2.555499 5.214099 7.458245 2.799144 4.384663 9 N 9.343794 12.639386 13.277846 9.056301 10.180842 10 C 7.260747 5.786322 5.976519 4.017718 2.082139 11 C 6.583851 3.949172 5.078925 3.767630 1.345119 12 C 4.072417 2.987757 5.803285 2.416290 1.449873 13 C 4.022154 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978225 5.882741 2.440654 3.840158 15 C 3.723316 3.831084 5.624391 2.928304 5.027532 16 C 1.734084 4.173859 7.184818 2.957706 4.272344 17 C 1.716941 6.253138 9.556356 5.014540 5.939700 18 C 2.539520 6.282463 8.831707 4.117567 5.355951 19 C 8.188669 11.525878 12.374254 8.027281 9.185972 20 C 3.984497 7.575443 9.555069 4.800180 6.068946 21 C 4.696628 8.645708 10.900871 6.118333 7.059401 22 C 6.071654 9.877675 11.715095 7.006943 7.970207 23 C 6.755328 10.156845 11.316810 6.807270 8.011807 24 C 6.293536 9.271101 10.029338 5.656164 7.156343 25 C 4.977569 7.949332 9.075310 4.518673 6.132641 26 C 5.240898 2.369222 3.620487 2.355819 2.961572 27 C 6.417441 3.620973 2.346366 2.650667 3.586552 28 C 7.575788 4.072179 1.343947 4.036335 4.584158 29 C 7.802004 3.615414 2.349650 4.947076 5.053623 30 C 6.869161 2.344334 3.607736 4.795158 4.628932 31 C 5.549288 1.353449 4.062862 3.679164 3.618189 32 H 8.066252 6.860432 6.598643 4.739459 3.123442 33 H 6.731464 3.329367 4.888959 4.256065 2.134223 34 H 4.164955 4.768176 5.749197 0.974529 3.209958 35 H 2.834521 2.249445 6.202293 3.358483 4.122521 36 H 2.452789 7.156302 10.634274 6.078243 6.865039 37 H 4.417692 8.637364 11.406959 6.613916 7.305820 38 H 6.771037 10.732356 12.757184 8.027436 8.819007 39 H 7.120630 9.728985 9.893059 5.845979 7.486404 40 H 4.918568 7.346048 8.077792 3.670196 5.633867 41 H 6.582430 4.511668 2.585862 2.263386 3.717817 42 H 8.834463 4.505964 2.589252 5.990065 6.015982 43 H 7.292132 2.556656 4.508675 5.761253 5.358838 44 H 4.094511 2.295687 6.139021 3.359589 2.079094 45 H 3.531377 3.836740 6.740423 2.705688 2.048228 46 H 4.207415 4.672363 5.544377 2.582674 5.136410 47 H 3.481095 4.401122 6.593594 3.918725 5.940849 48 H 4.619290 3.528012 4.881554 3.307616 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481065 6.442471 0.000000 9 N 9.225317 11.340932 7.628540 0.000000 10 C 1.319571 1.359510 5.769008 10.034269 0.000000 11 C 2.201634 1.320710 5.661400 11.375713 2.088905 12 C 2.435626 3.602626 3.348296 10.005562 3.475080 13 C 3.281260 4.363713 2.969706 10.016207 4.256176 14 C 4.615487 5.856805 2.477410 10.048808 5.712248 15 C 5.708846 6.853222 3.164383 10.350675 6.722720 16 C 4.748347 6.427497 1.301726 8.885641 6.007472 17 C 6.098390 8.074305 2.308077 7.753209 7.415473 18 C 5.303471 7.402556 1.381215 6.860018 6.611379 19 C 8.298991 10.466035 6.487998 1.157935 9.189732 20 C 5.692433 7.917678 2.466479 5.385867 6.926883 21 C 6.609997 8.854412 3.731791 4.830899 7.808898 22 C 7.331587 9.585824 4.877073 3.508269 8.429481 23 C 7.242167 9.464705 5.082446 2.596090 8.247736 24 C 6.414581 8.593443 4.250728 3.508514 7.415219 25 C 5.583782 7.777409 2.869310 4.832062 6.710146 26 C 3.967595 4.256078 4.434066 11.371720 4.565329 27 C 4.310279 4.309766 5.216400 11.584439 4.639185 28 C 5.374071 4.838999 6.564862 12.913078 5.452584 29 C 6.066478 5.297379 7.223488 13.976970 6.131359 30 C 5.828452 5.249877 6.683811 13.809034 6.074959 31 C 4.846302 4.746983 5.348137 12.568735 5.339826 32 H 2.099642 2.152052 6.401871 9.771618 1.080743 33 H 3.229944 2.150831 6.134017 12.303693 3.150048 34 H 3.215911 4.977410 1.977846 8.181073 4.339037 35 H 5.108558 6.101117 3.321215 10.943590 6.142776 36 H 6.974755 8.973192 3.350915 7.706354 8.280852 37 H 6.980363 9.174018 4.068997 5.637113 8.203842 38 H 8.165847 10.403345 5.836391 3.487674 9.236040 39 H 6.666065 8.739854 4.893269 3.488171 7.545973 40 H 5.160558 7.247175 2.520741 5.647836 6.257414 41 H 4.110044 4.392309 4.984842 10.808150 4.448944 42 H 7.002953 6.004042 8.298572 14.987218 6.939131 43 H 6.625243 5.927529 7.431456 14.701560 6.848212 44 H 3.264338 3.970949 4.034997 10.905927 4.128838 45 H 2.521804 4.196689 2.733850 9.136880 3.756413 46 H 5.583607 6.871990 2.968326 9.612889 6.585098 47 H 6.623980 7.853688 3.464495 10.531325 7.699997 48 H 6.029584 6.830821 4.169389 11.308701 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754948 2.547337 1.559958 0.000000 15 C 5.827339 3.914035 2.551063 1.534592 0.000000 16 C 5.435140 2.956875 2.518776 1.506668 2.483358 17 C 7.216352 4.762580 4.810566 3.914175 4.677900 18 C 6.681237 4.355783 4.268532 3.669722 4.344236 19 C 10.415492 8.933366 8.936731 8.922450 9.254779 20 C 7.408748 5.334223 5.287057 4.936521 5.475387 21 C 8.397890 6.367201 6.524125 6.143333 6.765170 22 C 9.284913 7.447084 7.593971 7.342798 7.879508 23 C 9.286138 7.636807 7.628243 7.536892 7.918287 24 C 8.403503 6.804597 6.607667 6.599927 6.859355 25 C 7.418953 5.607455 5.350692 5.237021 5.548715 26 C 3.205139 2.506588 1.523980 2.531173 3.006429 27 C 3.593361 3.568859 2.536984 3.623741 3.675335 28 C 4.221533 4.698871 3.806982 4.768855 4.683665 29 C 4.521237 5.054500 4.348131 5.121317 5.137264 30 C 4.213681 4.367949 3.843130 4.414484 4.679706 31 C 3.558003 3.090515 2.553822 3.112264 3.643403 32 H 3.132516 4.460998 5.181552 6.618922 7.568545 33 H 1.081515 2.856767 3.538029 4.810384 5.840124 34 H 4.350105 2.645665 1.931017 2.509194 3.071353 35 H 4.876534 2.762274 2.165303 1.092975 2.159884 36 H 8.138794 5.719119 5.868517 4.950108 5.679087 37 H 8.633193 6.514460 6.807176 6.304189 7.042460 38 H 10.123797 8.306780 8.554071 8.274225 8.860574 39 H 8.658513 7.269078 6.956820 7.080165 7.202020 40 H 6.865649 5.127008 4.638787 4.612715 4.771581 41 H 3.907204 3.820866 2.739721 3.875055 3.818989 42 H 5.344876 6.099527 5.431069 6.173096 6.106324 43 H 4.866563 5.044454 4.688200 5.085139 5.396892 44 H 2.735794 1.091203 2.188983 2.810387 4.234230 45 H 3.311974 1.091438 2.178580 2.765558 4.189098 46 H 6.001791 4.198313 2.769942 2.164907 1.091999 47 H 6.785686 4.710340 3.502144 2.169614 1.092012 48 H 5.788113 4.239772 2.812167 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024242 2.501925 3.721202 1.401056 22 C 5.973092 4.402266 3.774164 2.455044 2.421085 23 C 6.315429 5.195691 4.263943 1.438154 2.789778 24 C 5.539930 4.939387 3.765114 2.454975 2.421166 25 C 4.155723 3.758903 2.487245 3.722104 1.400458 26 C 3.861016 6.236307 5.758708 10.319306 6.777347 27 C 4.886684 7.252467 6.585219 10.595940 7.417487 28 C 6.136733 8.537702 7.935273 11.943178 8.798837 29 C 6.574813 8.974360 8.560527 12.967549 9.573611 30 C 5.854533 8.179460 7.946963 12.750071 9.092423 31 C 4.506646 6.814099 6.585693 11.490381 7.752085 32 H 6.803342 8.041420 7.146006 9.020364 7.254909 33 H 5.688023 7.593466 7.199372 11.312027 8.078414 34 H 2.488811 4.244435 3.228604 7.126985 3.829410 35 H 2.120834 4.259163 4.328746 9.803588 5.703635 36 H 3.488710 1.079882 2.209955 6.601543 2.936633 37 H 4.818121 2.734857 2.724670 4.588557 2.160833 38 H 6.861859 5.068375 4.649395 2.673600 3.405609 39 H 6.185303 5.879636 4.636446 2.673582 3.405819 40 H 3.776327 4.027453 2.685802 4.597540 2.150716 41 H 4.924846 7.180330 6.336991 9.863340 6.983866 42 H 7.639943 10.041102 9.638631 13.992604 10.647013 43 H 6.488372 8.720226 8.631108 13.624534 9.850649 44 H 3.342821 5.069582 4.941413 9.816886 6.063105 45 H 2.571809 3.923466 3.506004 8.053163 4.429690 46 H 2.756899 4.791137 4.174010 8.553718 5.068478 47 H 2.695048 4.494709 4.395783 9.426824 5.581144 48 H 3.437680 5.711736 5.399114 10.229164 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086511 9.048284 7.955104 6.740176 27 C 8.738871 9.656873 9.422238 8.215522 7.123197 28 C 10.120783 11.042752 10.790432 9.565360 8.493525 29 C 10.854713 11.875759 11.752161 10.585378 9.433402 30 C 10.305483 11.423930 11.461634 10.391000 9.153364 31 C 8.942553 10.082161 10.175555 9.153893 7.886948 32 H 8.055093 8.510744 8.220203 7.432486 6.915429 33 H 9.090214 10.064955 10.129835 9.235377 8.168677 34 H 5.154718 6.041331 5.872637 4.756459 3.573448 35 H 6.798241 8.069774 8.394587 7.545733 6.169671 36 H 2.924839 4.245396 5.261209 5.280062 4.283737 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326485 9.129818 8.761518 7.499730 6.508665 42 H 11.934005 12.945449 12.795721 11.609561 10.477819 43 H 11.013550 12.184054 12.307450 11.285935 10.016277 44 H 7.009743 8.170531 8.489879 7.732986 6.498108 45 H 5.365036 6.456347 6.741805 6.029344 4.846863 46 H 6.425269 7.410930 7.280207 6.125152 4.893767 47 H 6.780484 7.934149 8.075841 7.110700 5.798449 48 H 7.825602 8.926435 8.915813 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462903 6.244207 7.014394 7.069439 33 H 3.045269 3.540210 3.908232 3.884749 3.429495 34 H 3.199721 3.616827 5.002712 5.884062 5.638950 35 H 2.743047 4.022259 4.969797 5.021811 4.066067 36 H 7.287366 8.326461 9.605257 10.008544 9.167174 37 H 8.326588 9.166105 10.530091 11.147942 10.474992 38 H 10.060464 10.675841 12.061960 12.863582 12.365143 39 H 8.191648 8.269823 9.571508 10.685944 10.631858 40 H 5.930657 6.197869 7.548655 8.540459 8.353496 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990762 4.917890 4.969554 4.035291 45 H 3.457257 4.471175 5.688345 6.113845 5.417630 46 H 3.347386 3.694096 4.800132 5.516420 5.289811 47 H 4.007578 4.730952 5.656626 5.990077 5.435387 48 H 2.667837 3.178203 3.938673 4.280918 3.910805 31 32 33 34 35 31 C 0.000000 32 H 6.375655 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967819 4.926348 0.000000 35 H 2.796751 7.125195 4.719858 3.514824 0.000000 36 H 7.805898 8.862631 8.517814 5.285141 5.201970 37 H 9.093479 8.520049 9.255186 5.683756 6.805537 38 H 11.009756 9.279344 10.905214 7.065384 8.938869 39 H 9.467434 7.467837 9.521398 5.037090 8.088461 40 H 7.143380 6.521183 7.581836 2.782689 5.628299 41 H 3.371846 5.124634 4.129503 3.185817 4.516376 42 H 3.388286 7.772698 4.646764 6.937084 6.028560 43 H 2.134559 7.862634 3.941964 6.556738 4.534211 44 H 2.799888 5.165122 2.693946 3.631327 2.579779 45 H 4.099204 4.604730 3.798468 2.526327 3.094631 46 H 4.288376 7.320214 6.177619 2.623599 3.062939 47 H 4.441991 8.546116 6.759276 3.893389 2.514764 48 H 3.111565 7.776590 5.647238 3.725160 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304627 0.000000 38 H 4.709095 2.464153 0.000000 39 H 6.294480 4.960164 4.302347 0.000000 40 H 4.753777 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866390 10.171765 7.449312 5.535819 42 H 11.070756 12.231026 13.937617 11.671112 9.565546 43 H 9.656060 11.097363 13.092056 11.581039 9.260703 44 H 5.955585 7.009254 8.973147 8.261381 6.070408 45 H 4.829164 5.474910 7.277799 6.601067 4.538407 46 H 5.804341 6.860904 8.438128 6.353282 4.009173 47 H 5.388491 6.968765 8.867410 7.527469 5.133024 48 H 6.710698 8.105404 9.918131 8.070737 5.680614 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485103 5.966873 4.506962 0.000000 45 H 4.552394 7.169271 6.066825 1.778052 0.000000 46 H 3.522592 6.479405 6.126604 4.755403 4.377782 47 H 4.895929 6.910536 6.020027 4.915167 4.848635 48 H 3.518331 5.183445 4.621805 4.442179 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722480 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8897355722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000010 0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000002813 -0.000001180 2 9 -0.000000942 -0.000001308 -0.000000273 3 9 0.000001011 0.000002846 0.000000898 4 8 0.000000511 0.000000923 0.000000187 5 7 -0.000001880 0.000000726 0.000000781 6 7 -0.000002062 0.000001386 0.000001168 7 7 -0.000002918 0.000002177 0.000001632 8 7 0.000000614 -0.000001153 -0.000000354 9 7 0.000001327 0.000001281 0.000000207 10 6 -0.000002621 0.000002157 0.000001672 11 6 -0.000002569 0.000001245 0.000001254 12 6 -0.000001443 -0.000000253 0.000000284 13 6 -0.000000112 -0.000000004 0.000000140 14 6 0.000000548 -0.000001065 -0.000000596 15 6 0.000001929 -0.000000842 -0.000000837 16 6 0.000000461 -0.000001486 -0.000000705 17 6 0.000000308 -0.000002627 -0.000001154 18 6 0.000000515 -0.000001484 -0.000000817 19 6 0.000001192 0.000000707 0.000000042 20 6 0.000000557 -0.000000871 -0.000000580 21 6 0.000000122 -0.000001483 -0.000000731 22 6 0.000000220 -0.000000768 -0.000000382 23 6 0.000001014 0.000000215 -0.000000217 24 6 0.000001399 0.000000728 -0.000000240 25 6 0.000001197 0.000000272 -0.000000250 26 6 -0.000000095 0.000000369 0.000000220 27 6 0.000000611 0.000001410 0.000000376 28 6 0.000000504 0.000001860 0.000000564 29 6 0.000000036 0.000001169 0.000000512 30 6 -0.000000367 0.000000092 0.000000135 31 6 -0.000000616 -0.000000156 -0.000000070 32 1 -0.000002769 0.000002902 0.000001957 33 1 -0.000002580 0.000000816 0.000001056 34 1 0.000000374 0.000000476 0.000000038 35 1 0.000000042 -0.000001824 -0.000000800 36 1 0.000000016 -0.000003244 -0.000001359 37 1 -0.000000242 -0.000002263 -0.000000835 38 1 0.000000047 -0.000001253 -0.000000491 39 1 0.000001856 0.000001569 0.000000127 40 1 0.000001541 0.000000547 -0.000000154 41 1 0.000000843 0.000001970 0.000000596 42 1 0.000000113 0.000001477 0.000000594 43 1 -0.000000790 -0.000000472 0.000000051 44 1 -0.000001854 -0.000000885 0.000000177 45 1 -0.000001485 -0.000000622 0.000000156 46 1 0.000002272 -0.000000215 -0.000000681 47 1 0.000002276 -0.000001618 -0.000001306 48 1 0.000001929 -0.000000610 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000064 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 27 79 DE= 7.64D-11 DEPred=-3.85D-12 R=-1.98D+01 Trust test=-1.98D+01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00262 0.00310 0.00386 0.00615 Eigenvalues --- 0.00736 0.00933 0.01050 0.01371 0.01654 Eigenvalues --- 0.01760 0.01810 0.01936 0.02031 0.02102 Eigenvalues --- 0.02148 0.02154 0.02176 0.02198 0.02198 Eigenvalues --- 0.02210 0.02214 0.02222 0.02234 0.02248 Eigenvalues --- 0.02254 0.02267 0.02271 0.02301 0.02402 Eigenvalues --- 0.02494 0.02889 0.03194 0.03861 0.04545 Eigenvalues --- 0.04959 0.05022 0.05176 0.05444 0.05579 Eigenvalues --- 0.05665 0.05911 0.06753 0.06965 0.07567 Eigenvalues --- 0.07612 0.08499 0.08756 0.09443 0.12763 Eigenvalues --- 0.14268 0.15491 0.15633 0.15956 0.15978 Eigenvalues --- 0.15984 0.15994 0.15999 0.16002 0.16008 Eigenvalues --- 0.16019 0.16052 0.16223 0.17138 0.18036 Eigenvalues --- 0.19066 0.20108 0.21488 0.22000 0.22028 Eigenvalues --- 0.22502 0.22959 0.23094 0.23506 0.23859 Eigenvalues --- 0.24201 0.24587 0.24765 0.24894 0.24964 Eigenvalues --- 0.25149 0.25199 0.25896 0.26725 0.27045 Eigenvalues --- 0.27914 0.29428 0.30331 0.30590 0.31168 Eigenvalues --- 0.33352 0.33933 0.34344 0.34566 0.34597 Eigenvalues --- 0.34692 0.34727 0.34986 0.35399 0.35492 Eigenvalues --- 0.35512 0.35525 0.35551 0.35602 0.35616 Eigenvalues --- 0.35689 0.35977 0.36210 0.36548 0.37580 Eigenvalues --- 0.39125 0.39506 0.39778 0.42121 0.42564 Eigenvalues --- 0.43052 0.44151 0.45712 0.45836 0.46262 Eigenvalues --- 0.46928 0.47059 0.47276 0.47516 0.47625 Eigenvalues --- 0.48084 0.49571 0.50004 0.51322 0.52390 Eigenvalues --- 0.52892 0.53553 0.54225 0.56344 0.60001 Eigenvalues --- 0.64722 0.68619 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.80353574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42323227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.623735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947832 6.665231 2 9 0 -2.011085 10.803292 2.889619 3 9 0 2.350929 9.528684 -0.056994 4 8 0 1.107014 8.410701 4.442771 5 7 0 1.133992 11.171122 5.057321 6 7 0 2.182983 10.901970 5.860200 7 7 0 2.700892 12.556634 4.412178 8 7 0 -0.483138 7.355953 6.490740 9 7 0 3.712761 4.224474 12.038973 10 6 0 3.095340 11.756938 5.438417 11 6 0 1.461343 12.153708 4.199002 12 6 0 -0.086781 10.393096 5.138054 13 6 0 -0.044954 9.172882 4.182939 14 6 0 -1.330284 8.308141 4.366302 15 6 0 -1.303733 7.079560 3.447143 16 6 0 -1.463340 7.861024 5.798932 17 6 0 -2.194667 7.256144 8.036030 18 6 0 -0.876019 7.013161 7.769760 19 6 0 2.938085 4.697827 11.320203 20 6 0 0.107445 6.424295 8.696809 21 6 0 -0.143014 6.371709 10.074293 22 6 0 0.779588 5.803402 10.938319 23 6 0 1.975743 5.285392 10.427481 24 6 0 2.242376 5.339990 9.055138 25 6 0 1.310132 5.907388 8.199180 26 6 0 0.061342 9.664371 2.744310 27 6 0 1.175569 9.352826 1.966132 28 6 0 1.266261 9.841964 0.672077 29 6 0 0.287213 10.640517 0.103484 30 6 0 -0.829294 10.957352 0.870822 31 6 0 -0.919826 10.467439 2.162859 32 1 0 4.075950 11.809882 5.889645 33 1 0 0.773216 12.537885 3.458351 34 1 0 0.973107 7.974694 5.303975 35 1 0 -2.195471 8.928506 4.118931 36 1 0 -2.751167 7.051735 8.938621 37 1 0 -1.057107 6.792191 10.479411 38 1 0 0.584362 5.765828 12.003944 39 1 0 3.171336 4.937243 8.667598 40 1 0 1.505758 5.947150 7.133916 41 1 0 1.965750 8.735905 2.374019 42 1 0 0.400654 11.001993 -0.911400 43 1 0 -1.628460 11.578202 0.483459 44 1 0 -0.935169 11.038186 4.903916 45 1 0 -0.171147 10.053145 6.171762 46 1 0 -0.415888 6.478990 3.655731 47 1 0 -2.191674 6.465498 3.611388 48 1 0 -1.283268 7.386186 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828569 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455316 3.837414 5.507700 2.828131 0.000000 6 N 5.988016 5.140457 6.076784 3.061573 1.348124 7 N 7.641806 5.253107 5.409663 4.441862 2.188842 8 N 2.555499 5.214100 7.458251 2.799152 4.384668 9 N 9.343796 12.639380 13.277862 9.056306 10.180836 10 C 7.260722 5.786311 5.976521 4.017717 2.082138 11 C 6.583818 3.949161 5.078939 3.767635 1.345119 12 C 4.072386 2.987753 5.803289 2.416289 1.449873 13 C 4.022142 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723335 3.831104 5.624387 2.928295 5.027530 16 C 1.734084 4.173855 7.184818 2.957708 4.272338 17 C 1.716941 6.253120 9.556355 5.014540 5.939674 18 C 2.539520 6.282455 8.831711 4.117571 5.355941 19 C 8.188670 11.525873 12.374269 8.027286 9.185967 20 C 3.984497 7.575437 9.555078 4.800186 6.068940 21 C 4.696626 8.645702 10.900881 6.118341 7.059399 22 C 6.071652 9.877668 11.715107 7.006951 7.970204 23 C 6.755329 10.156839 11.316824 6.807275 8.011802 24 C 6.293538 9.271096 10.029351 5.656168 7.156337 25 C 4.977572 7.949327 9.075320 4.518676 6.132634 26 C 5.240886 2.369221 3.620487 2.355820 2.961571 27 C 6.417433 3.620973 2.346366 2.650668 3.586556 28 C 7.575780 4.072179 1.343947 4.036336 4.584161 29 C 7.801993 3.615414 2.349650 4.947077 5.053621 30 C 6.869146 2.344334 3.607736 4.795158 4.628927 31 C 5.549272 1.353449 4.062862 3.679165 3.618184 32 H 8.066229 6.860421 6.598642 4.739457 3.123442 33 H 6.731428 3.329355 4.888979 4.256072 2.134223 34 H 4.164952 4.768174 5.749197 0.974528 3.209965 35 H 2.834519 2.249451 6.202284 3.358482 4.122527 36 H 2.452788 7.156279 10.634272 6.078241 6.865005 37 H 4.417688 8.637358 11.406968 6.613926 7.305820 38 H 6.771035 10.732349 12.757197 8.027444 8.819006 39 H 7.120634 9.728980 9.893073 5.845981 7.486395 40 H 4.918573 7.346044 8.077802 3.670197 5.633857 41 H 6.582426 4.511668 2.585862 2.263388 3.717825 42 H 8.834452 4.505964 2.589252 5.990066 6.015981 43 H 7.292115 2.556657 4.508675 5.761253 5.358832 44 H 4.094471 2.295684 6.139028 3.359589 2.079094 45 H 3.531346 3.836738 6.740425 2.705684 2.048228 46 H 4.207429 4.672383 5.544388 2.582667 5.136408 47 H 3.481127 4.401138 6.593586 3.918719 5.940848 48 H 4.619308 3.528040 4.881540 3.307599 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442480 0.000000 9 N 9.225313 11.340933 7.628539 0.000000 10 C 1.319571 1.359510 5.769017 10.034269 0.000000 11 C 2.201634 1.320710 5.661406 11.375710 2.088905 12 C 2.435627 3.602626 3.348297 10.005553 3.475080 13 C 3.281257 4.363714 2.969710 10.016208 4.256174 14 C 4.615487 5.856806 2.477409 10.048806 5.712248 15 C 5.708839 6.853222 3.164372 10.350665 6.722714 16 C 4.748344 6.427493 1.301726 8.885641 6.007469 17 C 6.098368 8.074280 2.308077 7.753210 7.415451 18 C 5.303465 7.402549 1.381215 6.860018 6.611374 19 C 8.298988 10.466036 6.487998 1.157935 9.189732 20 C 5.692431 7.917676 2.466479 5.385868 6.926883 21 C 6.610000 8.854413 3.731793 4.830899 7.808903 22 C 7.331590 9.585826 4.877074 3.508269 8.429485 23 C 7.242165 9.464706 5.082445 2.596090 8.247737 24 C 6.414575 8.593443 4.250726 3.508515 7.415217 25 C 5.583774 7.777407 2.869307 4.832063 6.710143 26 C 3.967591 4.256078 4.434071 11.371723 4.565326 27 C 4.310278 4.309772 5.216405 11.584449 4.639186 28 C 5.374068 4.839004 6.564867 12.913089 5.452583 29 C 6.066472 5.297377 7.223492 13.976977 6.131353 30 C 5.828445 5.249869 6.683814 13.809037 6.074950 31 C 4.846295 4.746976 5.348139 12.568735 5.339818 32 H 2.099642 2.152052 6.401881 9.771620 1.080743 33 H 3.229944 2.150831 6.134022 12.303690 3.150048 34 H 3.215918 4.977421 1.977852 8.181078 4.339046 35 H 5.108565 6.101121 3.321217 10.943591 6.142781 36 H 6.974727 8.973157 3.350915 7.706357 8.280822 37 H 6.980371 9.174022 4.069001 5.637113 8.203850 38 H 8.165852 10.403348 5.836393 3.487674 9.236047 39 H 6.666055 8.739853 4.893266 3.488173 7.545967 40 H 5.160545 7.247171 2.520736 5.647836 6.257406 41 H 4.110047 4.392323 4.984848 10.808163 4.448950 42 H 7.002947 6.004039 8.298576 14.987227 6.939125 43 H 6.625234 5.927517 7.431458 14.701559 6.848200 44 H 3.264338 3.970949 4.034994 10.905913 4.128838 45 H 2.521805 4.196689 2.733849 9.136865 3.756414 46 H 5.583597 6.871993 2.968309 9.612872 6.585091 47 H 6.623976 7.853688 3.464487 10.531320 7.699993 48 H 6.029573 6.830818 4.169378 11.308687 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216324 4.762553 4.810557 3.914174 4.677909 18 C 6.681227 4.355770 4.268530 3.669722 4.344234 19 C 10.415490 8.933357 8.936732 8.922448 9.254769 20 C 7.408743 5.334214 5.287057 4.936520 5.475380 21 C 8.397888 6.367195 6.524127 6.143333 6.765164 22 C 9.284911 7.447078 7.593973 7.342798 7.879500 23 C 9.286136 7.636798 7.628243 7.536890 7.918278 24 C 8.403500 6.804587 6.607666 6.599924 6.859344 25 C 7.418949 5.607444 5.350691 5.237018 5.548705 26 C 3.205142 2.506589 1.523979 2.531173 3.006434 27 C 3.593371 3.568862 2.536984 3.623738 3.675332 28 C 4.221543 4.698874 3.806982 4.768853 4.683666 29 C 4.521239 5.054501 4.348131 5.121317 5.137273 30 C 4.213677 4.367948 3.843129 4.414486 4.679721 31 C 3.557998 3.090514 2.553822 3.112267 3.643418 32 H 3.132516 4.460998 5.181550 6.618922 7.568536 33 H 1.081515 2.856767 3.538033 4.810386 5.840133 34 H 4.350115 2.645668 1.931016 2.509189 3.071334 35 H 4.876539 2.762283 2.165304 1.092975 2.159884 36 H 8.138756 5.719087 5.868506 4.950108 5.679100 37 H 8.633191 6.514457 6.807180 6.304191 7.042457 38 H 10.123795 8.306774 8.554074 8.274226 8.860567 39 H 8.658510 7.269067 6.956818 7.080161 7.202008 40 H 6.865644 5.126996 4.638784 4.612711 4.771571 41 H 3.907220 3.820871 2.739721 3.875050 3.818978 42 H 5.344878 6.099527 5.431068 6.173096 6.106333 43 H 4.866554 5.044453 4.688199 5.085143 5.396911 44 H 2.735793 1.091203 2.188984 2.810389 4.234235 45 H 3.311974 1.091438 2.178579 2.765560 4.189094 46 H 6.001797 4.198310 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319309 6.777349 27 C 4.886683 7.252464 6.585222 10.595949 7.417492 28 C 6.136733 8.537698 7.935275 11.943188 8.798843 29 C 6.574812 8.974352 8.560526 12.967555 9.573614 30 C 5.854531 8.179449 7.946960 12.750073 9.092423 31 C 4.506644 6.814087 6.585689 11.490381 7.752084 32 H 6.803340 8.041401 7.146003 9.020367 7.254912 33 H 5.688016 7.593435 7.199361 11.312024 8.078408 34 H 2.488811 4.244435 3.228607 7.126990 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924846 7.180330 6.336996 9.863353 6.983875 42 H 7.639942 10.041094 9.638631 13.992612 10.647017 43 H 6.488369 8.720213 8.631104 13.624534 9.850647 44 H 3.342809 5.069548 4.941395 9.816872 6.063090 45 H 2.571801 3.923435 3.505987 8.053149 4.429676 46 H 2.756897 4.791142 4.174002 8.553702 5.068464 47 H 2.695053 4.494729 4.395786 9.426819 5.581142 48 H 3.437681 5.711745 5.399111 10.229151 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086514 9.048287 7.955107 6.740178 27 C 8.738879 9.656881 9.422247 8.215530 7.123204 28 C 10.120790 11.042761 10.790441 9.565369 8.493532 29 C 10.854716 11.875764 11.752167 10.585385 9.433407 30 C 10.305483 11.423931 11.461636 10.391003 9.153366 31 C 8.942552 10.082160 10.175555 9.153894 7.886948 32 H 8.055102 8.510753 8.220207 7.432485 6.915427 33 H 9.090208 10.064950 10.129832 9.235375 8.168673 34 H 5.154728 6.041340 5.872643 4.756462 3.573450 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924833 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129830 8.761530 7.499741 6.508675 42 H 11.934008 12.945454 12.795728 11.609569 10.477825 43 H 11.013547 12.184052 12.307450 11.285936 10.016277 44 H 7.009730 8.170519 8.489865 7.732973 6.498094 45 H 5.365027 6.456336 6.741791 6.029327 4.846845 46 H 6.425255 7.410915 7.280190 6.125135 4.893751 47 H 6.780482 7.934146 8.075836 7.110695 5.798445 48 H 7.825596 8.926426 8.915801 7.805234 6.523421 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244203 7.014386 7.069428 33 H 3.045276 3.540227 3.908249 3.884757 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287356 8.326456 9.605251 10.008534 9.167159 37 H 8.326591 9.166112 10.530098 11.147945 10.474991 38 H 10.060468 10.675850 12.061969 12.863587 12.365143 39 H 8.191650 8.269831 9.571518 10.685951 10.631861 40 H 5.930658 6.197875 7.548662 8.540464 8.353499 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347400 3.694105 4.800147 5.516441 5.289834 47 H 4.007579 4.730947 5.656623 5.990080 5.435397 48 H 2.667839 3.178191 3.938667 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434364 4.967827 4.926357 0.000000 35 H 2.796749 7.125200 4.719861 3.514822 0.000000 36 H 7.805882 8.862604 8.517774 5.285141 5.201968 37 H 9.093478 8.520062 9.255180 5.683768 6.805543 38 H 11.009755 9.279355 10.905209 7.065394 8.938872 39 H 9.467434 7.467832 9.521396 5.037090 8.088459 40 H 7.143380 6.521175 7.581833 2.782685 5.628296 41 H 3.371846 5.124637 4.129524 3.185817 4.516368 42 H 3.388286 7.772689 4.646772 6.937084 6.028552 43 H 2.134559 7.862621 3.941957 6.556737 4.534209 44 H 2.799890 5.165122 2.693944 3.631328 2.579789 45 H 4.099203 4.604731 3.798467 2.526328 3.094643 46 H 4.288396 7.320204 6.177631 2.623575 3.062939 47 H 4.442000 8.546110 6.759281 3.893374 2.514761 48 H 3.111585 7.776575 5.647249 3.725136 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294488 4.960164 4.302348 0.000000 40 H 4.753786 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866401 10.171778 7.449323 5.535826 42 H 11.070746 12.231029 13.937621 11.671121 9.565553 43 H 9.656042 11.097360 13.092054 11.581041 9.260705 44 H 5.955542 7.009243 8.973134 8.261367 6.070393 45 H 4.829127 5.474905 7.277790 6.601049 4.538386 46 H 5.804351 6.860893 8.438114 6.353264 4.009158 47 H 5.388517 6.968766 8.867407 7.527463 5.133019 48 H 6.710711 8.105401 9.918123 8.070720 5.680600 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522592 6.479428 6.126631 4.755405 4.377773 47 H 4.895917 6.910540 6.020041 4.915171 4.848635 48 H 3.518307 5.183454 4.621833 4.442189 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903554525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000028 0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2564 468. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000003011 -0.000001246 2 9 -0.000001053 -0.000001295 -0.000000261 3 9 0.000001001 0.000002871 0.000000898 4 8 0.000000383 0.000000879 0.000000308 5 7 -0.000002184 0.000000794 0.000000973 6 7 -0.000002100 0.000001432 0.000001125 7 7 -0.000002913 0.000002121 0.000001730 8 7 0.000000597 -0.000000692 -0.000000611 9 7 0.000001235 0.000001263 0.000000091 10 6 -0.000002526 0.000002282 0.000001574 11 6 -0.000002459 0.000001020 0.000001134 12 6 -0.000001242 -0.000000190 0.000000252 13 6 -0.000000119 -0.000000016 -0.000000090 14 6 0.000000607 -0.000000996 -0.000000574 15 6 0.000001798 -0.000000907 -0.000000870 16 6 0.000000345 -0.000001615 -0.000000755 17 6 0.000000089 -0.000002647 -0.000001115 18 6 0.000000434 -0.000001504 -0.000000713 19 6 0.000001264 0.000000734 0.000000132 20 6 0.000000647 -0.000000906 -0.000000518 21 6 0.000000250 -0.000001447 -0.000000609 22 6 0.000000390 -0.000000854 -0.000000505 23 6 0.000000878 0.000000247 -0.000000185 24 6 0.000001322 0.000000761 -0.000000105 25 6 0.000001237 0.000000154 -0.000000261 26 6 0.000000036 0.000000401 0.000000065 27 6 0.000000347 0.000001487 0.000000584 28 6 0.000000563 0.000001791 0.000000599 29 6 0.000000103 0.000001160 0.000000408 30 6 -0.000000516 0.000000093 0.000000218 31 6 -0.000000303 -0.000000394 0.000000052 32 1 -0.000002793 0.000002923 0.000001989 33 1 -0.000002553 0.000000813 0.000001043 34 1 0.000000569 0.000000559 0.000000091 35 1 0.000000114 -0.000001756 -0.000000735 36 1 0.000000032 -0.000003307 -0.000001365 37 1 -0.000000274 -0.000002237 -0.000000849 38 1 0.000000074 -0.000001265 -0.000000545 39 1 0.000001838 0.000001555 0.000000151 40 1 0.000001511 0.000000565 -0.000000200 41 1 0.000000851 0.000002032 0.000000581 42 1 0.000000120 0.000001481 0.000000561 43 1 -0.000000838 -0.000000458 0.000000023 44 1 -0.000001849 -0.000000911 0.000000155 45 1 -0.000001462 -0.000000560 0.000000177 46 1 0.000002233 -0.000000189 -0.000000721 47 1 0.000002268 -0.000001636 -0.000001296 48 1 0.000001940 -0.000000624 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000053 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 27 80 DE= -3.55D-11 DEPred=-1.62D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00262 0.00314 0.00385 0.00658 Eigenvalues --- 0.00737 0.00950 0.01028 0.01343 0.01653 Eigenvalues --- 0.01764 0.01809 0.01939 0.02032 0.02102 Eigenvalues --- 0.02148 0.02153 0.02178 0.02198 0.02198 Eigenvalues --- 0.02210 0.02214 0.02222 0.02234 0.02247 Eigenvalues --- 0.02250 0.02267 0.02270 0.02300 0.02410 Eigenvalues --- 0.02494 0.02973 0.03205 0.03858 0.04558 Eigenvalues --- 0.04972 0.05023 0.05194 0.05468 0.05574 Eigenvalues --- 0.05664 0.05915 0.06740 0.06955 0.07510 Eigenvalues --- 0.07666 0.08497 0.08746 0.09429 0.12765 Eigenvalues --- 0.14215 0.15526 0.15608 0.15953 0.15979 Eigenvalues --- 0.15985 0.15993 0.16000 0.16002 0.16008 Eigenvalues --- 0.16018 0.16042 0.16229 0.17179 0.18077 Eigenvalues --- 0.19122 0.20156 0.21582 0.21997 0.22016 Eigenvalues --- 0.22643 0.22956 0.23091 0.23516 0.23843 Eigenvalues --- 0.24155 0.24593 0.24769 0.24901 0.24955 Eigenvalues --- 0.25156 0.25216 0.25907 0.26706 0.26989 Eigenvalues --- 0.27901 0.29433 0.30329 0.30571 0.31140 Eigenvalues --- 0.33339 0.33872 0.34348 0.34564 0.34593 Eigenvalues --- 0.34690 0.34731 0.34968 0.35394 0.35492 Eigenvalues --- 0.35507 0.35521 0.35550 0.35600 0.35608 Eigenvalues --- 0.35689 0.35979 0.36191 0.36520 0.37494 Eigenvalues --- 0.39106 0.39438 0.39825 0.42136 0.42563 Eigenvalues --- 0.43073 0.44158 0.45686 0.45849 0.46266 Eigenvalues --- 0.46897 0.47040 0.47252 0.47512 0.47537 Eigenvalues --- 0.48080 0.49502 0.49945 0.51124 0.52338 Eigenvalues --- 0.52857 0.53554 0.54224 0.56254 0.59988 Eigenvalues --- 0.64705 0.68401 1.30109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.34606470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45039166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 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-3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000023 0.000004 NO Predicted change in Energy=-1.593778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947771 6.665211 2 9 0 -2.011085 10.803301 2.889623 3 9 0 2.350923 9.528683 -0.056994 4 8 0 1.107008 8.410699 4.442770 5 7 0 1.134000 11.171113 5.057331 6 7 0 2.182985 10.901949 5.860214 7 7 0 2.700921 12.556602 4.412189 8 7 0 -0.483138 7.355966 6.490741 9 7 0 3.712777 4.224521 12.038981 10 6 0 3.095355 11.756905 5.438432 11 6 0 1.461367 12.153691 4.199009 12 6 0 -0.086780 10.393097 5.138056 13 6 0 -0.044958 9.172884 4.182940 14 6 0 -1.330291 8.308148 4.366302 15 6 0 -1.303749 7.079574 3.447133 16 6 0 -1.463346 7.861017 5.798928 17 6 0 -2.194682 7.256088 8.036010 18 6 0 -0.876024 7.013147 7.769752 19 6 0 2.938098 4.697866 11.320210 20 6 0 0.107445 6.424297 8.696805 21 6 0 -0.143010 6.371725 10.074291 22 6 0 0.779596 5.803429 10.938320 23 6 0 1.975751 5.285419 10.427485 24 6 0 2.242381 5.340004 9.055140 25 6 0 1.310133 5.907390 8.199178 26 6 0 0.061339 9.664375 2.744312 27 6 0 1.175564 9.352828 1.966133 28 6 0 1.266256 9.841966 0.672078 29 6 0 0.287210 10.640523 0.103486 30 6 0 -0.829295 10.957360 0.870826 31 6 0 -0.919827 10.467447 2.162862 32 1 0 4.075963 11.809838 5.889664 33 1 0 0.773248 12.537874 3.458354 34 1 0 0.973104 7.974697 5.303977 35 1 0 -2.195477 8.928519 4.118939 36 1 0 -2.751186 7.051649 8.938592 37 1 0 -1.057103 6.792209 10.479406 38 1 0 0.584375 5.765867 12.003946 39 1 0 3.171342 4.937256 8.667602 40 1 0 1.505755 5.947141 7.133913 41 1 0 1.965744 8.735904 2.374018 42 1 0 0.400651 11.001999 -0.911397 43 1 0 -1.628460 11.578213 0.483464 44 1 0 -0.935161 11.038194 4.903915 45 1 0 -0.171154 10.053146 6.171764 46 1 0 -0.415904 6.479002 3.655710 47 1 0 -2.191690 6.465511 3.611381 48 1 0 -1.283292 7.386207 2.398960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828596 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660345 4.226028 4.800530 0.000000 5 N 5.455358 3.837422 5.507703 2.828126 0.000000 6 N 5.988050 5.140464 6.076793 3.061569 1.348124 7 N 7.641849 5.253120 5.409657 4.441847 2.188842 8 N 2.555499 5.214096 7.458246 2.799144 4.384649 9 N 9.343795 12.639371 13.277853 9.056298 10.180798 10 C 7.260758 5.786322 5.976526 4.017706 2.082139 11 C 6.583865 3.949173 5.078931 3.767622 1.345119 12 C 4.072429 2.987754 5.803289 2.416289 1.449872 13 C 4.022159 2.862969 4.883020 1.405511 2.479399 14 C 2.842661 2.978230 5.882736 2.440653 3.840158 15 C 3.723309 3.831095 5.624382 2.928299 5.027529 16 C 1.734084 4.173860 7.184816 2.957708 4.272342 17 C 1.716941 6.253138 9.556356 5.014545 5.939703 18 C 2.539520 6.282460 8.831708 4.117569 5.355941 19 C 8.188669 11.525865 12.374261 8.027279 9.185932 20 C 3.984497 7.575436 9.555073 4.800181 6.068925 21 C 4.696627 8.645694 10.900872 6.118332 7.059374 22 C 6.071653 9.877659 11.715097 7.006941 7.970173 23 C 6.755328 10.156833 11.316816 6.807268 8.011771 24 C 6.293536 9.271095 10.029347 5.656164 7.156313 25 C 4.977570 7.949328 9.075318 4.518675 6.132618 26 C 5.240900 2.369222 3.620487 2.355820 2.961574 27 C 6.417441 3.620972 2.346366 2.650668 3.586558 28 C 7.575787 4.072179 1.343947 4.036336 4.584165 29 C 7.802004 3.615414 2.349650 4.947077 5.053629 30 C 6.869162 2.344334 3.607736 4.795158 4.628936 31 C 5.549291 1.353449 4.062862 3.679165 3.618191 32 H 8.066262 6.860432 6.598649 4.739446 3.123443 33 H 6.731479 3.329371 4.888963 4.256059 2.134223 34 H 4.164960 4.768175 5.749198 0.974529 3.209952 35 H 2.834523 2.249451 6.202287 3.358483 4.122526 36 H 2.452789 7.156303 10.634274 6.078247 6.865045 37 H 4.417691 8.637346 11.406956 6.613914 7.305794 38 H 6.771037 10.732337 12.757185 8.027433 8.818970 39 H 7.120631 9.728982 9.893071 5.845980 7.486373 40 H 4.918569 7.346051 8.077803 3.670201 5.633851 41 H 6.582430 4.511668 2.585862 2.263387 3.717823 42 H 8.834462 4.505964 2.589252 5.990065 6.015989 43 H 7.292134 2.556656 4.508676 5.761253 5.358841 44 H 4.094529 2.295683 6.139022 3.359589 2.079094 45 H 3.531389 3.836735 6.740428 2.705689 2.048228 46 H 4.207407 4.672372 5.544372 2.582669 5.136405 47 H 3.481084 4.401133 6.593583 3.918721 5.940848 48 H 4.619285 3.528026 4.881541 3.307609 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481046 6.442455 0.000000 9 N 9.225263 11.340872 7.628540 0.000000 10 C 1.319571 1.359510 5.768989 10.034205 0.000000 11 C 2.201634 1.320710 5.661387 11.375664 2.088905 12 C 2.435626 3.602626 3.348286 10.005534 3.475080 13 C 3.281256 4.363708 2.969703 10.016199 4.256171 14 C 4.615483 5.856802 2.477410 10.048808 5.712243 15 C 5.708838 6.853215 3.164387 10.350687 6.722709 16 C 4.748342 6.427494 1.301726 8.885641 6.007467 17 C 6.098390 8.074308 2.308077 7.753209 7.415474 18 C 5.303457 7.402544 1.381215 6.860018 6.611365 19 C 8.298940 10.465980 6.487999 1.157935 9.189672 20 C 5.692406 7.917652 2.466479 5.385867 6.926854 21 C 6.609964 8.854380 3.731789 4.830899 7.808864 22 C 7.331546 9.585782 4.877072 3.508270 8.429435 23 C 7.242121 9.464658 5.082445 2.596090 8.247684 24 C 6.414539 8.593401 4.250729 3.508514 7.415171 25 C 5.583749 7.777377 2.869312 4.832063 6.710109 26 C 3.967596 4.256076 4.434065 11.371714 4.565328 27 C 4.310284 4.309765 5.216400 11.584440 4.639186 28 C 5.374078 4.839002 6.564862 12.913080 5.452589 29 C 6.066484 5.297384 7.223488 13.976968 6.131365 30 C 5.828456 5.249881 6.683810 13.809027 6.074963 31 C 4.846303 4.746984 5.348135 12.568726 5.339827 32 H 2.099642 2.152052 6.401850 9.771543 1.080743 33 H 3.229944 2.150831 6.134007 12.303651 3.150048 34 H 3.215901 4.977398 1.977846 8.181070 4.339024 35 H 5.108561 6.101122 3.321215 10.943588 6.142779 36 H 6.974759 8.973199 3.350915 7.706354 8.280857 37 H 6.980334 9.173990 4.068994 5.637114 8.203812 38 H 8.165804 10.403299 5.836389 3.487675 9.235992 39 H 6.666022 8.739810 4.893271 3.488172 7.545921 40 H 5.160531 7.247150 2.520745 5.647836 6.257383 41 H 4.110050 4.392307 4.984843 10.808155 4.448944 42 H 7.002960 6.004049 8.298572 14.987217 6.939139 43 H 6.625246 5.927534 7.431454 14.701550 6.848217 44 H 3.264338 3.970950 4.034990 10.905899 4.128839 45 H 2.521805 4.196690 2.733837 9.136850 3.756415 46 H 5.583595 6.871978 2.968330 9.612904 6.585082 47 H 6.623973 7.853682 3.464502 10.531344 7.699988 48 H 6.029577 6.830814 4.169392 11.308712 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827336 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956876 2.518777 1.506668 2.483358 17 C 7.216355 4.762585 4.810569 3.914175 4.677897 18 C 6.681227 4.355777 4.268531 3.669722 4.344238 19 C 10.415448 8.933340 8.936723 8.922450 9.254791 20 C 7.408727 5.334210 5.287053 4.936521 5.475393 21 C 8.397862 6.367182 6.524118 6.143330 6.765175 22 C 9.284877 7.447061 7.593962 7.342797 7.879515 23 C 9.286100 7.636783 7.628236 7.536892 7.918297 24 C 8.403470 6.804578 6.607663 6.599929 6.859365 25 C 7.418928 5.607441 5.350690 5.237024 5.548724 26 C 3.205139 2.506589 1.523980 2.531172 3.006429 27 C 3.593362 3.568862 2.536984 3.623738 3.675328 28 C 4.221538 4.698874 3.806982 4.768852 4.683660 29 C 4.521242 5.054502 4.348132 5.121316 5.137264 30 C 4.213686 4.367949 3.843130 4.414484 4.679710 31 C 3.558005 3.090514 2.553822 3.112266 3.643409 32 H 3.132517 4.460998 5.181546 6.618916 7.568531 33 H 1.081515 2.856767 3.538028 4.810387 5.840127 34 H 4.350097 2.645664 1.931016 2.509193 3.071348 35 H 4.876541 2.762280 2.165304 1.092975 2.159884 36 H 8.138801 5.719126 5.868520 4.950108 5.679083 37 H 8.633166 6.514440 6.807167 6.304185 7.042463 38 H 10.123757 8.306753 8.554061 8.274222 8.860581 39 H 8.658479 7.269061 6.956818 7.080169 7.202032 40 H 6.865631 5.127001 4.638790 4.612720 4.771590 41 H 3.907205 3.820870 2.739721 3.875050 3.818978 42 H 5.344882 6.099528 5.431069 6.173095 6.106323 43 H 4.866568 5.044454 4.688200 5.085141 5.396899 44 H 2.735795 1.091203 2.188983 2.810392 4.234235 45 H 3.311975 1.091438 2.178580 2.765558 4.189096 46 H 6.001784 4.198311 2.769941 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812165 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715931 3.024243 2.501925 3.721202 1.401056 22 C 5.973090 4.402267 3.774164 2.455044 2.421085 23 C 6.315428 5.195690 4.263943 1.438155 2.789778 24 C 5.539931 4.939386 3.765113 2.454976 2.421166 25 C 4.155725 3.758901 2.487245 3.722104 1.400458 26 C 3.861016 6.236309 5.758707 10.319301 6.777345 27 C 4.886683 7.252468 6.585220 10.595941 7.417488 28 C 6.136732 8.537703 7.935274 11.943180 8.798839 29 C 6.574812 8.974360 8.560526 12.967547 9.573610 30 C 5.854533 8.179460 7.946961 12.750065 9.092420 31 C 4.506647 6.814100 6.585691 11.490373 7.752082 32 H 6.803335 8.041420 7.145989 9.020295 7.254877 33 H 5.688025 7.593471 7.199365 11.311988 8.078396 34 H 2.488812 4.244440 3.228606 7.126983 3.829411 35 H 2.120834 4.259164 4.328746 9.803587 5.703634 36 H 3.488710 1.079882 2.209955 6.601542 2.936632 37 H 4.818118 2.734858 2.724670 4.588558 2.160833 38 H 6.861856 5.068376 4.649395 2.673600 3.405609 39 H 6.185306 5.879635 4.636446 2.673582 3.405819 40 H 3.776331 4.027451 2.685802 4.597540 2.150716 41 H 4.924845 7.180331 6.336993 9.863345 6.983870 42 H 7.639942 10.041101 9.638631 13.992603 10.647013 43 H 6.488372 8.720226 8.631106 13.624526 9.850645 44 H 3.342825 5.069590 4.941409 9.816860 6.063093 45 H 2.571808 3.923469 3.505995 8.053134 4.429672 46 H 2.756898 4.791132 4.174011 8.553732 5.068484 47 H 2.695048 4.494705 4.395786 9.426842 5.581153 48 H 3.437680 5.711733 5.399116 10.229174 6.520911 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038152 9.086504 9.048280 7.955104 6.740177 27 C 8.738870 9.656871 9.422239 8.215527 7.123202 28 C 10.120781 11.042751 10.790434 9.565365 8.493530 29 C 10.854708 11.875754 11.752160 10.585382 9.433406 30 C 10.305475 11.423921 11.461629 10.391000 9.153366 31 C 8.942544 10.082151 10.175548 9.153891 7.886948 32 H 8.055055 8.510694 8.220143 7.432430 6.915387 33 H 9.090189 10.064923 10.129802 9.235350 8.168658 34 H 5.154718 6.041330 5.872635 4.756458 3.573449 35 H 6.798237 8.069771 8.394585 7.545734 6.169674 36 H 2.924841 4.245397 5.261208 5.280060 4.283734 37 H 1.084662 2.135826 3.386934 3.876085 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326487 9.129820 8.761522 7.499737 6.508672 42 H 11.934000 12.945444 12.795721 11.609566 10.477824 43 H 11.013539 12.184042 12.307443 11.285933 10.016277 44 H 7.009724 8.170508 8.489856 7.732969 6.498096 45 H 5.365013 6.456320 6.741779 6.029322 4.846846 46 H 6.425275 7.410940 7.280219 6.125164 4.893776 47 H 6.780494 7.934162 8.075856 7.110715 5.798461 48 H 7.825606 8.926441 8.915822 7.805258 6.523441 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532943 5.462903 6.244212 7.014400 7.069442 33 H 3.045269 3.540212 3.908236 3.884754 3.429500 34 H 3.199721 3.616828 5.002712 5.884062 5.638950 35 H 2.743046 4.022254 4.969792 5.021808 4.066065 36 H 7.287368 8.326463 9.605257 10.008544 9.167175 37 H 8.326579 9.166100 10.530086 11.147933 10.474979 38 H 10.060455 10.675837 12.061957 12.863574 12.365130 39 H 8.191650 8.269830 9.571517 10.685951 10.631861 40 H 5.930663 6.197878 7.548665 8.540468 8.353504 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746684 3.990762 4.917890 4.969552 4.035288 45 H 3.457257 4.471178 5.688348 6.113846 5.417629 46 H 3.347388 3.694092 4.800131 5.516423 5.289817 47 H 4.007577 4.730945 5.656619 5.990074 5.435390 48 H 2.667836 3.178193 3.938664 4.280917 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375656 0.000000 33 H 2.971779 4.165241 0.000000 34 H 4.434365 4.967804 4.926342 0.000000 35 H 2.796751 7.125197 4.719867 3.514825 0.000000 36 H 7.805899 8.862635 8.517823 5.285147 5.201971 37 H 9.093466 8.520018 9.255161 5.683756 6.805531 38 H 11.009742 9.279291 10.905178 7.065382 8.938864 39 H 9.467434 7.467776 9.521371 5.037090 8.088464 40 H 7.143386 6.521146 7.581825 2.782691 5.628304 41 H 3.371846 5.124633 4.129504 3.185817 4.516371 42 H 3.388286 7.772706 4.646770 6.937084 6.028556 43 H 2.134559 7.862639 3.941969 6.556738 4.534211 44 H 2.799886 5.165124 2.693946 3.631327 2.579789 45 H 4.099202 4.604732 3.798468 2.526328 3.094634 46 H 4.288383 7.320194 6.177618 2.623592 3.062939 47 H 4.441996 8.546103 6.759279 3.893385 2.514763 48 H 3.111573 7.776577 5.647242 3.725153 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304633 0.000000 38 H 4.709098 2.464153 0.000000 39 H 6.294477 4.960165 4.302347 0.000000 40 H 4.753773 4.298221 4.959741 2.479162 0.000000 41 H 8.257104 8.866390 10.171766 7.449321 5.535828 42 H 11.070756 12.231017 13.937609 11.671121 9.565557 43 H 9.656060 11.097348 13.092041 11.581041 9.260711 44 H 5.955594 7.009234 8.973120 8.261365 6.070403 45 H 4.829170 5.474887 7.277770 6.601047 4.538396 46 H 5.804336 6.860908 8.438138 6.353296 4.009183 47 H 5.388485 6.968772 8.867423 7.527486 5.133035 48 H 6.710695 8.105405 9.918137 8.070749 5.680623 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966872 4.506958 0.000000 45 H 4.552399 7.169272 6.066822 1.778052 0.000000 46 H 3.522583 6.479409 6.126614 4.755405 4.377778 47 H 4.895917 6.910534 6.020034 4.915174 4.848634 48 H 3.518315 5.183443 4.621816 4.442184 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903842373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000050 -0.000008 0.000002 Rot= 1.000000 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2350 1317. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000002732 -0.000001149 2 9 -0.000000991 -0.000001351 -0.000000262 3 9 0.000000967 0.000002892 0.000000947 4 8 0.000000529 0.000000848 0.000000129 5 7 -0.000001865 0.000000687 0.000000809 6 7 -0.000001887 0.000001250 0.000001291 7 7 -0.000003045 0.000002164 0.000001784 8 7 0.000000506 -0.000001230 -0.000000594 9 7 0.000001330 0.000001205 0.000000218 10 6 -0.000002802 0.000002284 0.000001541 11 6 -0.000002248 0.000001458 0.000001074 12 6 -0.000001606 -0.000000382 0.000000296 13 6 -0.000000103 -0.000000028 0.000000150 14 6 0.000000440 -0.000001251 -0.000000603 15 6 0.000001839 -0.000000861 -0.000000884 16 6 0.000000427 -0.000001447 -0.000000784 17 6 0.000000239 -0.000002468 -0.000001096 18 6 0.000000476 -0.000001529 -0.000000679 19 6 0.000000903 0.000000946 -0.000000222 20 6 0.000000631 -0.000000893 -0.000000654 21 6 0.000000214 -0.000001427 -0.000000608 22 6 0.000000401 -0.000000933 -0.000000503 23 6 0.000001143 0.000000108 -0.000000160 24 6 0.000001391 0.000000726 0.000000125 25 6 0.000001179 0.000000219 -0.000000250 26 6 -0.000000089 0.000000333 0.000000289 27 6 0.000000680 0.000001417 0.000000298 28 6 0.000000537 0.000001850 0.000000550 29 6 0.000000026 0.000001167 0.000000531 30 6 -0.000000331 0.000000069 0.000000049 31 6 -0.000000684 -0.000000135 -0.000000054 32 1 -0.000002851 0.000002928 0.000001968 33 1 -0.000002596 0.000000788 0.000001044 34 1 0.000000441 0.000000570 0.000000127 35 1 0.000000129 -0.000001729 -0.000000755 36 1 0.000000033 -0.000003201 -0.000001343 37 1 -0.000000278 -0.000002282 -0.000000842 38 1 0.000000026 -0.000001288 -0.000000542 39 1 0.000001816 0.000001603 0.000000124 40 1 0.000001555 0.000000604 -0.000000183 41 1 0.000000875 0.000001988 0.000000632 42 1 0.000000109 0.000001469 0.000000617 43 1 -0.000000799 -0.000000494 0.000000052 44 1 -0.000001858 -0.000000883 0.000000167 45 1 -0.000001417 -0.000000578 0.000000191 46 1 0.000002255 -0.000000218 -0.000000701 47 1 0.000002287 -0.000001603 -0.000001314 48 1 0.000001942 -0.000000629 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000091 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 27 81 DE= 2.18D-11 DEPred=-1.59D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00239 0.00273 0.00337 0.00467 0.00640 Eigenvalues --- 0.00739 0.00965 0.01028 0.01362 0.01650 Eigenvalues --- 0.01768 0.01807 0.01938 0.02035 0.02102 Eigenvalues --- 0.02148 0.02154 0.02176 0.02197 0.02200 Eigenvalues --- 0.02210 0.02214 0.02221 0.02234 0.02241 Eigenvalues --- 0.02251 0.02268 0.02270 0.02305 0.02415 Eigenvalues --- 0.02494 0.02942 0.03200 0.03873 0.04560 Eigenvalues --- 0.04945 0.05030 0.05204 0.05462 0.05577 Eigenvalues --- 0.05665 0.05935 0.06747 0.07007 0.07571 Eigenvalues --- 0.07697 0.08520 0.08752 0.09439 0.12753 Eigenvalues --- 0.14352 0.15539 0.15633 0.15955 0.15977 Eigenvalues --- 0.15986 0.15996 0.15999 0.16003 0.16009 Eigenvalues --- 0.16019 0.16049 0.16240 0.17277 0.18077 Eigenvalues --- 0.19158 0.20190 0.21422 0.22009 0.22019 Eigenvalues --- 0.22654 0.22955 0.23101 0.23566 0.23887 Eigenvalues --- 0.24180 0.24577 0.24761 0.24906 0.24953 Eigenvalues --- 0.25146 0.25256 0.25911 0.26751 0.27032 Eigenvalues --- 0.27977 0.29434 0.30369 0.30595 0.31139 Eigenvalues --- 0.33353 0.33910 0.34410 0.34568 0.34601 Eigenvalues --- 0.34691 0.34733 0.34972 0.35395 0.35492 Eigenvalues --- 0.35509 0.35521 0.35549 0.35601 0.35613 Eigenvalues --- 0.35690 0.35980 0.36215 0.36541 0.37607 Eigenvalues --- 0.39116 0.39444 0.39833 0.42105 0.42563 Eigenvalues --- 0.43060 0.44109 0.45696 0.45851 0.46266 Eigenvalues --- 0.46923 0.47075 0.47259 0.47522 0.47556 Eigenvalues --- 0.48085 0.49582 0.49988 0.51308 0.52440 Eigenvalues --- 0.52860 0.53560 0.54243 0.56271 0.59986 Eigenvalues --- 0.64692 0.68416 1.30127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.57729528D-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= 2.38790227D-03 Quartic linear search produced a step of -0.67371. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 -0.00000 0.00000 1.92539 A27 1.93814 0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 0.00000 2.13713 A41 2.15794 0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 -0.00000 0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 0.00000 2.09409 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 -0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A62 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 -0.00000 0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 -0.00000 0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 -0.00000 0.00000 -0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 0.00000 2.07886 A79 2.12370 -0.00000 -0.00000 0.00000 -0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 0.00000 2.08063 A81 2.07850 0.00000 -0.00000 0.00000 0.00000 2.07850 A82 2.05549 0.00000 0.00000 -0.00000 0.00000 2.05549 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 0.00717 -0.00000 -0.00000 0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 -0.00000 0.00000 -0.00000 -3.11264 D5 1.23791 -0.00000 0.00001 -0.00000 0.00001 1.23792 D6 -0.88182 0.00000 0.00001 -0.00000 0.00001 -0.88182 D7 -2.98005 0.00000 0.00001 -0.00000 0.00001 -2.98004 D8 0.00619 0.00000 -0.00000 0.00000 0.00000 0.00619 D9 3.08477 0.00000 0.00000 -0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 -0.00000 -0.00000 0.00000 -0.00000 -3.07927 D13 0.07109 -0.00000 -0.00001 0.00000 -0.00000 0.07109 D14 -1.57164 0.00000 -0.00000 -0.00000 -0.00000 -1.57165 D15 2.57336 -0.00000 -0.00000 -0.00000 -0.00000 2.57336 D16 0.52075 0.00000 -0.00000 -0.00000 -0.00000 0.52075 D17 1.49333 0.00000 0.00001 -0.00001 -0.00000 1.49333 D18 -0.64485 0.00000 0.00001 -0.00001 -0.00000 -0.64485 D19 -2.69746 0.00000 0.00001 -0.00001 -0.00000 -2.69746 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 0.00000 -0.00000 0.00000 0.00000 0.00502 D25 3.13741 -0.00000 0.00000 -0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12763 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D112 -3.13613 0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.960650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947814 6.665228 2 9 0 -2.011088 10.803291 2.889615 3 9 0 2.350930 9.528679 -0.056991 4 8 0 1.107012 8.410706 4.442775 5 7 0 1.133995 11.171125 5.057322 6 7 0 2.182980 10.901973 5.860208 7 7 0 2.700905 12.556623 4.412176 8 7 0 -0.483137 7.355962 6.490743 9 7 0 3.712764 4.224476 12.038970 10 6 0 3.095344 11.756933 5.438424 11 6 0 1.461355 12.153701 4.198996 12 6 0 -0.086782 10.393103 5.138053 13 6 0 -0.044955 9.172886 4.182941 14 6 0 -1.330286 8.308148 4.366305 15 6 0 -1.303740 7.079569 3.447143 16 6 0 -1.463342 7.861026 5.798934 17 6 0 -2.194671 7.256127 8.036027 18 6 0 -0.876020 7.013159 7.769760 19 6 0 2.938089 4.697830 11.320202 20 6 0 0.107446 6.424297 8.696809 21 6 0 -0.143015 6.371705 10.074293 22 6 0 0.779588 5.803398 10.938318 23 6 0 1.975746 5.285395 10.427481 24 6 0 2.242381 5.339999 9.055138 25 6 0 1.310136 5.907397 8.199180 26 6 0 0.061341 9.664372 2.744311 27 6 0 1.175568 9.352826 1.966134 28 6 0 1.266261 9.841960 0.672078 29 6 0 0.287212 10.640511 0.103482 30 6 0 -0.829296 10.957347 0.870819 31 6 0 -0.919828 10.467438 2.162856 32 1 0 4.075951 11.809876 5.889656 33 1 0 0.773234 12.537876 3.458338 34 1 0 0.973106 7.974703 5.303981 35 1 0 -2.195474 8.928515 4.118938 36 1 0 -2.751173 7.051706 8.938614 37 1 0 -1.057110 6.792182 10.479410 38 1 0 0.584361 5.765820 12.003943 39 1 0 3.171344 4.937257 8.667598 40 1 0 1.505764 5.947162 7.133917 41 1 0 1.965750 8.735907 2.374023 42 1 0 0.400654 11.001984 -0.911403 43 1 0 -1.628462 11.578195 0.483453 44 1 0 -0.935167 11.038195 4.903911 45 1 0 -0.171152 10.053155 6.171762 46 1 0 -0.415895 6.478999 3.655726 47 1 0 -2.191681 6.465506 3.611393 48 1 0 -1.283281 7.386196 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828581 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660340 4.226028 4.800530 0.000000 5 N 5.455333 3.837421 5.507700 2.828128 0.000000 6 N 5.988028 5.140464 6.076791 3.061573 1.348124 7 N 7.641824 5.253118 5.409656 4.441853 2.188842 8 N 2.555499 5.214100 7.458248 2.799148 4.384663 9 N 9.343795 12.639383 13.277855 9.056305 10.180835 10 C 7.260735 5.786320 5.976525 4.017713 2.082139 11 C 6.583839 3.949171 5.078928 3.767625 1.345119 12 C 4.072404 2.987755 5.803288 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978229 5.882738 2.440653 3.840159 15 C 3.723324 3.831095 5.624386 2.928299 5.027530 16 C 1.734084 4.173858 7.184817 2.957707 4.272341 17 C 1.716941 6.253130 9.556355 5.014541 5.939689 18 C 2.539520 6.282460 8.831709 4.117570 5.355946 19 C 8.188670 11.525876 12.374263 8.027284 9.185966 20 C 3.984497 7.575440 9.555073 4.800183 6.068941 21 C 4.696626 8.645707 10.900879 6.118340 7.059403 22 C 6.071653 9.877673 11.715104 7.006949 7.970207 23 C 6.755329 10.156842 11.316818 6.807273 8.011801 24 C 6.293538 9.271097 10.029343 5.656164 7.156331 25 C 4.977571 7.949327 9.075313 4.518672 6.132628 26 C 5.240892 2.369222 3.620487 2.355820 2.961573 27 C 6.417437 3.620973 2.346366 2.650668 3.586556 28 C 7.575784 4.072179 1.343947 4.036336 4.584162 29 C 7.801998 3.615414 2.349650 4.947077 5.053625 30 C 6.869154 2.344334 3.607736 4.795158 4.628933 31 C 5.549280 1.353449 4.062862 3.679165 3.618189 32 H 8.066240 6.860430 6.598649 4.739453 3.123442 33 H 6.731452 3.329366 4.888960 4.256061 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209959 35 H 2.834520 2.249449 6.202287 3.358483 4.122526 36 H 2.452788 7.156291 10.634273 6.078243 6.865024 37 H 4.417690 8.637365 11.406968 6.613925 7.305828 38 H 6.771035 10.732356 12.757194 8.027444 8.819011 39 H 7.120633 9.728980 9.893063 5.845977 7.486387 40 H 4.918572 7.346042 8.077792 3.670190 5.633848 41 H 6.582428 4.511668 2.585862 2.263387 3.717821 42 H 8.834457 4.505964 2.589252 5.990065 6.015985 43 H 7.292124 2.556657 4.508675 5.761253 5.358839 44 H 4.094497 2.295686 6.139024 3.359589 2.079095 45 H 3.531363 3.836738 6.740426 2.705686 2.048228 46 H 4.207421 4.672373 5.544379 2.582670 5.136407 47 H 3.481109 4.401132 6.593587 3.918721 5.940848 48 H 4.619298 3.528027 4.881544 3.307607 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481065 6.442471 0.000000 9 N 9.225308 11.340922 7.628540 0.000000 10 C 1.319571 1.359510 5.769007 10.034259 0.000000 11 C 2.201634 1.320710 5.661400 11.375705 2.088905 12 C 2.435626 3.602626 3.348297 10.005557 3.475080 13 C 3.281259 4.363711 2.969708 10.016208 4.256174 14 C 4.615486 5.856804 2.477409 10.048807 5.712246 15 C 5.708841 6.853218 3.164377 10.350670 6.722714 16 C 4.748344 6.427494 1.301726 8.885641 6.007468 17 C 6.098377 8.074294 2.308077 7.753210 7.415461 18 C 5.303465 7.402550 1.381215 6.860018 6.611373 19 C 8.298983 10.466026 6.487999 1.157935 9.189722 20 C 5.692427 7.917672 2.466479 5.385868 6.926877 21 C 6.609999 8.854414 3.731792 4.830899 7.808901 22 C 7.331587 9.585824 4.877074 3.508269 8.429481 23 C 7.242159 9.464697 5.082446 2.596090 8.247727 24 C 6.414566 8.593427 4.250727 3.508515 7.415201 25 C 5.583765 7.777393 2.869308 4.832063 6.710129 26 C 3.967596 4.256077 4.434069 11.371722 4.565329 27 C 4.310283 4.309766 5.216402 11.584445 4.639187 28 C 5.374076 4.839001 6.564864 12.913085 5.452588 29 C 6.066481 5.297381 7.223490 13.976974 6.131362 30 C 5.828454 5.249878 6.683813 13.809036 6.074961 31 C 4.846302 4.746982 5.348138 12.568735 5.339826 32 H 2.099642 2.152052 6.401870 9.771605 1.080743 33 H 3.229944 2.150831 6.134018 12.303686 3.150048 34 H 3.215912 4.977408 1.977849 8.181076 4.339036 35 H 5.108562 6.101121 3.321216 10.943590 6.142779 36 H 6.974740 8.973177 3.350915 7.706356 8.280836 37 H 6.980372 9.174028 4.069000 5.637113 8.203852 38 H 8.165852 10.403350 5.836393 3.487675 9.236045 39 H 6.666043 8.739832 4.893267 3.488172 7.545948 40 H 5.160533 7.247152 2.520737 5.647836 6.257388 41 H 4.110050 4.392310 4.984845 10.808158 4.448947 42 H 7.002957 6.004045 8.298574 14.987223 6.939135 43 H 6.625244 5.927529 7.431457 14.701560 6.848213 44 H 3.264338 3.970950 4.034997 10.905921 4.128838 45 H 2.521803 4.196690 2.733850 9.136873 3.756413 46 H 5.583600 6.871985 2.968318 9.612881 6.585089 47 H 6.623977 7.853684 3.464491 10.531323 7.699992 48 H 6.029579 6.830817 4.169383 11.308694 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754949 2.547338 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956872 2.518776 1.506668 2.483359 17 C 7.216340 4.762570 4.810563 3.914175 4.677904 18 C 6.681231 4.355778 4.268531 3.669722 4.344235 19 C 10.415485 8.933362 8.936732 8.922449 9.254775 20 C 7.408743 5.334219 5.287058 4.936521 5.475383 21 C 8.397892 6.367203 6.524129 6.143334 6.765166 22 C 9.284913 7.447085 7.593974 7.342799 7.879503 23 C 9.286132 7.636802 7.628243 7.536891 7.918283 24 C 8.403490 6.804588 6.607665 6.599925 6.859350 25 C 7.418939 5.607445 5.350689 5.237019 5.548711 26 C 3.205138 2.506589 1.523980 2.531173 3.006431 27 C 3.593362 3.568861 2.536984 3.623739 3.675331 28 C 4.221535 4.698874 3.806982 4.768853 4.683663 29 C 4.521238 5.054502 4.348131 5.121317 5.137267 30 C 4.213681 4.367950 3.843130 4.414485 4.679713 31 C 3.558003 3.090515 2.553822 3.112265 3.643410 32 H 3.132516 4.460998 5.181550 6.618920 7.568537 33 H 1.081515 2.856767 3.538027 4.810385 5.840125 34 H 4.350104 2.645667 1.931017 2.509191 3.071343 35 H 4.876539 2.762280 2.165304 1.092975 2.159884 36 H 8.138779 5.719106 5.868513 4.950108 5.679092 37 H 8.633201 6.514467 6.807183 6.304192 7.042457 38 H 10.123801 8.306783 8.554076 8.274226 8.860569 39 H 8.658495 7.269066 6.956816 7.080162 7.202015 40 H 6.865629 5.126994 4.638781 4.612712 4.771578 41 H 3.907206 3.820869 2.739721 3.875051 3.818981 42 H 5.344878 6.099528 5.431069 6.173096 6.106327 43 H 4.866563 5.044454 4.688200 5.085141 5.396901 44 H 2.735796 1.091203 2.188984 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765559 4.189096 46 H 6.001788 4.198311 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861015 6.236304 5.758708 10.319308 6.777348 27 C 4.886683 7.252466 6.585221 10.595945 7.417490 28 C 6.136733 8.537700 7.935274 11.943184 8.798840 29 C 6.574812 8.974356 8.560527 12.967553 9.573613 30 C 5.854532 8.179455 7.946962 12.750073 9.092423 31 C 4.506645 6.814094 6.585691 11.490382 7.752085 32 H 6.803338 8.041408 7.145999 9.020352 7.254902 33 H 5.688021 7.593455 7.199367 11.312021 8.078409 34 H 2.488811 4.244436 3.228606 7.126988 3.829413 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488710 1.079882 2.209956 6.601545 2.936634 37 H 4.818123 2.734852 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924845 7.180330 6.336994 9.863347 6.983871 42 H 7.639942 10.041098 9.638631 13.992608 10.647015 43 H 6.488370 8.720220 8.631106 13.624535 9.850648 44 H 3.342819 5.069570 4.941407 9.816880 6.063100 45 H 2.571806 3.923453 3.505997 8.053156 4.429684 46 H 2.756898 4.791138 4.174005 8.553710 5.068471 47 H 2.695050 4.494717 4.395783 9.426821 5.581142 48 H 3.437680 5.711739 5.399112 10.229158 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038162 9.086515 9.048286 7.955104 6.740175 27 C 8.738878 9.656880 9.422243 8.215525 7.123199 28 C 10.120789 11.042759 10.790438 9.565363 8.493526 29 C 10.854717 11.875764 11.752164 10.585380 9.433403 30 C 10.305486 11.423933 11.461635 10.391000 9.153363 31 C 8.942555 10.082163 10.175555 9.153892 7.886946 32 H 8.055095 8.510745 8.220192 7.432466 6.915410 33 H 9.090216 10.064955 10.129830 9.235366 8.168666 34 H 5.154726 6.041338 5.872641 4.756459 3.573447 35 H 6.798244 8.069776 8.394588 7.545732 6.169670 36 H 2.924835 4.245393 5.261211 5.280066 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129826 8.761524 7.499734 6.508668 42 H 11.934009 12.945454 12.795725 11.609564 10.477820 43 H 11.013551 12.184055 12.307450 11.285934 10.016275 44 H 7.009742 8.170530 8.489873 7.732977 6.498098 45 H 5.365036 6.456346 6.741799 6.029332 4.846850 46 H 6.425261 7.410922 7.280199 6.125145 4.893760 47 H 6.780480 7.934145 8.075838 7.110699 5.798449 48 H 7.825598 8.926430 8.915807 7.805242 6.523428 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462905 6.244211 7.014397 7.069440 33 H 3.045267 3.540210 3.908233 3.884749 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743045 4.022254 4.969792 5.021807 4.066065 36 H 7.287362 8.326459 9.605254 10.008539 9.167167 37 H 8.326594 9.166113 10.530099 11.147948 10.474996 38 H 10.060470 10.675849 12.061968 12.863588 12.365146 39 H 8.191646 8.269824 9.571510 10.685945 10.631856 40 H 5.930653 6.197867 7.548654 8.540457 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969556 4.035292 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347392 3.694098 4.800137 5.516429 5.289822 47 H 4.007578 4.730947 5.656622 5.990077 5.435391 48 H 2.667837 3.178195 3.938667 4.280920 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375655 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967817 4.926347 0.000000 35 H 2.796750 7.125198 4.719863 3.514823 0.000000 36 H 7.805891 8.862615 8.517800 5.285142 5.201969 37 H 9.093483 8.520060 9.255194 5.683766 6.805542 38 H 11.009759 9.279349 10.905218 7.065393 8.938872 39 H 9.467431 7.467808 9.521382 5.037087 8.088459 40 H 7.143376 6.521155 7.581819 2.782680 5.628296 41 H 3.371846 5.124637 4.129503 3.185817 4.516371 42 H 3.388286 7.772702 4.646764 6.937084 6.028555 43 H 2.134559 7.862635 3.941963 6.556738 4.534210 44 H 2.799889 5.165123 2.693948 3.631328 2.579788 45 H 4.099204 4.604730 3.798469 2.526328 3.094637 46 H 4.288386 7.320203 6.177619 2.623586 3.062939 47 H 4.441996 8.546110 6.759277 3.893381 2.514763 48 H 3.111575 7.776581 5.647240 3.725147 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866400 10.171775 7.449314 5.535817 42 H 11.070751 12.231032 13.937623 11.671114 9.565545 43 H 9.656051 11.097366 13.092058 11.581037 9.260700 44 H 5.955569 7.009258 8.973147 8.261369 6.070394 45 H 4.829148 5.474916 7.277801 6.601052 4.538388 46 H 5.804345 6.860897 8.438120 6.353275 4.009169 47 H 5.388501 6.968761 8.867405 7.527469 5.133026 48 H 6.710703 8.105401 9.918126 8.070731 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966875 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522588 6.479414 6.126617 4.755405 4.377777 47 H 4.895921 6.910536 6.020034 4.915172 4.848635 48 H 3.518316 5.183447 4.621819 4.442185 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901134962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000041 0.000006 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2736 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000002929 -0.000001230 2 9 -0.000000961 -0.000001305 -0.000000247 3 9 0.000001005 0.000002849 0.000000881 4 8 0.000000456 0.000000821 0.000000208 5 7 -0.000001942 0.000000737 0.000000797 6 7 -0.000002007 0.000001352 0.000001143 7 7 -0.000002938 0.000002154 0.000001656 8 7 0.000000606 -0.000000932 -0.000000483 9 7 0.000001306 0.000001306 0.000000180 10 6 -0.000002602 0.000002186 0.000001647 11 6 -0.000002573 0.000001300 0.000001263 12 6 -0.000001458 -0.000000305 0.000000268 13 6 -0.000000128 0.000000005 0.000000080 14 6 0.000000557 -0.000001072 -0.000000593 15 6 0.000001841 -0.000000878 -0.000000867 16 6 0.000000447 -0.000001495 -0.000000738 17 6 0.000000206 -0.000002637 -0.000001124 18 6 0.000000471 -0.000001496 -0.000000744 19 6 0.000001172 0.000000719 0.000000027 20 6 0.000000595 -0.000000919 -0.000000555 21 6 0.000000187 -0.000001420 -0.000000685 22 6 0.000000308 -0.000000822 -0.000000430 23 6 0.000000989 0.000000224 -0.000000193 24 6 0.000001382 0.000000743 -0.000000159 25 6 0.000001171 0.000000179 -0.000000260 26 6 -0.000000038 0.000000366 0.000000184 27 6 0.000000519 0.000001425 0.000000433 28 6 0.000000519 0.000001832 0.000000612 29 6 0.000000066 0.000001175 0.000000468 30 6 -0.000000403 0.000000105 0.000000151 31 6 -0.000000523 -0.000000244 -0.000000005 32 1 -0.000002780 0.000002910 0.000001964 33 1 -0.000002570 0.000000818 0.000001071 34 1 0.000000458 0.000000545 0.000000065 35 1 0.000000109 -0.000001747 -0.000000760 36 1 0.000000031 -0.000003266 -0.000001355 37 1 -0.000000257 -0.000002254 -0.000000843 38 1 0.000000060 -0.000001253 -0.000000514 39 1 0.000001846 0.000001569 0.000000136 40 1 0.000001530 0.000000557 -0.000000178 41 1 0.000000840 0.000001986 0.000000587 42 1 0.000000115 0.000001485 0.000000586 43 1 -0.000000803 -0.000000456 0.000000045 44 1 -0.000001844 -0.000000899 0.000000146 45 1 -0.000001471 -0.000000576 0.000000169 46 1 0.000002253 -0.000000204 -0.000000699 47 1 0.000002276 -0.000001618 -0.000001305 48 1 0.000001937 -0.000000623 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001240 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 0.000000054 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 27 82 DE= -3.68D-11 DEPred=-3.96D-11 R= 9.30D-01 Trust test= 9.30D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00121 0.00255 0.00291 0.00422 0.00641 Eigenvalues --- 0.00751 0.00974 0.01036 0.01376 0.01652 Eigenvalues --- 0.01757 0.01820 0.01951 0.02049 0.02103 Eigenvalues --- 0.02148 0.02153 0.02175 0.02198 0.02198 Eigenvalues --- 0.02210 0.02216 0.02221 0.02234 0.02248 Eigenvalues --- 0.02254 0.02268 0.02271 0.02301 0.02413 Eigenvalues --- 0.02494 0.02942 0.03241 0.03866 0.04558 Eigenvalues --- 0.04962 0.05032 0.05221 0.05440 0.05573 Eigenvalues --- 0.05664 0.05908 0.06758 0.06998 0.07552 Eigenvalues --- 0.07665 0.08531 0.08755 0.09428 0.12783 Eigenvalues --- 0.14305 0.15511 0.15611 0.15961 0.15977 Eigenvalues --- 0.15985 0.15994 0.15999 0.16002 0.16008 Eigenvalues --- 0.16020 0.16053 0.16232 0.17326 0.18106 Eigenvalues --- 0.19043 0.20139 0.21457 0.21992 0.22037 Eigenvalues --- 0.22543 0.22960 0.23091 0.23576 0.23882 Eigenvalues --- 0.24297 0.24579 0.24779 0.24908 0.24973 Eigenvalues --- 0.25147 0.25267 0.25905 0.26750 0.27057 Eigenvalues --- 0.27952 0.29424 0.30333 0.30585 0.31164 Eigenvalues --- 0.33361 0.33899 0.34407 0.34570 0.34602 Eigenvalues --- 0.34696 0.34730 0.34981 0.35396 0.35492 Eigenvalues --- 0.35508 0.35517 0.35550 0.35601 0.35606 Eigenvalues --- 0.35692 0.35982 0.36235 0.36539 0.37552 Eigenvalues --- 0.39120 0.39480 0.39822 0.42112 0.42561 Eigenvalues --- 0.43032 0.44172 0.45696 0.45851 0.46264 Eigenvalues --- 0.46872 0.47033 0.47269 0.47515 0.47571 Eigenvalues --- 0.48083 0.49521 0.49992 0.51187 0.52301 Eigenvalues --- 0.52844 0.53555 0.54244 0.56279 0.59981 Eigenvalues --- 0.64701 0.68418 1.30141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.35035920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85275 0.14725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -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 0.000064 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.330185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947804 6.665219 2 9 0 -2.011080 10.803301 2.889629 3 9 0 2.350923 9.528686 -0.056998 4 8 0 1.107012 8.410690 4.442765 5 7 0 1.133999 11.171112 5.057325 6 7 0 2.182996 10.901950 5.860192 7 7 0 2.700896 12.556628 4.412183 8 7 0 -0.483139 7.355953 6.490737 9 7 0 3.712768 4.224510 12.038984 10 6 0 3.095351 11.756922 5.438411 11 6 0 1.461344 12.153706 4.199013 12 6 0 -0.086775 10.393086 5.138058 13 6 0 -0.044953 9.172876 4.182938 14 6 0 -1.330286 8.308140 4.366299 15 6 0 -1.303741 7.079563 3.447134 16 6 0 -1.463343 7.861016 5.798927 17 6 0 -2.194675 7.256119 8.036019 18 6 0 -0.876023 7.013152 7.769755 19 6 0 2.938090 4.697855 11.320212 20 6 0 0.107443 6.424295 8.696807 21 6 0 -0.143015 6.371718 10.074292 22 6 0 0.779589 5.803419 10.938321 23 6 0 1.975745 5.285410 10.427486 24 6 0 2.242377 5.339998 9.055142 25 6 0 1.310131 5.907387 8.199180 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175566 9.352825 1.966130 28 6 0 1.266258 9.841968 0.672077 29 6 0 0.287212 10.640529 0.103489 30 6 0 -0.829292 10.957365 0.870831 31 6 0 -0.919823 10.467446 2.162865 32 1 0 4.075964 11.809860 5.889631 33 1 0 0.773212 12.537892 3.458372 34 1 0 0.973107 7.974684 5.303970 35 1 0 -2.195472 8.928509 4.118932 36 1 0 -2.751177 7.051700 8.938606 37 1 0 -1.057109 6.792201 10.479407 38 1 0 0.584365 5.765854 12.003947 39 1 0 3.171338 4.937251 8.667604 40 1 0 1.505756 5.947141 7.133916 41 1 0 1.965745 8.735898 2.374012 42 1 0 0.400654 11.002009 -0.911393 43 1 0 -1.628455 11.578221 0.483472 44 1 0 -0.935162 11.038178 4.903927 45 1 0 -0.171138 10.053131 6.171766 46 1 0 -0.415898 6.478989 3.655719 47 1 0 -2.191684 6.465503 3.611378 48 1 0 -1.283276 7.386192 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828577 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226028 4.800531 0.000000 5 N 5.455334 3.837410 5.507701 2.828134 0.000000 6 N 5.988038 5.140452 6.076774 3.061570 1.348124 7 N 7.641823 5.253098 5.409667 4.441869 2.188842 8 N 2.555499 5.214096 7.458251 2.799150 4.384661 9 N 9.343795 12.639368 13.277864 9.056302 10.180810 10 C 7.260743 5.786304 5.976514 4.017719 2.082138 11 C 6.583833 3.949153 5.078948 3.767643 1.345119 12 C 4.072402 2.987752 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978232 5.882736 2.440653 3.840160 15 C 3.723325 3.831105 5.624385 2.928295 5.027531 16 C 1.734084 4.173856 7.184818 2.957709 4.272341 17 C 1.716941 6.253123 9.556356 5.014544 5.939685 18 C 2.539520 6.282453 8.831712 4.117572 5.355940 19 C 8.188670 11.525862 12.374271 8.027282 9.185943 20 C 3.984497 7.575431 9.555079 4.800185 6.068931 21 C 4.696625 8.645691 10.900880 6.118338 7.059384 22 C 6.071652 9.877656 11.715107 7.006947 7.970184 23 C 6.755329 10.156830 11.316826 6.807272 8.011782 24 C 6.293538 9.271091 10.029356 5.656167 7.156321 25 C 4.977571 7.949324 9.075325 4.518677 6.132624 26 C 5.240890 2.369221 3.620487 2.355820 2.961569 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584160 29 C 7.801995 3.615414 2.349650 4.947077 5.053618 30 C 6.869150 2.344334 3.607736 4.795158 4.628923 31 C 5.549277 1.353449 4.062862 3.679165 3.618181 32 H 8.066252 6.860414 6.598630 4.739457 3.123442 33 H 6.731438 3.329347 4.888999 4.256083 2.134223 34 H 4.164958 4.768174 5.749197 0.974528 3.209964 35 H 2.834520 2.249451 6.202282 3.358482 4.122526 36 H 2.452789 7.156283 10.634274 6.078246 6.865020 37 H 4.417688 8.637344 11.406965 6.613922 7.305805 38 H 6.771035 10.732335 12.757195 8.027440 8.818983 39 H 7.120633 9.728977 9.893080 5.845980 7.486380 40 H 4.918572 7.346046 8.077809 3.670199 5.633853 41 H 6.582427 4.511668 2.585862 2.263387 3.717827 42 H 8.834454 4.505964 2.589252 5.990066 6.015978 43 H 7.292120 2.556656 4.508675 5.761253 5.358827 44 H 4.094484 2.295683 6.139031 3.359589 2.079094 45 H 3.531366 3.836739 6.740425 2.705684 2.048229 46 H 4.207419 4.672384 5.544386 2.582667 5.136409 47 H 3.481111 4.401140 6.593584 3.918719 5.940849 48 H 4.619300 3.528043 4.881538 3.307599 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481067 6.442475 0.000000 9 N 9.225284 11.340907 7.628539 0.000000 10 C 1.319571 1.359510 5.769013 10.034241 0.000000 11 C 2.201634 1.320710 5.661400 11.375685 2.088905 12 C 2.435627 3.602626 3.348287 10.005530 3.475080 13 C 3.281255 4.363716 2.969706 10.016199 4.256173 14 C 4.615486 5.856806 2.477409 10.048807 5.712248 15 C 5.708837 6.853224 3.164380 10.350679 6.722714 16 C 4.748349 6.427497 1.301726 8.885641 6.007474 17 C 6.098386 8.074292 2.308077 7.753210 7.415468 18 C 5.303468 7.402551 1.381215 6.860018 6.611379 19 C 8.298962 10.466013 6.487998 1.157935 9.189708 20 C 5.692425 7.917671 2.466479 5.385867 6.926879 21 C 6.609989 8.854400 3.731791 4.830899 7.808894 22 C 7.331572 9.585808 4.877073 3.508269 8.429469 23 C 7.242144 9.464688 5.082445 2.596090 8.247718 24 C 6.414557 8.593431 4.250727 3.508515 7.415202 25 C 5.583763 7.777402 2.869309 4.832063 6.710135 26 C 3.967585 4.256077 4.434068 11.371716 4.565320 27 C 4.310270 4.309776 5.216404 11.584446 4.639180 28 C 5.374059 4.839004 6.564867 12.913087 5.452575 29 C 6.066463 5.297372 7.223491 13.976973 6.131343 30 C 5.828437 5.249861 6.683812 13.809029 6.074940 31 C 4.846288 4.746969 5.348136 12.568726 5.339810 32 H 2.099642 2.152052 6.401878 9.771591 1.080743 33 H 3.229944 2.150831 6.134016 12.303667 3.150048 34 H 3.215913 4.977423 1.977852 8.181073 4.339045 35 H 5.108565 6.101119 3.321216 10.943588 6.142780 36 H 6.974749 8.973173 3.350915 7.706356 8.280844 37 H 6.980362 9.174007 4.068998 5.637113 8.203841 38 H 8.165833 10.403326 5.836391 3.487674 9.236028 39 H 6.666034 8.739842 4.893268 3.488172 7.545951 40 H 5.160538 7.247172 2.520740 5.647836 6.257404 41 H 4.110040 4.392330 4.984848 10.808163 4.448947 42 H 7.002937 6.004034 8.298575 14.987223 6.939114 43 H 6.625226 5.927506 7.431456 14.701550 6.848189 44 H 3.264340 3.970947 4.034982 10.905887 4.128838 45 H 2.521808 4.196689 2.733836 9.136837 3.756416 46 H 5.583595 6.871997 2.968318 9.612891 6.585092 47 H 6.623976 7.853689 3.464496 10.531341 7.699994 48 H 6.029570 6.830819 4.169384 11.308701 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754951 2.547338 1.559958 0.000000 15 C 5.827345 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956868 2.518775 1.506668 2.483359 17 C 7.216332 4.762560 4.810561 3.914175 4.677906 18 C 6.681226 4.355766 4.268529 3.669722 4.344238 19 C 10.415468 8.933336 8.936724 8.922449 9.254783 20 C 7.408735 5.334202 5.287053 4.936521 5.475388 21 C 8.397872 6.367178 6.524120 6.143331 6.765171 22 C 9.284891 7.447058 7.593965 7.342797 7.879510 23 C 9.286117 7.636779 7.628236 7.536891 7.918290 24 C 8.403488 6.804571 6.607662 6.599927 6.859358 25 C 7.418942 5.607433 5.350689 5.237021 5.548717 26 C 3.205144 2.506589 1.523980 2.531173 3.006434 27 C 3.593379 3.568863 2.536984 3.623737 3.675331 28 C 4.221549 4.698875 3.806982 4.768852 4.683665 29 C 4.521240 5.054501 4.348131 5.121317 5.137273 30 C 4.213673 4.367948 3.843129 4.414486 4.679721 31 C 3.557995 3.090514 2.553822 3.112267 3.643418 32 H 3.132516 4.460998 5.181548 6.618922 7.568535 33 H 1.081515 2.856767 3.538039 4.810388 5.840138 34 H 4.350118 2.645665 1.931016 2.509191 3.071338 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138768 5.719097 5.868511 4.950108 5.679095 37 H 8.633173 6.514439 6.807172 6.304188 7.042461 38 H 10.123771 8.306752 8.554064 8.274223 8.860577 39 H 8.658499 7.269053 6.956815 7.080165 7.202023 40 H 6.865644 5.126990 4.638786 4.612716 4.771584 41 H 3.907232 3.820872 2.739721 3.875049 3.818976 42 H 5.344878 6.099528 5.431068 6.173096 6.106333 43 H 4.866548 5.044452 4.688199 5.085143 5.396912 44 H 2.735790 1.091203 2.188984 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189095 46 H 6.001802 4.198310 2.769944 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788118 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539931 4.939389 3.765114 2.454976 2.421166 25 C 4.155724 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236302 5.758706 10.319304 6.777346 27 C 4.886683 7.252466 6.585222 10.595947 7.417492 28 C 6.136733 8.537700 7.935276 11.943187 8.798843 29 C 6.574812 8.974354 8.560526 12.967552 9.573613 30 C 5.854531 8.179451 7.946959 12.750066 9.092420 31 C 4.506644 6.814089 6.585687 11.490373 7.752080 32 H 6.803347 8.041421 7.146009 9.020342 7.254909 33 H 5.688018 7.593440 7.199358 11.312003 8.078398 34 H 2.488814 4.244440 3.228610 7.126986 3.829416 35 H 2.120834 4.259162 4.328746 9.803587 5.703634 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818120 2.734853 2.724670 4.588557 2.160833 38 H 6.861857 5.068373 4.649395 2.673600 3.405609 39 H 6.185304 5.879638 4.636446 2.673582 3.405819 40 H 3.776329 4.027456 2.685803 4.597540 2.150717 41 H 4.924846 7.180332 6.336997 9.863353 6.983876 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488369 8.720214 8.631102 13.624526 9.850643 44 H 3.342807 5.069551 4.941387 9.816848 6.063076 45 H 2.571804 3.923445 3.505982 8.053122 4.429661 46 H 2.756897 4.791138 4.174007 8.553720 5.068475 47 H 2.695052 4.494723 4.395791 9.426838 5.581153 48 H 3.437681 5.711742 5.399115 10.229164 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038155 9.086507 9.048282 7.955105 6.740178 27 C 8.738875 9.656878 9.422245 8.215532 7.123206 28 C 10.120787 11.042757 10.790441 9.565371 8.493535 29 C 10.854711 11.875759 11.752164 10.585386 9.433409 30 C 10.305475 11.423922 11.461630 10.391001 9.153366 31 C 8.942544 10.082151 10.175548 9.153891 7.886947 32 H 8.055095 8.510739 8.220188 7.432470 6.915420 33 H 9.090191 10.064929 10.129814 9.235364 8.168668 34 H 5.154726 6.041336 5.872640 4.756460 3.573450 35 H 6.798240 8.069773 8.394586 7.545733 6.169672 36 H 2.924836 4.245394 5.261210 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129829 8.761530 7.499744 6.508678 42 H 11.934003 12.945449 12.795726 11.609571 10.477827 43 H 11.013538 12.184042 12.307443 11.285933 10.016276 44 H 7.009709 8.170495 8.489843 7.732955 6.498081 45 H 5.365007 6.456313 6.741767 6.029306 4.846830 46 H 6.425266 7.410929 7.280207 6.125152 4.893766 47 H 6.780493 7.934161 8.075854 7.110712 5.798459 48 H 7.825602 8.926435 8.915813 7.805247 6.523432 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462892 6.244191 7.014372 7.069415 33 H 3.045285 3.540244 3.908265 3.884767 3.429497 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743042 4.022250 4.969788 5.021804 4.066062 36 H 7.287359 8.326459 9.605254 10.008537 9.167162 37 H 8.326583 9.166107 10.530092 11.147937 10.474981 38 H 10.060459 10.675844 12.061964 12.863579 12.365132 39 H 8.191650 8.269834 9.571522 10.685955 10.631862 40 H 5.930662 6.197880 7.548669 8.540471 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969560 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347399 3.694104 4.800146 5.516441 5.289835 47 H 4.007579 4.730945 5.656622 5.990080 5.435397 48 H 2.667839 3.178190 3.938665 4.280927 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375637 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434364 4.967826 4.926363 0.000000 35 H 2.796749 7.125199 4.719858 3.514824 0.000000 36 H 7.805886 8.862629 8.517781 5.285147 5.201969 37 H 9.093467 8.520057 9.255159 5.683765 6.805536 38 H 11.009743 9.279339 10.905183 7.065390 8.938867 39 H 9.467433 7.467813 9.521389 5.037088 8.088461 40 H 7.143384 6.521172 7.581836 2.782687 5.628301 41 H 3.371846 5.124631 4.129543 3.185817 4.516367 42 H 3.388286 7.772674 4.646782 6.937084 6.028552 43 H 2.134559 7.862608 3.941954 6.556737 4.534209 44 H 2.799891 5.165123 2.693940 3.631325 2.579787 45 H 4.099204 4.604733 3.798465 2.526323 3.094646 46 H 4.288397 7.320203 6.177640 2.623580 3.062939 47 H 4.442001 8.546111 6.759284 3.893379 2.514761 48 H 3.111586 7.776572 5.647256 3.725140 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294484 4.960164 4.302348 0.000000 40 H 4.753781 4.298222 4.959741 2.479162 0.000000 41 H 8.257105 8.866399 10.171775 7.449327 5.535832 42 H 11.070748 12.231021 13.937614 11.671125 9.565560 43 H 9.656044 11.097348 13.092040 11.581041 9.260709 44 H 5.955549 7.009220 8.973107 8.261351 6.070386 45 H 4.829141 5.474886 7.277765 6.601029 4.538376 46 H 5.804345 6.860901 8.438127 6.353283 4.009173 47 H 5.388508 6.968774 8.867422 7.527482 5.133034 48 H 6.710707 8.105404 9.918131 8.070736 5.680613 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966880 4.506964 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479428 6.126632 4.755404 4.377773 47 H 4.895915 6.910540 6.020042 4.915169 4.848636 48 H 3.518304 5.183454 4.621834 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904936306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000018 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3119 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3025 2461. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000002918 -0.000001203 2 9 -0.000001027 -0.000001333 -0.000000272 3 9 0.000000991 0.000002874 0.000000936 4 8 0.000000376 0.000000920 0.000000284 5 7 -0.000002091 0.000000646 0.000000921 6 7 -0.000002186 0.000001584 0.000001179 7 7 -0.000002819 0.000002121 0.000001669 8 7 0.000000611 -0.000000911 -0.000000614 9 7 0.000001299 0.000001197 0.000000163 10 6 -0.000002574 0.000002221 0.000001640 11 6 -0.000002444 0.000001071 0.000001129 12 6 -0.000001290 -0.000000186 0.000000286 13 6 -0.000000046 -0.000000021 -0.000000028 14 6 0.000000462 -0.000001179 -0.000000621 15 6 0.000001880 -0.000000867 -0.000000874 16 6 0.000000399 -0.000001512 -0.000000721 17 6 0.000000154 -0.000002583 -0.000001142 18 6 0.000000429 -0.000001486 -0.000000742 19 6 0.000000985 0.000000917 -0.000000138 20 6 0.000000652 -0.000000897 -0.000000545 21 6 0.000000217 -0.000001459 -0.000000587 22 6 0.000000537 -0.000000962 -0.000000523 23 6 0.000001009 0.000000172 -0.000000135 24 6 0.000001389 0.000000723 0.000000125 25 6 0.000001241 0.000000204 -0.000000249 26 6 -0.000000026 0.000000388 0.000000210 27 6 0.000000485 0.000001500 0.000000459 28 6 0.000000573 0.000001828 0.000000540 29 6 0.000000040 0.000001123 0.000000501 30 6 -0.000000477 0.000000074 0.000000132 31 6 -0.000000439 -0.000000261 0.000000025 32 1 -0.000002799 0.000002932 0.000001988 33 1 -0.000002599 0.000000776 0.000000998 34 1 0.000000538 0.000000548 0.000000131 35 1 0.000000111 -0.000001742 -0.000000754 36 1 0.000000031 -0.000003273 -0.000001365 37 1 -0.000000296 -0.000002261 -0.000000868 38 1 0.000000039 -0.000001287 -0.000000578 39 1 0.000001791 0.000001602 0.000000143 40 1 0.000001510 0.000000598 -0.000000208 41 1 0.000000875 0.000002021 0.000000593 42 1 0.000000113 0.000001475 0.000000568 43 1 -0.000000811 -0.000000488 0.000000027 44 1 -0.000001847 -0.000000885 0.000000131 45 1 -0.000001457 -0.000000580 0.000000160 46 1 0.000002227 -0.000000203 -0.000000715 47 1 0.000002258 -0.000001624 -0.000001284 48 1 0.000001932 -0.000000595 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000084 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 27 83 DE= 4.32D-11 DEPred=-1.33D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00140 0.00268 0.00382 0.00419 0.00696 Eigenvalues --- 0.00787 0.00964 0.01053 0.01372 0.01656 Eigenvalues --- 0.01783 0.01821 0.01952 0.02046 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02200 Eigenvalues --- 0.02210 0.02217 0.02223 0.02234 0.02244 Eigenvalues --- 0.02249 0.02268 0.02271 0.02303 0.02417 Eigenvalues --- 0.02494 0.03050 0.03281 0.03884 0.04571 Eigenvalues --- 0.05004 0.05031 0.05302 0.05513 0.05579 Eigenvalues --- 0.05666 0.05923 0.06752 0.06991 0.07671 Eigenvalues --- 0.07754 0.08507 0.08765 0.09453 0.12788 Eigenvalues --- 0.14463 0.15531 0.15661 0.15955 0.15977 Eigenvalues --- 0.15987 0.15994 0.15999 0.16002 0.16008 Eigenvalues --- 0.16021 0.16059 0.16247 0.17278 0.18109 Eigenvalues --- 0.19113 0.20177 0.21791 0.22004 0.22057 Eigenvalues --- 0.22660 0.22967 0.23117 0.23643 0.23906 Eigenvalues --- 0.24285 0.24591 0.24786 0.24901 0.24978 Eigenvalues --- 0.25155 0.25280 0.25908 0.26839 0.26990 Eigenvalues --- 0.28009 0.29435 0.30395 0.30648 0.31161 Eigenvalues --- 0.33382 0.33975 0.34453 0.34570 0.34620 Eigenvalues --- 0.34698 0.34730 0.34976 0.35398 0.35493 Eigenvalues --- 0.35511 0.35524 0.35548 0.35604 0.35620 Eigenvalues --- 0.35693 0.35983 0.36249 0.36564 0.37670 Eigenvalues --- 0.39209 0.39498 0.39860 0.42121 0.42563 Eigenvalues --- 0.43056 0.44105 0.45720 0.45855 0.46265 Eigenvalues --- 0.46949 0.47071 0.47268 0.47536 0.47628 Eigenvalues --- 0.48087 0.49667 0.50029 0.51637 0.52423 Eigenvalues --- 0.52846 0.53567 0.54263 0.56272 0.59981 Eigenvalues --- 0.64763 0.68433 1.30181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.40592556D-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= 1.40112477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 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-0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.595121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947836 6.665236 2 9 0 -2.011089 10.803289 2.889613 3 9 0 2.350929 9.528676 -0.056992 4 8 0 1.107012 8.410708 4.442776 5 7 0 1.133993 11.171126 5.057320 6 7 0 2.182976 10.901978 5.860210 7 7 0 2.700905 12.556623 4.412175 8 7 0 -0.483138 7.355959 6.490743 9 7 0 3.712763 4.224465 12.038966 10 6 0 3.095341 11.756938 5.438427 11 6 0 1.461356 12.153700 4.198992 12 6 0 -0.086784 10.393105 5.138050 13 6 0 -0.044956 9.172887 4.182940 14 6 0 -1.330286 8.308147 4.366306 15 6 0 -1.303736 7.079565 3.447147 16 6 0 -1.463341 7.861030 5.798936 17 6 0 -2.194666 7.256147 8.036034 18 6 0 -0.876018 7.013165 7.769763 19 6 0 2.938087 4.697821 11.320199 20 6 0 0.107446 6.424297 8.696810 21 6 0 -0.143020 6.371691 10.074292 22 6 0 0.779582 5.803381 10.938316 23 6 0 1.975745 5.285389 10.427479 24 6 0 2.242385 5.340007 9.055138 25 6 0 1.310140 5.907407 8.199181 26 6 0 0.061340 9.664371 2.744310 27 6 0 1.175568 9.352825 1.966133 28 6 0 1.266260 9.841958 0.672076 29 6 0 0.287211 10.640507 0.103480 30 6 0 -0.829297 10.957344 0.870816 31 6 0 -0.919829 10.467436 2.162855 32 1 0 4.075947 11.809883 5.889662 33 1 0 0.773237 12.537871 3.458330 34 1 0 0.973106 7.974703 5.303981 35 1 0 -2.195474 8.928512 4.118936 36 1 0 -2.751167 7.051738 8.938624 37 1 0 -1.057120 6.792158 10.479410 38 1 0 0.584351 5.765791 12.003940 39 1 0 3.171351 4.937273 8.667598 40 1 0 1.505772 5.947183 7.133919 41 1 0 1.965750 8.735906 2.374023 42 1 0 0.400652 11.001979 -0.911405 43 1 0 -1.628463 11.578191 0.483450 44 1 0 -0.935168 11.038196 4.903907 45 1 0 -0.171154 10.053158 6.171760 46 1 0 -0.415891 6.478996 3.655734 47 1 0 -2.191677 6.465503 3.611395 48 1 0 -1.283273 7.386190 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455319 3.837421 5.507701 2.828126 0.000000 6 N 5.988011 5.140464 6.076797 3.061575 1.348124 7 N 7.641809 5.253119 5.409658 4.441851 2.188842 8 N 2.555499 5.214102 7.458248 2.799150 4.384668 9 N 9.343796 12.639385 13.277856 9.056306 10.180841 10 C 7.260719 5.786321 5.976531 4.017713 2.082138 11 C 6.583825 3.949172 5.078927 3.767622 1.345119 12 C 4.072390 2.987754 5.803288 2.416288 1.449873 13 C 4.022143 2.862968 4.883020 1.405511 2.479399 14 C 2.842661 2.978229 5.882737 2.440653 3.840159 15 C 3.723333 3.831098 5.624386 2.928298 5.027529 16 C 1.734084 4.173856 7.184817 2.957707 4.272338 17 C 1.716941 6.253124 9.556354 5.014538 5.939678 18 C 2.539520 6.282459 8.831709 4.117570 5.355944 19 C 8.188671 11.525878 12.374263 8.027285 9.185972 20 C 3.984498 7.575441 9.555074 4.800184 6.068943 21 C 4.696626 8.645713 10.900884 6.118345 7.059416 22 C 6.071653 9.877679 11.715108 7.006954 7.970220 23 C 6.755330 10.156844 11.316819 6.807274 8.011807 24 C 6.293539 9.271094 10.029340 5.656161 7.156328 25 C 4.977573 7.949323 9.075309 4.518668 6.132623 26 C 5.240887 2.369221 3.620487 2.355820 2.961573 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584163 29 C 7.801994 3.615414 2.349650 4.947077 5.053626 30 C 6.869148 2.344334 3.607736 4.795158 4.628933 31 C 5.549274 1.353449 4.062862 3.679165 3.618189 32 H 8.066223 6.860432 6.598658 4.739455 3.123442 33 H 6.731439 3.329367 4.888953 4.256056 2.134222 34 H 4.164950 4.768175 5.749197 0.974528 3.209960 35 H 2.834519 2.249449 6.202286 3.358483 4.122528 36 H 2.452788 7.156283 10.634271 6.078239 6.865009 37 H 4.417688 8.637375 11.406976 6.613934 7.305847 38 H 6.771035 10.732364 12.757201 8.027450 8.819029 39 H 7.120635 9.728974 9.893056 5.845970 7.486378 40 H 4.918574 7.346034 8.077784 3.670179 5.633832 41 H 6.582426 4.511668 2.585862 2.263388 3.717822 42 H 8.834453 4.505964 2.589252 5.990066 6.015986 43 H 7.292118 2.556657 4.508675 5.761253 5.358839 44 H 4.094482 2.295684 6.139024 3.359589 2.079095 45 H 3.531347 3.836736 6.740426 2.705686 2.048228 46 H 4.207428 4.672378 5.544383 2.582670 5.136407 47 H 3.481124 4.401133 6.593585 3.918721 5.940848 48 H 4.619307 3.528032 4.881540 3.307603 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481069 6.442475 0.000000 9 N 9.225315 11.340929 7.628540 0.000000 10 C 1.319571 1.359510 5.769012 10.034265 0.000000 11 C 2.201634 1.320710 5.661405 11.375711 2.088905 12 C 2.435626 3.602626 3.348302 10.005564 3.475080 13 C 3.281260 4.363711 2.969711 10.016210 4.256175 14 C 4.615487 5.856804 2.477409 10.048807 5.712247 15 C 5.708842 6.853218 3.164372 10.350662 6.722714 16 C 4.748341 6.427491 1.301726 8.885642 6.007465 17 C 6.098364 8.074281 2.308076 7.753211 7.415447 18 C 5.303461 7.402548 1.381215 6.860018 6.611369 19 C 8.298989 10.466032 6.487999 1.157935 9.189728 20 C 5.692429 7.917674 2.466479 5.385868 6.926878 21 C 6.610011 8.854427 3.731795 4.830899 7.808913 22 C 7.331600 9.585838 4.877076 3.508269 8.429493 23 C 7.242165 9.464702 5.082446 2.596090 8.247732 24 C 6.414563 8.593422 4.250725 3.508515 7.415197 25 C 5.583759 7.777385 2.869305 4.832063 6.710121 26 C 3.967599 4.256078 4.434070 11.371723 4.565332 27 C 4.310288 4.309768 5.216404 11.584446 4.639192 28 C 5.374081 4.839003 6.564866 12.913086 5.452594 29 C 6.066485 5.297384 7.223491 13.976975 6.131368 30 C 5.828457 5.249880 6.683814 13.809038 6.074964 31 C 4.846304 4.746984 5.348140 12.568737 5.339829 32 H 2.099642 2.152052 6.401874 9.771612 1.080743 33 H 3.229944 2.150831 6.134021 12.303692 3.150048 34 H 3.215915 4.977409 1.977850 8.181077 4.339038 35 H 5.108564 6.101124 3.321217 10.943591 6.142782 36 H 6.974722 8.973160 3.350915 7.706359 8.280817 37 H 6.980390 9.174048 4.069004 5.637113 8.203870 38 H 8.165869 10.403369 5.836395 3.487674 9.236064 39 H 6.666034 8.739819 4.893264 3.488172 7.545936 40 H 5.160516 7.247133 2.520732 5.647836 6.257370 41 H 4.110056 4.392311 4.984846 10.808158 4.448952 42 H 7.002961 6.004048 8.298575 14.987224 6.939141 43 H 6.625246 5.927532 7.431459 14.701562 6.848216 44 H 3.264337 3.970951 4.035003 10.905928 4.128838 45 H 2.521802 4.196689 2.733856 9.136880 3.756412 46 H 5.583601 6.871985 2.968309 9.612870 6.585090 47 H 6.623977 7.853684 3.464486 10.531316 7.699993 48 H 6.029578 6.830815 4.169378 11.308685 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956870 2.518775 1.506667 2.483359 17 C 7.216330 4.762560 4.810559 3.914174 4.677907 18 C 6.681230 4.355777 4.268531 3.669722 4.344233 19 C 10.415491 8.933368 8.936734 8.922449 9.254767 20 C 7.408745 5.334223 5.287059 4.936520 5.475379 21 C 8.397905 6.367214 6.524135 6.143336 6.765161 22 C 9.284926 7.447096 7.593980 7.342800 7.879497 23 C 9.286137 7.636808 7.628245 7.536891 7.918276 24 C 8.403486 6.804587 6.607663 6.599923 6.859344 25 C 7.418933 5.607442 5.350686 5.237016 5.548706 26 C 3.205138 2.506589 1.523979 2.531173 3.006432 27 C 3.593360 3.568861 2.536984 3.623739 3.675331 28 C 4.221534 4.698874 3.806982 4.768852 4.683664 29 C 4.521238 5.054501 4.348131 5.121317 5.137269 30 C 4.213682 4.367949 3.843129 4.414485 4.679715 31 C 3.558003 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181552 6.618921 7.568538 33 H 1.081515 2.856767 3.538025 4.810384 5.840124 34 H 4.350104 2.645669 1.931017 2.509189 3.071337 35 H 4.876541 2.762282 2.165304 1.092975 2.159884 36 H 8.138764 5.719094 5.868507 4.950107 5.679098 37 H 8.633221 6.514483 6.807193 6.304196 7.042453 38 H 10.123820 8.306798 8.554084 8.274229 8.860563 39 H 8.658484 7.269061 6.956810 7.080158 7.202008 40 H 6.865612 5.126982 4.638771 4.612706 4.771574 41 H 3.907204 3.820870 2.739721 3.875051 3.818979 42 H 5.344878 6.099527 5.431068 6.173096 6.106328 43 H 4.866564 5.044453 4.688199 5.085142 5.396905 44 H 2.735797 1.091203 2.188984 2.810392 4.234236 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001788 4.198312 2.769944 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239772 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024238 2.501925 3.721202 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319310 6.777349 27 C 4.886683 7.252464 6.585221 10.595946 7.417491 28 C 6.136732 8.537698 7.935274 11.943185 8.798841 29 C 6.574811 8.974353 8.560526 12.967554 9.573613 30 C 5.854531 8.179451 7.946961 12.750074 9.092424 31 C 4.506644 6.814089 6.585691 11.490384 7.752086 32 H 6.803335 8.041393 7.145995 9.020359 7.254902 33 H 5.688019 7.593446 7.199366 11.312026 8.078412 34 H 2.488809 4.244433 3.228606 7.126990 3.829414 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734847 2.724671 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879642 4.636446 2.673582 3.405819 40 H 3.776324 4.027461 2.685803 4.597539 2.150716 41 H 4.924845 7.180329 6.336994 9.863348 6.983872 42 H 7.639942 10.041095 9.638631 13.992610 10.647016 43 H 6.488370 8.720216 8.631106 13.624536 9.850649 44 H 3.342818 5.069561 4.941408 9.816887 6.063104 45 H 2.571803 3.923441 3.505996 8.053163 4.429687 46 H 2.756897 4.791140 4.174001 8.553699 5.068463 47 H 2.695052 4.494725 4.395784 9.426815 5.581139 48 H 3.437681 5.711743 5.399110 10.229149 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038168 9.086520 9.048288 7.955101 6.740171 27 C 8.738883 9.656884 9.422244 8.215521 7.123195 28 C 10.120795 11.042764 10.790439 9.565360 8.493523 29 C 10.854722 11.875769 11.752166 10.585377 9.433399 30 C 10.305491 11.423938 11.461637 10.390997 9.153359 31 C 8.942561 10.082168 10.175557 9.153889 7.886942 32 H 8.055106 8.510757 8.220197 7.432461 6.915402 33 H 9.090229 10.064968 10.129835 9.235362 8.168659 34 H 5.154731 6.041342 5.872642 4.756456 3.573442 35 H 6.798248 8.069780 8.394589 7.545731 6.169668 36 H 2.924831 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326498 9.129831 8.761525 7.499731 6.508664 42 H 11.934014 12.945459 12.795726 11.609560 10.477816 43 H 11.013557 12.184061 12.307452 11.285931 10.016271 44 H 7.009754 8.170542 8.489879 7.732977 6.498095 45 H 5.365049 6.456358 6.741805 6.029331 4.846847 46 H 6.425251 7.410911 7.280188 6.125136 4.893752 47 H 6.780475 7.934139 8.075833 7.110695 5.798447 48 H 7.825594 8.926424 8.915799 7.805233 6.523421 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532949 5.462912 6.244219 7.014404 7.069445 33 H 3.045263 3.540204 3.908226 3.884744 3.429491 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022253 4.969791 5.021806 4.066064 36 H 7.287357 8.326456 9.605251 10.008535 9.167162 37 H 8.326604 9.166122 10.530108 11.147957 10.475006 38 H 10.060477 10.675856 12.061976 12.863596 12.365155 39 H 8.191640 8.269817 9.571503 10.685938 10.631850 40 H 5.930644 6.197858 7.548645 8.540449 8.353485 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969554 4.035290 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694102 4.800142 5.516434 5.289827 47 H 4.007578 4.730946 5.656622 5.990076 5.435392 48 H 2.667836 3.178192 3.938665 4.280921 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375659 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967821 4.926345 0.000000 35 H 2.796750 7.125200 4.719864 3.514823 0.000000 36 H 7.805885 8.862595 8.517788 5.285139 5.201968 37 H 9.093492 8.520077 9.255214 5.683774 6.805549 38 H 11.009767 9.279368 10.905237 7.065399 8.938877 39 H 9.467425 7.467796 9.521371 5.037081 8.088456 40 H 7.143368 6.521136 7.581803 2.782669 5.628292 41 H 3.371846 5.124644 4.129497 3.185817 4.516370 42 H 3.388286 7.772710 4.646759 6.937084 6.028554 43 H 2.134559 7.862639 3.941962 6.556737 4.534209 44 H 2.799888 5.165122 2.693950 3.631330 2.579791 45 H 4.099202 4.604728 3.798470 2.526330 3.094639 46 H 4.288391 7.320205 6.177618 2.623580 3.062939 47 H 4.441996 8.546110 6.759275 3.893377 2.514761 48 H 3.111578 7.776580 5.647238 3.725140 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298221 4.959740 2.479161 0.000000 41 H 8.257101 8.866409 10.171782 7.449307 5.535808 42 H 11.070747 12.231041 13.937630 11.671107 9.565537 43 H 9.656045 11.097376 13.092067 11.581031 9.260692 44 H 5.955556 7.009276 8.973163 8.261364 6.070384 45 H 4.829133 5.474935 7.277817 6.601047 4.538377 46 H 5.804349 6.860889 8.438109 6.353266 4.009162 47 H 5.388513 6.968756 8.867397 7.527466 5.133027 48 H 6.710709 8.105399 9.918120 8.070721 5.680602 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966874 4.506960 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522591 6.479420 6.126623 4.755407 4.377776 47 H 4.895919 6.910536 6.020035 4.915173 4.848635 48 H 3.518310 5.183448 4.621824 4.442187 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903042306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000043 0.000005 -0.000001 Rot= 1.000000 -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2263 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2350 1317. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000002938 -0.000001228 2 9 -0.000000988 -0.000001301 -0.000000285 3 9 0.000001001 0.000002865 0.000000898 4 8 0.000000502 0.000000849 0.000000197 5 7 -0.000002124 0.000000855 0.000000839 6 7 -0.000001910 0.000001323 0.000001239 7 7 -0.000003067 0.000002143 0.000001748 8 7 0.000000638 -0.000000860 -0.000000487 9 7 0.000001296 0.000001262 0.000000171 10 6 -0.000002550 0.000002227 0.000001551 11 6 -0.000002467 0.000001192 0.000001118 12 6 -0.000001327 -0.000000298 0.000000247 13 6 -0.000000203 -0.000000135 0.000000135 14 6 0.000000659 -0.000000960 -0.000000567 15 6 0.000001723 -0.000000904 -0.000000871 16 6 0.000000355 -0.000001559 -0.000000739 17 6 0.000000179 -0.000002643 -0.000001113 18 6 0.000000458 -0.000001491 -0.000000741 19 6 0.000001158 0.000000771 0.000000005 20 6 0.000000549 -0.000000888 -0.000000538 21 6 0.000000198 -0.000001395 -0.000000643 22 6 0.000000262 -0.000000804 -0.000000452 23 6 0.000001016 0.000000181 -0.000000140 24 6 0.000001319 0.000000775 -0.000000239 25 6 0.000001288 0.000000106 -0.000000271 26 6 0.000000027 0.000000393 0.000000097 27 6 0.000000519 0.000001404 0.000000492 28 6 0.000000526 0.000001831 0.000000562 29 6 0.000000080 0.000001190 0.000000442 30 6 -0.000000423 0.000000081 0.000000204 31 6 -0.000000541 -0.000000225 -0.000000076 32 1 -0.000002788 0.000002909 0.000001989 33 1 -0.000002540 0.000000840 0.000001094 34 1 0.000000462 0.000000541 0.000000067 35 1 0.000000126 -0.000001747 -0.000000738 36 1 0.000000033 -0.000003279 -0.000001337 37 1 -0.000000252 -0.000002241 -0.000000830 38 1 0.000000047 -0.000001252 -0.000000502 39 1 0.000001858 0.000001555 0.000000127 40 1 0.000001538 0.000000558 -0.000000183 41 1 0.000000832 0.000002002 0.000000605 42 1 0.000000120 0.000001477 0.000000583 43 1 -0.000000824 -0.000000465 0.000000049 44 1 -0.000001874 -0.000000915 0.000000159 45 1 -0.000001499 -0.000000569 0.000000191 46 1 0.000002287 -0.000000198 -0.000000697 47 1 0.000002307 -0.000001616 -0.000001308 48 1 0.000001941 -0.000000647 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001240 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 0.000000042 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 27 84 DE= -3.68D-11 DEPred=-2.60D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00154 0.00259 0.00286 0.00418 0.00644 Eigenvalues --- 0.00745 0.00960 0.01051 0.01379 0.01655 Eigenvalues --- 0.01758 0.01811 0.01947 0.02039 0.02103 Eigenvalues --- 0.02148 0.02154 0.02178 0.02198 0.02198 Eigenvalues --- 0.02210 0.02215 0.02224 0.02234 0.02248 Eigenvalues --- 0.02251 0.02266 0.02271 0.02301 0.02415 Eigenvalues --- 0.02494 0.02952 0.03203 0.03873 0.04560 Eigenvalues --- 0.04955 0.05031 0.05194 0.05454 0.05584 Eigenvalues --- 0.05664 0.05911 0.06751 0.06969 0.07498 Eigenvalues --- 0.07696 0.08505 0.08760 0.09430 0.12759 Eigenvalues --- 0.14320 0.15541 0.15634 0.15958 0.15977 Eigenvalues --- 0.15985 0.15995 0.15999 0.16002 0.16009 Eigenvalues --- 0.16019 0.16069 0.16229 0.17254 0.18064 Eigenvalues --- 0.19052 0.20125 0.21462 0.22012 0.22033 Eigenvalues --- 0.22735 0.22955 0.23100 0.23589 0.24006 Eigenvalues --- 0.24170 0.24583 0.24772 0.24895 0.24951 Eigenvalues --- 0.25140 0.25266 0.25905 0.26811 0.27108 Eigenvalues --- 0.27923 0.29463 0.30299 0.30604 0.31083 Eigenvalues --- 0.33378 0.33891 0.34447 0.34570 0.34606 Eigenvalues --- 0.34690 0.34724 0.34970 0.35391 0.35492 Eigenvalues --- 0.35508 0.35523 0.35548 0.35602 0.35608 Eigenvalues --- 0.35694 0.35985 0.36226 0.36552 0.37544 Eigenvalues --- 0.39131 0.39499 0.39823 0.42102 0.42566 Eigenvalues --- 0.43052 0.44127 0.45685 0.45845 0.46258 Eigenvalues --- 0.46888 0.47055 0.47249 0.47510 0.47652 Eigenvalues --- 0.48088 0.49597 0.49940 0.51005 0.52350 Eigenvalues --- 0.52823 0.53562 0.54245 0.56259 0.59976 Eigenvalues --- 0.64762 0.68467 1.30249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.84539340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53514005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 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0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D6 -0.88181 0.00000 0.00000 -0.00000 -0.00000 -0.88182 D7 -2.98004 0.00000 0.00000 -0.00000 -0.00000 -2.98004 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 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0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.565565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947813 6.665224 2 9 0 -2.011083 10.803295 2.889623 3 9 0 2.350929 9.528685 -0.056993 4 8 0 1.107014 8.410697 4.442770 5 7 0 1.133995 11.171119 5.057323 6 7 0 2.182990 10.901962 5.860194 7 7 0 2.700892 12.556634 4.412178 8 7 0 -0.483138 7.355954 6.490739 9 7 0 3.712764 4.224489 12.038978 10 6 0 3.095345 11.756933 5.438411 11 6 0 1.461341 12.153709 4.199006 12 6 0 -0.086778 10.393092 5.138057 13 6 0 -0.044953 9.172880 4.182940 14 6 0 -1.330284 8.308142 4.366301 15 6 0 -1.303737 7.079563 3.447138 16 6 0 -1.463342 7.861020 5.798930 17 6 0 -2.194672 7.256127 8.036024 18 6 0 -0.876021 7.013155 7.769758 19 6 0 2.938087 4.697839 11.320207 20 6 0 0.107444 6.424294 8.696808 21 6 0 -0.143012 6.371718 10.074293 22 6 0 0.779591 5.803415 10.938321 23 6 0 1.975743 5.285400 10.427484 24 6 0 2.242374 5.339988 9.055139 25 6 0 1.310129 5.907382 8.199179 26 6 0 0.061343 9.664371 2.744312 27 6 0 1.175569 9.352826 1.966132 28 6 0 1.266261 9.841966 0.672078 29 6 0 0.287214 10.640523 0.103487 30 6 0 -0.829292 10.957357 0.870826 31 6 0 -0.919824 10.467442 2.162862 32 1 0 4.075957 11.809875 5.889634 33 1 0 0.773211 12.537889 3.458360 34 1 0 0.973108 7.974691 5.303975 35 1 0 -2.195471 8.928509 4.118933 36 1 0 -2.751173 7.051710 8.938612 37 1 0 -1.057103 6.792205 10.479410 38 1 0 0.584369 5.765849 12.003947 39 1 0 3.171332 4.937236 8.667600 40 1 0 1.505752 5.947135 7.133915 41 1 0 1.965749 8.735903 2.374018 42 1 0 0.400656 11.002000 -0.911396 43 1 0 -1.628457 11.578210 0.483464 44 1 0 -0.935167 11.038182 4.903922 45 1 0 -0.171142 10.053140 6.171765 46 1 0 -0.415893 6.478991 3.655725 47 1 0 -2.191679 6.465501 3.611384 48 1 0 -1.283273 7.386191 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226029 4.800530 0.000000 5 N 5.455329 3.837412 5.507699 2.828133 0.000000 6 N 5.988032 5.140455 6.076776 3.061572 1.348124 7 N 7.641818 5.253101 5.409661 4.441866 2.188842 8 N 2.555499 5.214098 7.458251 2.799150 4.384665 9 N 9.343795 12.639375 13.277862 9.056304 10.180826 10 C 7.260737 5.786307 5.976514 4.017718 2.082138 11 C 6.583829 3.949156 5.078941 3.767639 1.345119 12 C 4.072398 2.987753 5.803289 2.416289 1.449873 13 C 4.022147 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840160 15 C 3.723328 3.831102 5.624387 2.928296 5.027531 16 C 1.734084 4.173856 7.184818 2.957709 4.272341 17 C 1.716941 6.253123 9.556356 5.014542 5.939684 18 C 2.539520 6.282455 8.831711 4.117571 5.355943 19 C 8.188670 11.525868 12.374269 8.027284 9.185958 20 C 3.984497 7.575434 9.555078 4.800185 6.068938 21 C 4.696626 8.645696 10.900878 6.118337 7.059390 22 C 6.071653 9.877662 11.715104 7.006947 7.970194 23 C 6.755329 10.156835 11.316824 6.807274 8.011795 24 C 6.293537 9.271096 10.029354 5.656169 7.156336 25 C 4.977571 7.949328 9.075323 4.518679 6.132636 26 C 5.240889 2.369221 3.620487 2.355820 2.961569 27 C 6.417435 3.620973 2.346366 2.650668 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584159 29 C 7.801995 3.615414 2.349650 4.947077 5.053619 30 C 6.869150 2.344334 3.607736 4.795158 4.628925 31 C 5.549276 1.353449 4.062862 3.679165 3.618182 32 H 8.066246 6.860417 6.598630 4.739457 3.123442 33 H 6.731436 3.329350 4.888989 4.256078 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209965 35 H 2.834520 2.249450 6.202284 3.358483 4.122526 36 H 2.452789 7.156284 10.634273 6.078244 6.865018 37 H 4.417689 8.637349 11.406963 6.613920 7.305808 38 H 6.771035 10.732341 12.757192 8.027439 8.818992 39 H 7.120632 9.728982 9.893078 5.845984 7.486397 40 H 4.918571 7.346049 8.077808 3.670203 5.633866 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834454 4.505964 2.589252 5.990066 6.015978 43 H 7.292119 2.556656 4.508675 5.761253 5.358828 44 H 4.094481 2.295685 6.139030 3.359589 2.079094 45 H 3.531361 3.836740 6.740424 2.705684 2.048229 46 H 4.207422 4.672382 5.544386 2.582668 5.136409 47 H 3.481115 4.401137 6.593586 3.918720 5.940849 48 H 4.619302 3.528039 4.881540 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442478 0.000000 9 N 9.225303 11.340925 7.628539 0.000000 10 C 1.319571 1.359510 5.769016 10.034261 0.000000 11 C 2.201634 1.320710 5.661404 11.375701 2.088905 12 C 2.435627 3.602626 3.348292 10.005543 3.475080 13 C 3.281256 4.363714 2.969708 10.016204 4.256173 14 C 4.615487 5.856805 2.477409 10.048807 5.712248 15 C 5.708839 6.853222 3.164377 10.350673 6.722714 16 C 4.748349 6.427497 1.301726 8.885641 6.007474 17 C 6.098383 8.074291 2.308077 7.753210 7.415465 18 C 5.303470 7.402553 1.381215 6.860018 6.611380 19 C 8.298979 10.466030 6.487998 1.157935 9.189726 20 C 5.692432 7.917677 2.466479 5.385867 6.926885 21 C 6.609994 8.854406 3.731791 4.830899 7.808899 22 C 7.331581 9.585817 4.877073 3.508269 8.429478 23 C 7.242159 9.464702 5.082445 2.596090 8.247733 24 C 6.414574 8.593446 4.250727 3.508515 7.415219 25 C 5.583778 7.777413 2.869309 4.832063 6.710148 26 C 3.967587 4.256076 4.434069 11.371720 4.565321 27 C 4.310271 4.309772 5.216404 11.584447 4.639180 28 C 5.374061 4.839001 6.564866 12.913087 5.452575 29 C 6.066465 5.297371 7.223491 13.976974 6.131345 30 C 5.828439 5.249862 6.683813 13.809033 6.074943 31 C 4.846290 4.746971 5.348138 12.568731 5.339812 32 H 2.099642 2.152052 6.401881 9.771613 1.080743 33 H 3.229944 2.150831 6.134019 12.303682 3.150048 34 H 3.215915 4.977423 1.977852 8.181075 4.339046 35 H 5.108564 6.101119 3.321217 10.943589 6.142780 36 H 6.974745 8.973171 3.350915 7.706356 8.280840 37 H 6.980362 9.174010 4.068998 5.637113 8.203842 38 H 8.165840 10.403335 5.836391 3.487674 9.236035 39 H 6.666056 8.739860 4.893268 3.488172 7.545973 40 H 5.160555 7.247184 2.520740 5.647836 6.257419 41 H 4.110041 4.392324 4.984847 10.808162 4.448946 42 H 7.002939 6.004033 8.298575 14.987224 6.939115 43 H 6.625229 5.927509 7.431457 14.701555 6.848192 44 H 3.264339 3.970948 4.034987 10.905901 4.128838 45 H 2.521807 4.196689 2.733843 9.136852 3.756415 46 H 5.583597 6.871995 2.968315 9.612883 6.585092 47 H 6.623976 7.853688 3.464493 10.531330 7.699994 48 H 6.029572 6.830818 4.169382 11.308695 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827343 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956869 2.518775 1.506668 2.483359 17 C 7.216332 4.762560 4.810560 3.914175 4.677907 18 C 6.681229 4.355769 4.268530 3.669722 4.344236 19 C 10.415483 8.933348 8.936728 8.922449 9.254777 20 C 7.408742 5.334209 5.287055 4.936520 5.475385 21 C 8.397878 6.367185 6.524122 6.143332 6.765169 22 C 9.284900 7.447066 7.593967 7.342797 7.879506 23 C 9.286130 7.636790 7.628240 7.536891 7.918285 24 C 8.403502 6.804583 6.607666 6.599926 6.859351 25 C 7.418952 5.607443 5.350692 5.237021 5.548711 26 C 3.205142 2.506589 1.523980 2.531173 3.006433 27 C 3.593374 3.568862 2.536984 3.623738 3.675332 28 C 4.221544 4.698874 3.806982 4.768852 4.683666 29 C 4.521237 5.054501 4.348131 5.121317 5.137272 30 C 4.213673 4.367949 3.843130 4.414486 4.679719 31 C 3.557995 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538036 4.810386 5.840134 34 H 4.350117 2.645667 1.931016 2.509191 3.071338 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138767 5.719096 5.868510 4.950108 5.679096 37 H 8.633178 6.514443 6.807172 6.304188 7.042460 38 H 10.123781 8.306760 8.554067 8.274224 8.860573 39 H 8.658515 7.269066 6.956820 7.080164 7.202015 40 H 6.865655 5.127001 4.638789 4.612715 4.771576 41 H 3.907225 3.820871 2.739721 3.875050 3.818978 42 H 5.344876 6.099528 5.431069 6.173096 6.106332 43 H 4.866549 5.044453 4.688199 5.085142 5.396909 44 H 2.735792 1.091203 2.188984 2.810387 4.234233 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001799 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319306 6.777347 27 C 4.886683 7.252465 6.585222 10.595947 7.417492 28 C 6.136733 8.537700 7.935275 11.943186 8.798842 29 C 6.574812 8.974354 8.560526 12.967553 9.573613 30 C 5.854531 8.179451 7.946960 12.750070 9.092421 31 C 4.506644 6.814089 6.585689 11.490378 7.752082 32 H 6.803346 8.041417 7.146011 9.020362 7.254915 33 H 5.688018 7.593441 7.199361 11.312016 8.078405 34 H 2.488813 4.244438 3.228609 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180331 6.336996 9.863352 6.983875 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488370 8.720215 8.631103 13.624530 9.850645 44 H 3.342809 5.069552 4.941392 9.816861 6.063084 45 H 2.571805 3.923444 3.505986 8.053137 4.429670 46 H 2.756897 4.791139 4.174005 8.553712 5.068471 47 H 2.695052 4.494724 4.395788 9.426829 5.581148 48 H 3.437681 5.711742 5.399113 10.229158 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086509 9.048285 7.955107 6.740179 27 C 8.738875 9.656877 9.422245 8.215532 7.123206 28 C 10.120786 11.042757 10.790440 9.565371 8.493535 29 C 10.854712 11.875760 11.752165 10.585386 9.433409 30 C 10.305478 11.423925 11.461633 10.391003 9.153367 31 C 8.942547 10.082155 10.175552 9.153894 7.886949 32 H 8.055099 8.510748 8.220204 7.432489 6.915434 33 H 9.090198 10.064939 10.129826 9.235376 8.168677 34 H 5.154724 6.041336 5.872641 4.756462 3.573452 35 H 6.798241 8.069774 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261210 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761529 7.499743 6.508677 42 H 11.934004 12.945449 12.795726 11.609571 10.477827 43 H 11.013541 12.184046 12.307446 11.285936 10.016278 44 H 7.009717 8.170505 8.489855 7.732968 6.498091 45 H 5.365015 6.456323 6.741781 6.029321 4.846843 46 H 6.425262 7.410924 7.280200 6.125144 4.893758 47 H 6.780489 7.934155 8.075845 7.110702 5.798450 48 H 7.825600 8.926432 8.915807 7.805241 6.523427 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462893 6.244193 7.014375 7.069419 33 H 3.045280 3.540235 3.908256 3.884761 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287359 8.326458 9.605253 10.008537 9.167163 37 H 8.326584 9.166106 10.530091 11.147938 10.474983 38 H 10.060461 10.675844 12.061963 12.863580 12.365135 39 H 8.191653 8.269835 9.571522 10.685955 10.631864 40 H 5.930664 6.197881 7.548669 8.540470 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347398 3.694104 4.800145 5.516439 5.289832 47 H 4.007579 4.730947 5.656623 5.990080 5.435396 48 H 2.667838 3.178191 3.938667 4.280926 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967827 4.926361 0.000000 35 H 2.796749 7.125199 4.719858 3.514824 0.000000 36 H 7.805886 8.862624 8.517782 5.285144 5.201969 37 H 9.093470 8.520056 9.255165 5.683763 6.805538 38 H 11.009747 9.279346 10.905193 7.065389 8.938868 39 H 9.467437 7.467838 9.521402 5.037092 8.088461 40 H 7.143386 6.521189 7.581844 2.782692 5.628300 41 H 3.371846 5.124630 4.129534 3.185817 4.516368 42 H 3.388286 7.772677 4.646776 6.937084 6.028553 43 H 2.134558 7.862612 3.941954 6.556737 4.534209 44 H 2.799891 5.165123 2.693942 3.631326 2.579786 45 H 4.099204 4.604733 3.798466 2.526325 3.094645 46 H 4.288395 7.320204 6.177635 2.623580 3.062939 47 H 4.441999 8.546111 6.759281 3.893378 2.514761 48 H 3.111583 7.776573 5.647251 3.725140 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304621 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298222 4.959740 2.479162 0.000000 41 H 8.257104 8.866396 10.171773 7.449327 5.535832 42 H 11.070749 12.231022 13.937615 11.671125 9.565559 43 H 9.656045 11.097352 13.092045 11.581044 9.260710 44 H 5.955549 7.009227 8.973117 8.261365 6.070396 45 H 4.829139 5.474891 7.277775 6.601045 4.538390 46 H 5.804346 6.860899 8.438122 6.353274 4.009164 47 H 5.388509 6.968772 8.867416 7.527470 5.133023 48 H 6.710707 8.105404 9.918128 8.070729 5.680606 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479425 6.126628 4.755404 4.377774 47 H 4.895918 6.910540 6.020040 4.915169 4.848636 48 H 3.518308 5.183453 4.621831 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903123672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000036 -0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3374. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2267 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3374. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2028 1037. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000002904 -0.000001176 2 9 -0.000001047 -0.000001305 -0.000000253 3 9 0.000001012 0.000002866 0.000000894 4 8 0.000000339 0.000000891 0.000000296 5 7 -0.000002037 0.000000515 0.000000967 6 7 -0.000002310 0.000001668 0.000001052 7 7 -0.000002645 0.000002196 0.000001655 8 7 0.000000534 -0.000000921 -0.000000730 9 7 0.000001226 0.000001268 0.000000088 10 6 -0.000002537 0.000002176 0.000001666 11 6 -0.000002631 0.000001024 0.000001280 12 6 -0.000001285 -0.000000153 0.000000272 13 6 -0.000000042 0.000000051 -0.000000078 14 6 0.000000479 -0.000001168 -0.000000620 15 6 0.000001873 -0.000000872 -0.000000887 16 6 0.000000526 -0.000001532 -0.000000668 17 6 0.000000082 -0.000002566 -0.000001080 18 6 0.000000446 -0.000001473 -0.000000792 19 6 0.000001316 0.000000698 0.000000183 20 6 0.000000689 -0.000000941 -0.000000537 21 6 0.000000210 -0.000001466 -0.000000571 22 6 0.000000316 -0.000000895 -0.000000468 23 6 0.000000880 0.000000260 -0.000000243 24 6 0.000001417 0.000000770 -0.000000081 25 6 0.000001196 0.000000230 -0.000000300 26 6 0.000000002 0.000000366 0.000000150 27 6 0.000000353 0.000001525 0.000000550 28 6 0.000000565 0.000001809 0.000000605 29 6 0.000000071 0.000001138 0.000000448 30 6 -0.000000503 0.000000104 0.000000151 31 6 -0.000000283 -0.000000391 0.000000099 32 1 -0.000002788 0.000002946 0.000001981 33 1 -0.000002604 0.000000810 0.000000963 34 1 0.000000536 0.000000558 0.000000078 35 1 0.000000117 -0.000001756 -0.000000747 36 1 0.000000034 -0.000003259 -0.000001362 37 1 -0.000000298 -0.000002284 -0.000000865 38 1 0.000000048 -0.000001315 -0.000000550 39 1 0.000001856 0.000001600 0.000000150 40 1 0.000001532 0.000000615 -0.000000178 41 1 0.000000864 0.000002023 0.000000572 42 1 0.000000112 0.000001482 0.000000561 43 1 -0.000000828 -0.000000466 0.000000014 44 1 -0.000001811 -0.000000909 0.000000152 45 1 -0.000001465 -0.000000570 0.000000125 46 1 0.000002219 -0.000000195 -0.000000715 47 1 0.000002263 -0.000001632 -0.000001293 48 1 0.000001933 -0.000000615 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000079 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 27 85 DE= 2.14D-11 DEPred=-9.57D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00267 0.00398 0.00518 0.00684 Eigenvalues --- 0.00778 0.00956 0.01102 0.01412 0.01655 Eigenvalues --- 0.01775 0.01809 0.01945 0.02045 0.02102 Eigenvalues --- 0.02149 0.02155 0.02184 0.02198 0.02201 Eigenvalues --- 0.02210 0.02216 0.02224 0.02234 0.02248 Eigenvalues --- 0.02258 0.02269 0.02274 0.02310 0.02420 Eigenvalues --- 0.02494 0.03018 0.03213 0.03890 0.04573 Eigenvalues --- 0.05037 0.05063 0.05322 0.05500 0.05587 Eigenvalues --- 0.05667 0.05938 0.06757 0.06970 0.07762 Eigenvalues --- 0.07840 0.08516 0.08772 0.09475 0.12806 Eigenvalues --- 0.14743 0.15554 0.15732 0.15957 0.15977 Eigenvalues --- 0.15988 0.15995 0.15999 0.16002 0.16009 Eigenvalues --- 0.16024 0.16060 0.16263 0.17349 0.18136 Eigenvalues --- 0.19145 0.20246 0.21754 0.22015 0.22072 Eigenvalues --- 0.22691 0.22976 0.23121 0.23669 0.23970 Eigenvalues --- 0.24322 0.24592 0.24779 0.24903 0.24975 Eigenvalues --- 0.25137 0.25264 0.25908 0.26919 0.27031 Eigenvalues --- 0.28131 0.29455 0.30423 0.30745 0.31117 Eigenvalues --- 0.33387 0.34057 0.34512 0.34570 0.34674 Eigenvalues --- 0.34724 0.34760 0.34976 0.35394 0.35493 Eigenvalues --- 0.35512 0.35531 0.35548 0.35605 0.35646 Eigenvalues --- 0.35693 0.35988 0.36317 0.36586 0.37823 Eigenvalues --- 0.39161 0.39496 0.39892 0.42114 0.42557 Eigenvalues --- 0.43069 0.44158 0.45760 0.45856 0.46271 Eigenvalues --- 0.46991 0.47124 0.47276 0.47565 0.47606 Eigenvalues --- 0.48095 0.49766 0.50043 0.51977 0.52637 Eigenvalues --- 0.52996 0.53571 0.54256 0.56285 0.59985 Eigenvalues --- 0.64892 0.68611 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.34558119D-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= 1.39247430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.551401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947836 6.665236 2 9 0 -2.011088 10.803292 2.889615 3 9 0 2.350924 9.528672 -0.056996 4 8 0 1.107010 8.410705 4.442773 5 7 0 1.133999 11.171121 5.057319 6 7 0 2.182979 10.901971 5.860212 7 7 0 2.700914 12.556615 4.412176 8 7 0 -0.483139 7.355960 6.490743 9 7 0 3.712766 4.224475 12.038968 10 6 0 3.095346 11.756929 5.438429 11 6 0 1.461364 12.153695 4.198992 12 6 0 -0.086781 10.393103 5.138050 13 6 0 -0.044957 9.172886 4.182939 14 6 0 -1.330288 8.308148 4.366306 15 6 0 -1.303742 7.079567 3.447147 16 6 0 -1.463342 7.861031 5.798936 17 6 0 -2.194668 7.256147 8.036033 18 6 0 -0.876019 7.013165 7.769763 19 6 0 2.938090 4.697829 11.320200 20 6 0 0.107446 6.424298 8.696810 21 6 0 -0.143029 6.371674 10.074290 22 6 0 0.779574 5.803366 10.938314 23 6 0 1.975746 5.285394 10.427480 24 6 0 2.242395 5.340030 9.055141 25 6 0 1.310150 5.907428 8.199184 26 6 0 0.061339 9.664370 2.744309 27 6 0 1.175565 9.352822 1.966131 28 6 0 1.266256 9.841955 0.672074 29 6 0 0.287208 10.640507 0.103479 30 6 0 -0.829298 10.957346 0.870817 31 6 0 -0.919829 10.467437 2.162855 32 1 0 4.075952 11.809872 5.889665 33 1 0 0.773248 12.537866 3.458328 34 1 0 0.973104 7.974701 5.303979 35 1 0 -2.195475 8.928515 4.118937 36 1 0 -2.751168 7.051738 8.938624 37 1 0 -1.057137 6.792124 10.479406 38 1 0 0.584335 5.765762 12.003936 39 1 0 3.171369 4.937312 8.667603 40 1 0 1.505789 5.947218 7.133924 41 1 0 1.965746 8.735902 2.374019 42 1 0 0.400649 11.001980 -0.911406 43 1 0 -1.628463 11.578195 0.483452 44 1 0 -0.935164 11.038198 4.903907 45 1 0 -0.171151 10.053157 6.171759 46 1 0 -0.415899 6.478995 3.655733 47 1 0 -2.191685 6.465507 3.611395 48 1 0 -1.283280 7.386193 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455321 3.837422 5.507701 2.828126 0.000000 6 N 5.988012 5.140465 6.076800 3.061577 1.348124 7 N 7.641811 5.253122 5.409661 4.441851 2.188842 8 N 2.555499 5.214101 7.458249 2.799150 4.384665 9 N 9.343797 12.639383 13.277856 9.056305 10.180833 10 C 7.260720 5.786323 5.976537 4.017715 2.082138 11 C 6.583828 3.949174 5.078926 3.767622 1.345119 12 C 4.072393 2.987753 5.803288 2.416289 1.449873 13 C 4.022144 2.862968 4.883019 1.405511 2.479399 14 C 2.842661 2.978229 5.882737 2.440653 3.840159 15 C 3.723331 3.831098 5.624386 2.928297 5.027529 16 C 1.734084 4.173856 7.184817 2.957706 4.272338 17 C 1.716941 6.253124 9.556354 5.014539 5.939679 18 C 2.539520 6.282459 8.831710 4.117570 5.355943 19 C 8.188672 11.525876 12.374264 8.027285 9.185964 20 C 3.984498 7.575440 9.555075 4.800184 6.068940 21 C 4.696625 8.645718 10.900890 6.118352 7.059426 22 C 6.071652 9.877683 11.715114 7.006959 7.970227 23 C 6.755330 10.156842 11.316819 6.807274 8.011800 24 C 6.293540 9.271087 10.029334 5.656154 7.156308 25 C 4.977574 7.949316 9.075303 4.518659 6.132602 26 C 5.240888 2.369221 3.620487 2.355820 2.961573 27 C 6.417434 3.620972 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584163 29 C 7.801995 3.615414 2.349650 4.947077 5.053626 30 C 6.869149 2.344334 3.607736 4.795158 4.628934 31 C 5.549275 1.353449 4.062862 3.679164 3.618190 32 H 8.066224 6.860434 6.598665 4.739457 3.123442 33 H 6.731443 3.329370 4.888949 4.256053 2.134222 34 H 4.164951 4.768174 5.749197 0.974528 3.209958 35 H 2.834518 2.249450 6.202286 3.358482 4.122528 36 H 2.452787 7.156283 10.634271 6.078240 6.865010 37 H 4.417687 8.637385 11.406987 6.613946 7.305869 38 H 6.771034 10.732371 12.757210 8.027459 8.819043 39 H 7.120636 9.728963 9.893045 5.845957 7.486348 40 H 4.918577 7.346022 8.077772 3.670161 5.633798 41 H 6.582426 4.511668 2.585862 2.263388 3.717822 42 H 8.834453 4.505964 2.589252 5.990066 6.015986 43 H 7.292119 2.556657 4.508675 5.761253 5.358840 44 H 4.094486 2.295684 6.139023 3.359589 2.079095 45 H 3.531350 3.836736 6.740426 2.705686 2.048228 46 H 4.207426 4.672378 5.544384 2.582670 5.136407 47 H 3.481121 4.401132 6.593585 3.918721 5.940848 48 H 4.619305 3.528031 4.881540 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442472 0.000000 9 N 9.225304 11.340916 7.628540 0.000000 10 C 1.319571 1.359510 5.769008 10.034251 0.000000 11 C 2.201634 1.320710 5.661402 11.375701 2.088905 12 C 2.435626 3.602627 3.348301 10.005559 3.475080 13 C 3.281261 4.363712 2.969710 10.016209 4.256176 14 C 4.615487 5.856805 2.477409 10.048807 5.712248 15 C 5.708843 6.853219 3.164374 10.350667 6.722715 16 C 4.748340 6.427491 1.301726 8.885642 6.007464 17 C 6.098363 8.074282 2.308076 7.753212 7.415446 18 C 5.303459 7.402546 1.381215 6.860019 6.611366 19 C 8.298979 10.466020 6.487999 1.157935 9.189716 20 C 5.692424 7.917669 2.466479 5.385868 6.926872 21 C 6.610020 8.854437 3.731796 4.830899 7.808922 22 C 7.331606 9.585844 4.877077 3.508269 8.429500 23 C 7.242156 9.464692 5.082446 2.596090 8.247721 24 C 6.414538 8.593397 4.250724 3.508515 7.415169 25 C 5.583734 7.777361 2.869303 4.832064 6.710094 26 C 3.967602 4.256081 4.434070 11.371722 4.565335 27 C 4.310291 4.309770 5.216404 11.584446 4.639197 28 C 5.374085 4.839006 6.564866 12.913085 5.452599 29 C 6.066488 5.297388 7.223491 13.976975 6.131372 30 C 5.828459 5.249884 6.683814 13.809037 6.074968 31 C 4.846306 4.746987 5.348139 12.568736 5.339832 32 H 2.099642 2.152052 6.401870 9.771596 1.080743 33 H 3.229944 2.150831 6.134019 12.303683 3.150048 34 H 3.215914 4.977407 1.977850 8.181077 4.339037 35 H 5.108564 6.101125 3.321217 10.943591 6.142782 36 H 6.974721 8.973160 3.350915 7.706361 8.280817 37 H 6.980413 9.174072 4.069007 5.637112 8.203894 38 H 8.165884 10.403385 5.836397 3.487674 9.236079 39 H 6.665997 8.739781 4.893261 3.488173 7.545895 40 H 5.160476 7.247094 2.520728 5.647836 6.257327 41 H 4.110059 4.392312 4.984846 10.808159 4.448956 42 H 7.002964 6.004052 8.298575 14.987224 6.939145 43 H 6.625248 5.927536 7.431458 14.701561 6.848220 44 H 3.264336 3.970951 4.035003 10.905923 4.128837 45 H 2.521800 4.196689 2.733854 9.136875 3.756410 46 H 5.583602 6.871986 2.968311 9.612875 6.585092 47 H 6.623978 7.853686 3.464488 10.531323 7.699994 48 H 6.029579 6.830817 4.169379 11.308689 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956870 2.518775 1.506667 2.483359 17 C 7.216331 4.762562 4.810559 3.914174 4.677907 18 C 6.681229 4.355777 4.268532 3.669722 4.344234 19 C 10.415482 8.933364 8.936733 8.922450 9.254771 20 C 7.408742 5.334221 5.287059 4.936521 5.475381 21 C 8.397915 6.367223 6.524141 6.143338 6.765161 22 C 9.284933 7.447102 7.593985 7.342802 7.879498 23 C 9.286130 7.636804 7.628245 7.536891 7.918279 24 C 8.403465 6.804573 6.607656 6.599922 6.859350 25 C 7.418912 5.607427 5.350678 5.237015 5.548712 26 C 3.205138 2.506589 1.523979 2.531173 3.006432 27 C 3.593360 3.568861 2.536984 3.623739 3.675331 28 C 4.221535 4.698873 3.806981 4.768853 4.683664 29 C 4.521239 5.054501 4.348131 5.121317 5.137269 30 C 4.213684 4.367948 3.843129 4.414485 4.679716 31 C 3.558005 3.090514 2.553821 3.112266 3.643413 32 H 3.132516 4.460998 5.181553 6.618922 7.568540 33 H 1.081515 2.856767 3.538024 4.810384 5.840123 34 H 4.350102 2.645668 1.931017 2.509190 3.071339 35 H 4.876543 2.762282 2.165304 1.092975 2.159884 36 H 8.138766 5.719095 5.868508 4.950107 5.679097 37 H 8.633244 6.514502 6.807205 6.304200 7.042451 38 H 10.123835 8.306810 8.554092 8.274231 8.860562 39 H 8.658451 7.269040 6.956798 7.080156 7.202016 40 H 6.865577 5.126957 4.638756 4.612703 4.771583 41 H 3.907203 3.820870 2.739721 3.875051 3.818979 42 H 5.344879 6.099527 5.431068 6.173096 6.106329 43 H 4.866567 5.044453 4.688199 5.085142 5.396905 44 H 2.735797 1.091202 2.188984 2.810393 4.234237 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001788 4.198312 2.769945 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169613 1.092012 48 H 5.788110 4.239772 2.812162 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024236 2.501925 3.721202 1.401056 22 C 5.973095 4.402263 3.774165 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939394 3.765115 2.454976 2.421167 25 C 4.155720 3.758910 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758708 10.319309 6.777349 27 C 4.886682 7.252464 6.585221 10.595946 7.417491 28 C 6.136732 8.537699 7.935275 11.943184 8.798841 29 C 6.574811 8.974354 8.560527 12.967553 9.573613 30 C 5.854531 8.179452 7.946961 12.750073 9.092424 31 C 4.506644 6.814090 6.585691 11.490382 7.752085 32 H 6.803334 8.041392 7.145991 9.020344 7.254895 33 H 5.688019 7.593449 7.199366 11.312018 8.078409 34 H 2.488809 4.244434 3.228606 7.126989 3.829414 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818129 2.734843 2.724671 4.588556 2.160833 38 H 6.861863 5.068368 4.649395 2.673600 3.405609 39 H 6.185299 5.879645 4.636446 2.673583 3.405819 40 H 3.776322 4.027465 2.685804 4.597540 2.150716 41 H 4.924845 7.180329 6.336995 9.863349 6.983873 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488370 8.720216 8.631106 13.624535 9.850649 44 H 3.342819 5.069564 4.941408 9.816883 6.063103 45 H 2.571803 3.923443 3.505996 8.053159 4.429685 46 H 2.756897 4.791140 4.174002 8.553704 5.068465 47 H 2.695053 4.494724 4.395785 9.426821 5.581142 48 H 3.437681 5.711742 5.399111 10.229153 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038174 9.086525 9.048287 7.955094 6.740164 27 C 8.738889 9.656890 9.422244 8.215515 7.123188 28 C 10.120801 11.042769 10.790438 9.565354 8.493516 29 C 10.854728 11.875774 11.752165 10.585371 9.433392 30 C 10.305497 11.423943 11.461636 10.390991 9.153353 31 C 8.942566 10.082173 10.175556 9.153883 7.886935 32 H 8.055116 8.510763 8.220185 7.432430 6.915373 33 H 9.090239 10.064975 10.129828 9.235342 8.168640 34 H 5.154737 6.041347 5.872642 4.756449 3.573434 35 H 6.798250 8.069781 8.394589 7.545729 6.169666 36 H 2.924827 4.245390 5.261215 5.280076 4.283751 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326505 9.129837 8.761526 7.499725 6.508657 42 H 11.934020 12.945464 12.795726 11.609555 10.477810 43 H 11.013562 12.184065 12.307451 11.285925 10.016265 44 H 7.009763 8.170548 8.489876 7.732964 6.498083 45 H 5.365059 6.456365 6.741801 6.029317 4.846831 46 H 6.425251 7.410912 7.280193 6.125143 4.893760 47 H 6.780472 7.934138 8.075838 7.110706 5.798457 48 H 7.825594 8.926425 8.915802 7.805238 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532953 5.462917 6.244225 7.014410 7.069449 33 H 3.045262 3.540200 3.908223 3.884742 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743045 4.022253 4.969791 5.021806 4.066064 36 H 7.287357 8.326457 9.605252 10.008535 9.167162 37 H 8.326615 9.166133 10.530118 11.147968 10.475016 38 H 10.060485 10.675865 12.061984 12.863604 12.365162 39 H 8.191628 8.269806 9.571492 10.685927 10.631839 40 H 5.930630 6.197844 7.548633 8.540437 8.353473 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166433 1.083592 44 H 2.746686 3.990764 4.917892 4.969553 4.035289 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694102 4.800142 5.516435 5.289828 47 H 4.007578 4.730946 5.656622 5.990076 5.435391 48 H 2.667836 3.178191 3.938665 4.280921 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375662 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434364 4.967820 4.926342 0.000000 35 H 2.796750 7.125201 4.719866 3.514823 0.000000 36 H 7.805885 8.862593 8.517790 5.285140 5.201967 37 H 9.093503 8.520101 9.255236 5.683785 6.805553 38 H 11.009774 9.279384 10.905251 7.065407 8.938879 39 H 9.467414 7.467750 9.521342 5.037069 8.088453 40 H 7.143355 6.521091 7.581772 2.782649 5.628288 41 H 3.371846 5.124650 4.129493 3.185817 4.516370 42 H 3.388286 7.772716 4.646757 6.937084 6.028554 43 H 2.134559 7.862644 3.941963 6.556737 4.534210 44 H 2.799887 5.165121 2.693951 3.631330 2.579792 45 H 4.099202 4.604727 3.798470 2.526330 3.094638 46 H 4.288391 7.320207 6.177617 2.623582 3.062939 47 H 4.441996 8.546112 6.759275 3.893379 2.514761 48 H 3.111578 7.776583 5.647237 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304594 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294497 4.960164 4.302347 0.000000 40 H 4.753797 4.298221 4.959740 2.479161 0.000000 41 H 8.257101 8.866420 10.171791 7.449296 5.535794 42 H 11.070747 12.231052 13.937639 11.671096 9.565525 43 H 9.656045 11.097387 13.092074 11.581021 9.260681 44 H 5.955558 7.009295 8.973175 8.261345 6.070362 45 H 4.829135 5.474955 7.277830 6.601026 4.538350 46 H 5.804348 6.860886 8.438108 6.353276 4.009175 47 H 5.388511 6.968749 8.867394 7.527481 5.133044 48 H 6.710708 8.105398 9.918120 8.070727 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966873 4.506960 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522591 6.479421 6.126624 4.755408 4.377776 47 H 4.895919 6.910536 6.020035 4.915174 4.848634 48 H 3.518310 5.183448 4.621824 4.442187 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903843985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000045 -0.000002 0.000008 Rot= 1.000000 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 -0.000002941 -0.000001253 2 9 -0.000001010 -0.000001288 -0.000000280 3 9 0.000000976 0.000002874 0.000000915 4 8 0.000000531 0.000000873 0.000000235 5 7 -0.000002268 0.000000950 0.000000849 6 7 -0.000001831 0.000001288 0.000001246 7 7 -0.000003156 0.000002088 0.000001757 8 7 0.000000660 -0.000000877 -0.000000441 9 7 0.000001278 0.000001252 0.000000150 10 6 -0.000002489 0.000002266 0.000001568 11 6 -0.000002474 0.000001123 0.000001066 12 6 -0.000001204 -0.000000317 0.000000198 13 6 -0.000000241 -0.000000161 0.000000207 14 6 0.000000751 -0.000000891 -0.000000540 15 6 0.000001678 -0.000000927 -0.000000860 16 6 0.000000219 -0.000001570 -0.000000739 17 6 0.000000198 -0.000002654 -0.000001117 18 6 0.000000461 -0.000001490 -0.000000742 19 6 0.000001164 0.000000793 0.000000007 20 6 0.000000520 -0.000000868 -0.000000491 21 6 0.000000213 -0.000001403 -0.000000686 22 6 0.000000285 -0.000000790 -0.000000485 23 6 0.000001001 0.000000174 -0.000000111 24 6 0.000001253 0.000000790 -0.000000284 25 6 0.000001350 0.000000072 -0.000000242 26 6 0.000000048 0.000000400 0.000000060 27 6 0.000000566 0.000001373 0.000000486 28 6 0.000000515 0.000001845 0.000000517 29 6 0.000000094 0.000001194 0.000000439 30 6 -0.000000413 0.000000061 0.000000226 31 6 -0.000000572 -0.000000182 -0.000000152 32 1 -0.000002773 0.000002903 0.000002000 33 1 -0.000002507 0.000000857 0.000001117 34 1 0.000000457 0.000000540 0.000000054 35 1 0.000000118 -0.000001742 -0.000000743 36 1 0.000000048 -0.000003293 -0.000001331 37 1 -0.000000248 -0.000002217 -0.000000824 38 1 0.000000055 -0.000001245 -0.000000495 39 1 0.000001859 0.000001540 0.000000136 40 1 0.000001531 0.000000548 -0.000000192 41 1 0.000000826 0.000002014 0.000000615 42 1 0.000000125 0.000001470 0.000000593 43 1 -0.000000831 -0.000000471 0.000000061 44 1 -0.000001906 -0.000000922 0.000000144 45 1 -0.000001518 -0.000000574 0.000000213 46 1 0.000002298 -0.000000190 -0.000000698 47 1 0.000002314 -0.000001619 -0.000001308 48 1 0.000001950 -0.000000656 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000054 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= -4.55D-11 DEPred=-3.55D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00261 0.00301 0.00394 0.00639 Eigenvalues --- 0.00742 0.00956 0.01057 0.01383 0.01656 Eigenvalues --- 0.01769 0.01809 0.01944 0.02037 0.02102 Eigenvalues --- 0.02148 0.02153 0.02179 0.02198 0.02200 Eigenvalues --- 0.02210 0.02214 0.02225 0.02234 0.02247 Eigenvalues --- 0.02257 0.02267 0.02270 0.02304 0.02417 Eigenvalues --- 0.02494 0.02953 0.03189 0.03863 0.04565 Eigenvalues --- 0.04957 0.05040 0.05188 0.05462 0.05583 Eigenvalues --- 0.05664 0.05914 0.06751 0.06964 0.07513 Eigenvalues --- 0.07726 0.08504 0.08774 0.09433 0.12769 Eigenvalues --- 0.14260 0.15571 0.15673 0.15958 0.15977 Eigenvalues --- 0.15986 0.15994 0.15999 0.16002 0.16008 Eigenvalues --- 0.16020 0.16064 0.16243 0.17275 0.18074 Eigenvalues --- 0.19075 0.20141 0.21484 0.22004 0.22043 Eigenvalues --- 0.22679 0.22957 0.23102 0.23607 0.24086 Eigenvalues --- 0.24165 0.24584 0.24787 0.24897 0.24938 Eigenvalues --- 0.25138 0.25260 0.25908 0.26872 0.27166 Eigenvalues --- 0.27968 0.29451 0.30321 0.30596 0.31046 Eigenvalues --- 0.33379 0.33918 0.34442 0.34570 0.34601 Eigenvalues --- 0.34693 0.34732 0.34964 0.35390 0.35492 Eigenvalues --- 0.35511 0.35524 0.35547 0.35603 0.35606 Eigenvalues --- 0.35695 0.35987 0.36204 0.36586 0.37549 Eigenvalues --- 0.39134 0.39481 0.39763 0.42119 0.42560 Eigenvalues --- 0.43065 0.44152 0.45669 0.45847 0.46261 Eigenvalues --- 0.46852 0.47061 0.47275 0.47504 0.47712 Eigenvalues --- 0.48090 0.49663 0.50008 0.51054 0.52528 Eigenvalues --- 0.52849 0.53580 0.54252 0.56242 0.59989 Eigenvalues --- 0.64707 0.68356 1.30178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.71725737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66236 0.33764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 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-0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.087174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947830 6.665234 2 9 0 -2.011086 10.803293 2.889616 3 9 0 2.350927 9.528674 -0.056994 4 8 0 1.107012 8.410705 4.442774 5 7 0 1.133996 11.171124 5.057321 6 7 0 2.182981 10.901972 5.860206 7 7 0 2.700905 12.556623 4.412174 8 7 0 -0.483139 7.355959 6.490743 9 7 0 3.712765 4.224475 12.038969 10 6 0 3.095345 11.756934 5.438421 11 6 0 1.461355 12.153701 4.198995 12 6 0 -0.086781 10.393102 5.138052 13 6 0 -0.044955 9.172885 4.182941 14 6 0 -1.330286 8.308147 4.366305 15 6 0 -1.303740 7.079566 3.447146 16 6 0 -1.463342 7.861029 5.798935 17 6 0 -2.194669 7.256141 8.036031 18 6 0 -0.876020 7.013162 7.769762 19 6 0 2.938089 4.697828 11.320201 20 6 0 0.107445 6.424297 8.696810 21 6 0 -0.143023 6.371688 10.074291 22 6 0 0.779580 5.803380 10.938316 23 6 0 1.975745 5.285394 10.427480 24 6 0 2.242387 5.340014 9.055139 25 6 0 1.310142 5.907412 8.199182 26 6 0 0.061341 9.664371 2.744310 27 6 0 1.175567 9.352823 1.966133 28 6 0 1.266259 9.841957 0.672076 29 6 0 0.287211 10.640510 0.103481 30 6 0 -0.829295 10.957348 0.870819 31 6 0 -0.919827 10.467438 2.162857 32 1 0 4.075953 11.809876 5.889652 33 1 0 0.773233 12.537875 3.458337 34 1 0 0.973105 7.974699 5.303979 35 1 0 -2.195473 8.928514 4.118937 36 1 0 -2.751170 7.051729 8.938621 37 1 0 -1.057125 6.792151 10.479408 38 1 0 0.584347 5.765789 12.003939 39 1 0 3.171356 4.937284 8.667600 40 1 0 1.505776 5.947190 7.133920 41 1 0 1.965748 8.735902 2.374021 42 1 0 0.400653 11.001983 -0.911403 43 1 0 -1.628460 11.578197 0.483454 44 1 0 -0.935166 11.038194 4.903912 45 1 0 -0.171149 10.053154 6.171762 46 1 0 -0.415895 6.478996 3.655732 47 1 0 -2.191681 6.465505 3.611394 48 1 0 -1.283278 7.386192 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660338 4.226028 4.800531 0.000000 5 N 5.455324 3.837418 5.507702 2.828128 0.000000 6 N 5.988019 5.140461 6.076792 3.061574 1.348124 7 N 7.641814 5.253114 5.409660 4.441854 2.188842 8 N 2.555499 5.214101 7.458248 2.799150 4.384667 9 N 9.343796 12.639382 13.277856 9.056304 10.180835 10 C 7.260726 5.786317 5.976527 4.017714 2.082138 11 C 6.583828 3.949167 5.078931 3.767627 1.345119 12 C 4.072395 2.987754 5.803289 2.416289 1.449873 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723330 3.831099 5.624385 2.928298 5.027530 16 C 1.734084 4.173857 7.184817 2.957707 4.272339 17 C 1.716941 6.253126 9.556354 5.014540 5.939681 18 C 2.539520 6.282459 8.831709 4.117570 5.355945 19 C 8.188671 11.525875 12.374263 8.027284 9.185966 20 C 3.984498 7.575440 9.555074 4.800184 6.068942 21 C 4.696625 8.645713 10.900885 6.118346 7.059416 22 C 6.071652 9.877678 11.715109 7.006954 7.970219 23 C 6.755330 10.156842 11.316818 6.807273 8.011802 24 C 6.293539 9.271091 10.029338 5.656158 7.156321 25 C 4.977573 7.949321 9.075308 4.518665 6.132617 26 C 5.240889 2.369221 3.620487 2.355820 2.961572 27 C 6.417435 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584163 29 C 7.801996 3.615414 2.349650 4.947077 5.053625 30 C 6.869150 2.344334 3.607736 4.795158 4.628931 31 C 5.549276 1.353449 4.062862 3.679165 3.618188 32 H 8.066231 6.860427 6.598651 4.739455 3.123442 33 H 6.731441 3.329362 4.888964 4.256062 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209962 35 H 2.834519 2.249450 6.202285 3.358483 4.122527 36 H 2.452788 7.156286 10.634271 6.078241 6.865014 37 H 4.417688 8.637375 11.406978 6.613936 7.305850 38 H 6.771034 10.732363 12.757203 8.027451 8.819029 39 H 7.120635 9.728970 9.893053 5.845966 7.486368 40 H 4.918575 7.346031 8.077781 3.670175 5.633824 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834454 4.505964 2.589252 5.990066 6.015984 43 H 7.292120 2.556657 4.508675 5.761253 5.358836 44 H 4.094484 2.295685 6.139026 3.359589 2.079095 45 H 3.531353 3.836738 6.740426 2.705685 2.048228 46 H 4.207425 4.672378 5.544382 2.582669 5.136407 47 H 3.481119 4.401135 6.593585 3.918720 5.940848 48 H 4.619304 3.528033 4.881540 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481069 6.442475 0.000000 9 N 9.225309 11.340924 7.628540 0.000000 10 C 1.319571 1.359510 5.769012 10.034261 0.000000 11 C 2.201634 1.320710 5.661404 11.375706 2.088905 12 C 2.435626 3.602626 3.348299 10.005556 3.475080 13 C 3.281259 4.363711 2.969710 10.016207 4.256174 14 C 4.615487 5.856804 2.477409 10.048807 5.712247 15 C 5.708841 6.853219 3.164374 10.350666 6.722714 16 C 4.748344 6.427493 1.301726 8.885642 6.007468 17 C 6.098371 8.074286 2.308076 7.753211 7.415454 18 C 5.303465 7.402550 1.381215 6.860018 6.611373 19 C 8.298984 10.466028 6.487999 1.157935 9.189725 20 C 5.692429 7.917674 2.466479 5.385868 6.926879 21 C 6.610015 8.854430 3.731794 4.830899 7.808918 22 C 7.331602 9.585839 4.877076 3.508269 8.429497 23 C 7.242161 9.464700 5.082446 2.596090 8.247730 24 C 6.414555 8.593417 4.250725 3.508515 7.415190 25 C 5.583753 7.777382 2.869305 4.832063 6.710116 26 C 3.967596 4.256077 4.434070 11.371721 4.565329 27 C 4.310284 4.309769 5.216403 11.584445 4.639189 28 C 5.374077 4.839003 6.564865 12.913085 5.452589 29 C 6.066480 5.297380 7.223491 13.976974 6.131361 30 C 5.828452 5.249875 6.683814 13.809035 6.074958 31 C 4.846301 4.746980 5.348139 12.568735 5.339824 32 H 2.099642 2.152052 6.401875 9.771608 1.080743 33 H 3.229944 2.150831 6.134020 12.303687 3.150048 34 H 3.215916 4.977413 1.977850 8.181076 4.339041 35 H 5.108564 6.101122 3.321217 10.943591 6.142781 36 H 6.974730 8.973166 3.350915 7.706359 8.280826 37 H 6.980398 9.174054 4.069004 5.637113 8.203879 38 H 8.165873 10.403372 5.836395 3.487675 9.236069 39 H 6.666022 8.739811 4.893264 3.488173 7.545926 40 H 5.160506 7.247127 2.520732 5.647836 6.257361 41 H 4.110053 4.392315 4.984846 10.808158 4.448951 42 H 7.002955 6.004043 8.298575 14.987223 6.939134 43 H 6.625241 5.927525 7.431458 14.701559 6.848209 44 H 3.264337 3.970950 4.034998 10.905919 4.128838 45 H 2.521803 4.196689 2.733852 9.136871 3.756413 46 H 5.583600 6.871987 2.968312 9.612875 6.585090 47 H 6.623977 7.853685 3.464488 10.531321 7.699993 48 H 6.029578 6.830816 4.169380 11.308689 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956870 2.518775 1.506668 2.483359 17 C 7.216333 4.762562 4.810560 3.914175 4.677906 18 C 6.681230 4.355776 4.268531 3.669722 4.344233 19 C 10.415487 8.933361 8.936732 8.922449 9.254771 20 C 7.408744 5.334219 5.287058 4.936520 5.475381 21 C 8.397905 6.367212 6.524135 6.143336 6.765162 22 C 9.284925 7.447092 7.593979 7.342800 7.879499 23 C 9.286133 7.636802 7.628243 7.536891 7.918279 24 C 8.403480 6.804579 6.607659 6.599923 6.859348 25 C 7.418928 5.607435 5.350682 5.237016 5.548709 26 C 3.205138 2.506589 1.523979 2.531173 3.006432 27 C 3.593364 3.568862 2.536984 3.623738 3.675331 28 C 4.221537 4.698874 3.806982 4.768852 4.683664 29 C 4.521238 5.054502 4.348131 5.121317 5.137269 30 C 4.213679 4.367949 3.843129 4.414485 4.679716 31 C 3.558000 3.090515 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181551 6.618921 7.568538 33 H 1.081515 2.856767 3.538028 4.810384 5.840126 34 H 4.350108 2.645668 1.931016 2.509190 3.071338 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138768 5.719096 5.868509 4.950108 5.679096 37 H 8.633224 6.514484 6.807194 6.304196 7.042453 38 H 10.123820 8.306795 8.554084 8.274229 8.860564 39 H 8.658476 7.269051 6.956806 7.080158 7.202014 40 H 6.865606 5.126973 4.638767 4.612706 4.771578 41 H 3.907210 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099528 5.431068 6.173096 6.106329 43 H 4.866560 5.044453 4.688199 5.085142 5.396906 44 H 2.735796 1.091203 2.188984 2.810390 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001790 4.198311 2.769944 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585221 10.595945 7.417490 28 C 6.136732 8.537699 7.935274 11.943184 8.798841 29 C 6.574812 8.974354 8.560527 12.967553 9.573613 30 C 5.854531 8.179453 7.946961 12.750072 9.092423 31 C 4.506645 6.814091 6.585691 11.490381 7.752085 32 H 6.803338 8.041402 7.146000 9.020356 7.254905 33 H 5.688019 7.593447 7.199366 11.312022 8.078410 34 H 2.488810 4.244435 3.228606 7.126989 3.829414 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734846 2.724670 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879643 4.636446 2.673582 3.405819 40 H 3.776324 4.027462 2.685804 4.597540 2.150716 41 H 4.924845 7.180329 6.336994 9.863348 6.983872 42 H 7.639942 10.041096 9.638631 13.992608 10.647015 43 H 6.488370 8.720217 8.631106 13.624534 9.850648 44 H 3.342815 5.069560 4.941404 9.816878 6.063098 45 H 2.571804 3.923444 3.505994 8.053155 4.429682 46 H 2.756897 4.791139 4.174002 8.553704 5.068466 47 H 2.695051 4.494722 4.395784 9.426819 5.581141 48 H 3.437681 5.711742 5.399111 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038168 9.086520 9.048286 7.955098 6.740169 27 C 8.738883 9.656885 9.422243 8.215519 7.123193 28 C 10.120795 11.042764 10.790438 9.565358 8.493521 29 C 10.854722 11.875769 11.752164 10.585375 9.433397 30 C 10.305491 11.423938 11.461635 10.390995 9.153357 31 C 8.942561 10.082167 10.175555 9.153886 7.886940 32 H 8.055114 8.510762 8.220197 7.432455 6.915398 33 H 9.090228 10.064966 10.129831 9.235357 8.168655 34 H 5.154732 6.041343 5.872641 4.756453 3.573440 35 H 6.798247 8.069779 8.394588 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761525 7.499729 6.508662 42 H 11.934014 12.945459 12.795725 11.609559 10.477814 43 H 11.013556 12.184059 12.307450 11.285928 10.016269 44 H 7.009750 8.170536 8.489871 7.732968 6.498087 45 H 5.365046 6.456353 6.741797 6.029321 4.846838 46 H 6.425254 7.410914 7.280193 6.125141 4.893757 47 H 6.780475 7.934140 8.075836 7.110700 5.798451 48 H 7.825595 8.926426 8.915802 7.805237 6.523424 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462907 6.244212 7.014396 7.069437 33 H 3.045268 3.540213 3.908235 3.884749 3.429492 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022253 4.969790 5.021806 4.066064 36 H 7.287359 8.326457 9.605252 10.008537 9.167164 37 H 8.326605 9.166123 10.530109 11.147958 10.475006 38 H 10.060477 10.675857 12.061977 12.863596 12.365154 39 H 8.191636 8.269814 9.571500 10.685935 10.631847 40 H 5.930641 6.197855 7.548643 8.540447 8.353483 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990766 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347395 3.694101 4.800141 5.516434 5.289827 47 H 4.007578 4.730946 5.656622 5.990078 5.435393 48 H 2.667837 3.178192 3.938666 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375654 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967823 4.926349 0.000000 35 H 2.796750 7.125200 4.719862 3.514823 0.000000 36 H 7.805887 8.862606 8.517789 5.285141 5.201969 37 H 9.093493 8.520089 9.255214 5.683777 6.805548 38 H 11.009766 9.279376 10.905235 7.065400 8.938876 39 H 9.467421 7.467785 9.521365 5.037077 8.088455 40 H 7.143365 6.521128 7.581798 2.782663 5.628291 41 H 3.371846 5.124641 4.129507 3.185816 4.516369 42 H 3.388286 7.772701 4.646764 6.937084 6.028554 43 H 2.134559 7.862632 3.941959 6.556737 4.534210 44 H 2.799889 5.165122 2.693949 3.631329 2.579789 45 H 4.099203 4.604729 3.798469 2.526329 3.094640 46 H 4.288391 7.320204 6.177622 2.623580 3.062939 47 H 4.441998 8.546110 6.759277 3.893377 2.514762 48 H 3.111579 7.776579 5.647241 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257101 8.866410 10.171783 7.449304 5.535805 42 H 11.070748 12.231042 13.937631 11.671104 9.565535 43 H 9.656047 11.097376 13.092066 11.581028 9.260690 44 H 5.955556 7.009273 8.973158 8.261354 6.070375 45 H 4.829138 5.474935 7.277814 6.601036 4.538366 46 H 5.804347 6.860890 8.438111 6.353273 4.009169 47 H 5.388509 6.968754 8.867398 7.527473 5.133033 48 H 6.710707 8.105399 9.918122 8.070726 5.680606 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522589 6.479420 6.126623 4.755406 4.377775 47 H 4.895918 6.910537 6.020037 4.915172 4.848635 48 H 3.518310 5.183449 4.621825 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903118269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000013 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3090. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3090. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2260 2153. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000002934 -0.000001217 2 9 -0.000000991 -0.000001313 -0.000000258 3 9 0.000001011 0.000002865 0.000000898 4 8 0.000000438 0.000000845 0.000000220 5 7 -0.000002043 0.000000719 0.000000848 6 7 -0.000002015 0.000001410 0.000001203 7 7 -0.000002917 0.000002099 0.000001695 8 7 0.000000611 -0.000000891 -0.000000550 9 7 0.000001308 0.000001247 0.000000179 10 6 -0.000002612 0.000002266 0.000001605 11 6 -0.000002452 0.000001232 0.000001175 12 6 -0.000001414 -0.000000299 0.000000268 13 6 -0.000000110 -0.000000029 0.000000036 14 6 0.000000547 -0.000001090 -0.000000593 15 6 0.000001833 -0.000000872 -0.000000865 16 6 0.000000413 -0.000001529 -0.000000742 17 6 0.000000141 -0.000002603 -0.000001124 18 6 0.000000445 -0.000001494 -0.000000752 19 6 0.000000994 0.000000872 -0.000000136 20 6 0.000000614 -0.000000905 -0.000000555 21 6 0.000000204 -0.000001452 -0.000000591 22 6 0.000000467 -0.000000931 -0.000000502 23 6 0.000001024 0.000000180 -0.000000133 24 6 0.000001375 0.000000746 0.000000045 25 6 0.000001254 0.000000173 -0.000000263 26 6 -0.000000032 0.000000388 0.000000174 27 6 0.000000512 0.000001455 0.000000445 28 6 0.000000523 0.000001826 0.000000604 29 6 0.000000065 0.000001163 0.000000464 30 6 -0.000000427 0.000000088 0.000000144 31 6 -0.000000484 -0.000000264 0.000000013 32 1 -0.000002807 0.000002923 0.000001978 33 1 -0.000002581 0.000000796 0.000001037 34 1 0.000000491 0.000000549 0.000000093 35 1 0.000000117 -0.000001737 -0.000000750 36 1 0.000000039 -0.000003265 -0.000001348 37 1 -0.000000289 -0.000002265 -0.000000854 38 1 0.000000034 -0.000001283 -0.000000556 39 1 0.000001825 0.000001605 0.000000136 40 1 0.000001529 0.000000597 -0.000000197 41 1 0.000000853 0.000002005 0.000000592 42 1 0.000000113 0.000001478 0.000000581 43 1 -0.000000814 -0.000000470 0.000000036 44 1 -0.000001852 -0.000000890 0.000000135 45 1 -0.000001470 -0.000000568 0.000000183 46 1 0.000002248 -0.000000201 -0.000000706 47 1 0.000002273 -0.000001623 -0.000001299 48 1 0.000001933 -0.000000619 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000036 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 27 87 DE= 4.55D-12 DEPred=-1.09D-11 R=-4.18D-01 Trust test=-4.18D-01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00264 0.00387 0.00525 0.00659 Eigenvalues --- 0.00735 0.00955 0.01006 0.01384 0.01653 Eigenvalues --- 0.01766 0.01808 0.01943 0.02029 0.02102 Eigenvalues --- 0.02148 0.02154 0.02179 0.02198 0.02201 Eigenvalues --- 0.02210 0.02214 0.02225 0.02234 0.02246 Eigenvalues --- 0.02263 0.02268 0.02272 0.02302 0.02418 Eigenvalues --- 0.02495 0.02989 0.03205 0.03889 0.04571 Eigenvalues --- 0.05000 0.05046 0.05166 0.05480 0.05577 Eigenvalues --- 0.05664 0.05903 0.06744 0.06967 0.07762 Eigenvalues --- 0.07942 0.08504 0.08784 0.09445 0.12757 Eigenvalues --- 0.13685 0.15569 0.15712 0.15958 0.15977 Eigenvalues --- 0.15985 0.15996 0.16000 0.16002 0.16007 Eigenvalues --- 0.16022 0.16064 0.16224 0.17208 0.18078 Eigenvalues --- 0.19086 0.20253 0.21371 0.21999 0.22082 Eigenvalues --- 0.22683 0.22975 0.23110 0.23621 0.24032 Eigenvalues --- 0.24174 0.24590 0.24779 0.24898 0.24936 Eigenvalues --- 0.25135 0.25259 0.25907 0.26897 0.27101 Eigenvalues --- 0.28104 0.29444 0.30272 0.30600 0.31071 Eigenvalues --- 0.33368 0.33940 0.34394 0.34572 0.34580 Eigenvalues --- 0.34698 0.34728 0.34973 0.35395 0.35492 Eigenvalues --- 0.35512 0.35531 0.35547 0.35597 0.35610 Eigenvalues --- 0.35695 0.35988 0.36204 0.36572 0.37927 Eigenvalues --- 0.39207 0.39521 0.39920 0.42121 0.42559 Eigenvalues --- 0.43072 0.44157 0.45612 0.45828 0.46238 Eigenvalues --- 0.46978 0.47067 0.47270 0.47527 0.47593 Eigenvalues --- 0.48080 0.49581 0.50079 0.51967 0.52213 Eigenvalues --- 0.52984 0.53580 0.54258 0.56287 0.59973 Eigenvalues --- 0.64712 0.68265 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.29145166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49906532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D6 -0.88181 -0.00000 0.00000 -0.00000 -0.00000 -0.88182 D7 -2.98004 0.00000 0.00000 -0.00000 -0.00000 -2.98004 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.175207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.947814 6.665230 2 9 0 -2.011083 10.803303 2.889621 3 9 0 2.350917 9.528662 -0.057000 4 8 0 1.107007 8.410698 4.442771 5 7 0 1.134007 11.171115 5.057321 6 7 0 2.182989 10.901958 5.860209 7 7 0 2.700928 12.556601 4.412174 8 7 0 -0.483142 7.355966 6.490745 9 7 0 3.712774 4.224501 12.038973 10 6 0 3.095359 11.756912 5.438424 11 6 0 1.461375 12.153687 4.198993 12 6 0 -0.086775 10.393101 5.138052 13 6 0 -0.044957 9.172885 4.182940 14 6 0 -1.330292 8.308153 4.366308 15 6 0 -1.303756 7.079574 3.447145 16 6 0 -1.463346 7.861030 5.798936 17 6 0 -2.194676 7.256125 8.036027 18 6 0 -0.876024 7.013160 7.769761 19 6 0 2.938096 4.697849 11.320204 20 6 0 0.107444 6.424299 8.696810 21 6 0 -0.143041 6.371656 10.074287 22 6 0 0.779564 5.803354 10.938312 23 6 0 1.975750 5.285409 10.427482 24 6 0 2.242409 5.340064 9.055146 25 6 0 1.310161 5.907455 8.199188 26 6 0 0.061338 9.664370 2.744309 27 6 0 1.175560 9.352816 1.966129 28 6 0 1.266252 9.841951 0.672073 29 6 0 0.287207 10.640509 0.103480 30 6 0 -0.829296 10.957352 0.870821 31 6 0 -0.919827 10.467443 2.162859 32 1 0 4.075967 11.809849 5.889658 33 1 0 0.773258 12.537864 3.458333 34 1 0 0.973100 7.974696 5.303978 35 1 0 -2.195477 8.928525 4.118943 36 1 0 -2.751178 7.051706 8.938614 37 1 0 -1.057159 6.792087 10.479401 38 1 0 0.584318 5.765735 12.003932 39 1 0 3.171393 4.937366 8.667612 40 1 0 1.505809 5.947260 7.133930 41 1 0 1.965739 8.735891 2.374015 42 1 0 0.400648 11.001982 -0.911404 43 1 0 -1.628459 11.578206 0.483458 44 1 0 -0.935156 11.038198 4.903911 45 1 0 -0.171146 10.053154 6.171761 46 1 0 -0.415913 6.478999 3.655725 47 1 0 -2.191700 6.465517 3.611395 48 1 0 -1.283297 7.386202 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455341 3.837421 5.507704 2.828127 0.000000 6 N 5.988033 5.140464 6.076801 3.061576 1.348124 7 N 7.641832 5.253119 5.409662 4.441850 2.188842 8 N 2.555499 5.214099 7.458247 2.799147 4.384658 9 N 9.343797 12.639376 13.277852 9.056299 10.180813 10 C 7.260741 5.786322 5.976536 4.017713 2.082139 11 C 6.583848 3.949172 5.078929 3.767622 1.345119 12 C 4.072412 2.987753 5.803289 2.416289 1.449873 13 C 4.022152 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723319 3.831097 5.624384 2.928299 5.027530 16 C 1.734084 4.173859 7.184817 2.957707 4.272341 17 C 1.716941 6.253133 9.556355 5.014542 5.939694 18 C 2.539520 6.282461 8.831709 4.117570 5.355945 19 C 8.188672 11.525870 12.374260 8.027280 9.185946 20 C 3.984498 7.575439 9.555073 4.800182 6.068934 21 C 4.696624 8.645722 10.900894 6.118356 7.059433 22 C 6.071651 9.877684 11.715117 7.006962 7.970228 23 C 6.755330 10.156838 11.316816 6.807269 8.011785 24 C 6.293541 9.271078 10.029324 5.656142 7.156278 25 C 4.977575 7.949308 9.075294 4.518646 6.132574 26 C 5.240895 2.369221 3.620487 2.355820 2.961574 27 C 6.417438 3.620973 2.346366 2.650668 3.586559 28 C 7.575785 4.072179 1.343947 4.036336 4.584165 29 C 7.802000 3.615414 2.349650 4.947077 5.053628 30 C 6.869157 2.344334 3.607736 4.795158 4.628935 31 C 5.549284 1.353449 4.062862 3.679165 3.618191 32 H 8.066244 6.860432 6.598663 4.739455 3.123442 33 H 6.731463 3.329368 4.888954 4.256056 2.134223 34 H 4.164955 4.768174 5.749198 0.974528 3.209957 35 H 2.834521 2.249450 6.202287 3.358483 4.122526 36 H 2.452787 7.156294 10.634273 6.078244 6.865029 37 H 4.417685 8.637395 11.406996 6.613956 7.305891 38 H 6.771033 10.732375 12.757217 8.027465 8.819053 39 H 7.120637 9.728949 9.893030 5.845939 7.486305 40 H 4.918578 7.346009 8.077755 3.670137 5.633755 41 H 6.582428 4.511668 2.585862 2.263387 3.717825 42 H 8.834459 4.505964 2.589252 5.990066 6.015988 43 H 7.292128 2.556657 4.508675 5.761253 5.358840 44 H 4.094508 2.295683 6.139024 3.359589 2.079095 45 H 3.531371 3.836735 6.740427 2.705687 2.048228 46 H 4.207415 4.672375 5.544378 2.582671 5.136407 47 H 3.481101 4.401133 6.593584 3.918722 5.940848 48 H 4.619294 3.528029 4.881540 3.307607 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481059 6.442465 0.000000 9 N 9.225281 11.340890 7.628540 0.000000 10 C 1.319571 1.359510 5.769001 10.034225 0.000000 11 C 2.201634 1.320710 5.661395 11.375679 2.088905 12 C 2.435626 3.602626 3.348294 10.005544 3.475080 13 C 3.281261 4.363710 2.969707 10.016202 4.256175 14 C 4.615486 5.856803 2.477410 10.048808 5.712247 15 C 5.708843 6.853218 3.164380 10.350678 6.722715 16 C 4.748343 6.427493 1.301726 8.885642 6.007467 17 C 6.098379 8.074298 2.308076 7.753212 7.415463 18 C 5.303461 7.402548 1.381215 6.860019 6.611369 19 C 8.298957 10.465997 6.487999 1.157935 9.189692 20 C 5.692417 7.917662 2.466479 5.385868 6.926866 21 C 6.610030 8.854446 3.731797 4.830898 7.808933 22 C 7.331609 9.585847 4.877078 3.508269 8.429503 23 C 7.242138 9.464674 5.082446 2.596090 8.247702 24 C 6.414501 8.593360 4.250723 3.508515 7.415129 25 C 5.583700 7.777329 2.869303 4.832063 6.710059 26 C 3.967601 4.256079 4.434068 11.371716 4.565334 27 C 4.310292 4.309770 5.216402 11.584441 4.639196 28 C 5.374085 4.839006 6.564864 12.913080 5.452597 29 C 6.066488 5.297386 7.223490 13.976969 6.131370 30 C 5.828458 5.249881 6.683812 13.809030 6.074966 31 C 4.846305 4.746985 5.348138 12.568729 5.339830 32 H 2.099642 2.152052 6.401863 9.771566 1.080743 33 H 3.229944 2.150831 6.134014 12.303664 3.150048 34 H 3.215912 4.977405 1.977848 8.181072 4.339035 35 H 5.108562 6.101122 3.321216 10.943590 6.142780 36 H 6.974742 8.973181 3.350914 7.706361 8.280839 37 H 6.980439 9.174098 4.069009 5.637112 8.203922 38 H 8.165897 10.403398 5.836398 3.487675 9.236094 39 H 6.665944 8.739727 4.893261 3.488172 7.545836 40 H 5.160424 7.247044 2.520727 5.647835 6.257273 41 H 4.110060 4.392313 4.984844 10.808154 4.448956 42 H 7.002963 6.004050 8.298574 14.987218 6.939143 43 H 6.625247 5.927533 7.431457 14.701554 6.848217 44 H 3.264337 3.970951 4.034996 10.905908 4.128838 45 H 2.521802 4.196689 2.733846 9.136860 3.756412 46 H 5.583602 6.871984 2.968321 9.612891 6.585091 47 H 6.623978 7.853684 3.464495 10.531336 7.699993 48 H 6.029582 6.830817 4.169386 11.308701 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754948 2.547338 1.559958 0.000000 15 C 5.827336 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956873 2.518776 1.506668 2.483358 17 C 7.216346 4.762575 4.810565 3.914175 4.677900 18 C 6.681230 4.355779 4.268532 3.669723 4.344235 19 C 10.415463 8.933350 8.936727 8.922450 9.254782 20 C 7.408735 5.334216 5.287056 4.936521 5.475386 21 C 8.397923 6.367229 6.524145 6.143339 6.765162 22 C 9.284935 7.447103 7.593986 7.342803 7.879502 23 C 9.286114 7.636793 7.628239 7.536892 7.918289 24 C 8.403434 6.804551 6.607644 6.599921 6.859364 25 C 7.418884 5.607406 5.350666 5.237014 5.548725 26 C 3.205138 2.506589 1.523980 2.531173 3.006431 27 C 3.593362 3.568862 2.536984 3.623738 3.675329 28 C 4.221536 4.698874 3.806982 4.768852 4.683662 29 C 4.521239 5.054502 4.348131 5.121317 5.137267 30 C 4.213683 4.367949 3.843129 4.414485 4.679713 31 C 3.558003 3.090514 2.553822 3.112266 3.643411 32 H 3.132516 4.460998 5.181552 6.618920 7.568539 33 H 1.081515 2.856768 3.538025 4.810384 5.840124 34 H 4.350100 2.645666 1.931016 2.509190 3.071342 35 H 4.876540 2.762280 2.165304 1.092975 2.159884 36 H 8.138785 5.719112 5.868515 4.950107 5.679088 37 H 8.633266 6.514519 6.807214 6.304202 7.042449 38 H 10.123845 8.306816 8.554097 8.274233 8.860565 39 H 8.658406 7.269009 6.956781 7.080155 7.202034 40 H 6.865535 5.126924 4.638736 4.612702 4.771601 41 H 3.907206 3.820871 2.739721 3.875050 3.818978 42 H 5.344879 6.099528 5.431069 6.173096 6.106326 43 H 4.866565 5.044453 4.688199 5.085142 5.396903 44 H 2.735797 1.091203 2.188983 2.810391 4.234234 45 H 3.311975 1.091438 2.178579 2.765558 4.189095 46 H 6.001786 4.198311 2.769943 2.164907 1.091999 47 H 6.785684 4.710340 3.502143 2.169614 1.092012 48 H 5.788110 4.239773 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939395 3.765115 2.454976 2.421167 25 C 4.155720 3.758911 2.487246 3.722104 1.400458 26 C 3.861015 6.236306 5.758709 10.319304 6.777347 27 C 4.886683 7.252466 6.585221 10.595941 7.417489 28 C 6.136732 8.537701 7.935275 11.943180 8.798840 29 C 6.574813 8.974358 8.560528 12.967548 9.573612 30 C 5.854533 8.179457 7.946963 12.750068 9.092422 31 C 4.506646 6.814096 6.585692 11.490377 7.752084 32 H 6.803337 8.041409 7.145994 9.020317 7.254889 33 H 5.688022 7.593463 7.199368 11.312001 8.078404 34 H 2.488810 4.244436 3.228606 7.126985 3.829412 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601549 2.936636 37 H 4.818130 2.734840 2.724671 4.588556 2.160833 38 H 6.861863 5.068366 4.649395 2.673600 3.405609 39 H 6.185299 5.879646 4.636447 2.673582 3.405819 40 H 3.776322 4.027467 2.685805 4.597539 2.150717 41 H 4.924845 7.180330 6.336994 9.863344 6.983870 42 H 7.639943 10.041099 9.638632 13.992604 10.647015 43 H 6.488372 8.720222 8.631108 13.624529 9.850647 44 H 3.342821 5.069578 4.941410 9.816869 6.063098 45 H 2.571806 3.923459 3.505998 8.053144 4.429680 46 H 2.756897 4.791134 4.174005 8.553719 5.068474 47 H 2.695050 4.494712 4.395784 9.426833 5.581147 48 H 3.437680 5.711737 5.399113 10.229164 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038178 9.086527 9.048283 7.955084 6.740153 27 C 8.738893 9.656892 9.422240 8.215505 7.123177 28 C 10.120805 11.042772 10.790435 9.565343 8.493506 29 C 10.854732 11.875777 11.752161 10.585361 9.433383 30 C 10.305501 11.423944 11.461632 10.390981 9.153344 31 C 8.942570 10.082174 10.175551 9.153873 7.886926 32 H 8.055128 8.510767 8.220164 7.432387 6.915336 33 H 9.090246 10.064977 10.129814 9.235316 8.168617 34 H 5.154741 6.041350 5.872638 4.756438 3.573421 35 H 6.798249 8.069781 8.394587 7.545727 6.169665 36 H 2.924825 4.245388 5.261215 5.280077 4.283752 37 H 1.084662 2.135824 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326509 9.129839 8.761522 7.499714 6.508646 42 H 11.934024 12.945466 12.795722 11.609545 10.477801 43 H 11.013565 12.184066 12.307446 11.285915 10.016256 44 H 7.009768 8.170548 8.489865 7.732943 6.498063 45 H 5.365065 6.456365 6.741789 6.029293 4.846808 46 H 6.425256 7.410920 7.280206 6.125161 4.893777 47 H 6.780470 7.934140 8.075849 7.110724 5.798474 48 H 7.825597 8.926430 8.915813 7.805252 6.523438 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532951 5.462915 6.244223 7.014407 7.069446 33 H 3.045264 3.540205 3.908228 3.884745 3.429492 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743045 4.022254 4.969792 5.021808 4.066065 36 H 7.287363 8.326460 9.605255 10.008541 9.167169 37 H 8.326625 9.166142 10.530128 11.147977 10.475026 38 H 10.060491 10.675871 12.061990 12.863610 12.365167 39 H 8.191613 8.269790 9.571476 10.685912 10.631824 40 H 5.930613 6.197826 7.548616 8.540422 8.353459 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969554 4.035289 45 H 3.457257 4.471178 5.688347 6.113846 5.417629 46 H 3.347392 3.694097 4.800136 5.516429 5.289823 47 H 4.007577 4.730945 5.656620 5.990076 5.435392 48 H 2.667836 3.178192 3.938665 4.280920 3.910815 31 32 33 34 35 31 C 0.000000 32 H 6.375660 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967817 4.926342 0.000000 35 H 2.796751 7.125199 4.719865 3.514822 0.000000 36 H 7.805893 8.862616 8.517809 5.285143 5.201969 37 H 9.093513 8.520133 9.255257 5.683794 6.805553 38 H 11.009779 9.279401 10.905260 7.065412 8.938879 39 H 9.467399 7.467684 9.521303 5.037053 8.088450 40 H 7.143340 6.521034 7.581735 2.782625 5.628286 41 H 3.371846 5.124648 4.129498 3.185817 4.516370 42 H 3.388286 7.772713 4.646760 6.937084 6.028556 43 H 2.134558 7.862641 3.941962 6.556737 4.534211 44 H 2.799887 5.165122 2.693951 3.631328 2.579788 45 H 4.099202 4.604729 3.798471 2.526328 3.094635 46 H 4.288387 7.320205 6.177616 2.623586 3.062939 47 H 4.441996 8.546111 6.759276 3.893381 2.514763 48 H 3.111576 7.776584 5.647238 3.725147 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304588 0.000000 38 H 4.709079 2.464151 0.000000 39 H 6.294499 4.960164 4.302347 0.000000 40 H 4.753801 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866429 10.171797 7.449279 5.535774 42 H 11.070752 12.231061 13.937644 11.671081 9.565511 43 H 9.656053 11.097395 13.092078 11.581006 9.260667 44 H 5.955576 7.009310 8.973180 8.261316 6.070333 45 H 4.829154 5.474973 7.277836 6.600994 4.538316 46 H 5.804340 6.860887 8.438114 6.353299 4.009198 47 H 5.388496 6.968739 8.867392 7.527505 5.133070 48 H 6.710700 8.105397 9.918124 8.070745 5.680625 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966874 4.506959 0.000000 45 H 4.552399 7.169272 6.066823 1.778052 0.000000 46 H 3.522586 6.479415 6.126619 4.755405 4.377777 47 H 4.895918 6.910536 6.020035 4.915172 4.848634 48 H 3.518312 5.183447 4.621821 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904286621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000007 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 -0.000002942 -0.000001210 2 9 -0.000001031 -0.000001308 -0.000000266 3 9 0.000000973 0.000002869 0.000000936 4 8 0.000000369 0.000000892 0.000000172 5 7 -0.000002019 0.000000671 0.000000857 6 7 -0.000002044 0.000001395 0.000001186 7 7 -0.000002970 0.000002203 0.000001726 8 7 0.000000689 -0.000000906 -0.000000519 9 7 0.000001346 0.000001228 0.000000210 10 6 -0.000002622 0.000002177 0.000001566 11 6 -0.000002348 0.000001305 0.000001134 12 6 -0.000001469 -0.000000205 0.000000320 13 6 0.000000028 -0.000000098 0.000000030 14 6 0.000000419 -0.000001188 -0.000000615 15 6 0.000001876 -0.000000887 -0.000000910 16 6 0.000000393 -0.000001418 -0.000000781 17 6 0.000000188 -0.000002602 -0.000001152 18 6 0.000000445 -0.000001504 -0.000000709 19 6 0.000001102 0.000000792 -0.000000027 20 6 0.000000607 -0.000000915 -0.000000565 21 6 0.000000197 -0.000001381 -0.000000644 22 6 0.000000347 -0.000000827 -0.000000407 23 6 0.000000980 0.000000209 -0.000000167 24 6 0.000001417 0.000000699 -0.000000149 25 6 0.000001167 0.000000167 -0.000000269 26 6 -0.000000040 0.000000390 0.000000244 27 6 0.000000459 0.000001486 0.000000452 28 6 0.000000623 0.000001810 0.000000524 29 6 0.000000000 0.000001153 0.000000546 30 6 -0.000000445 0.000000108 0.000000097 31 6 -0.000000418 -0.000000283 -0.000000001 32 1 -0.000002819 0.000002908 0.000001968 33 1 -0.000002617 0.000000777 0.000001068 34 1 0.000000503 0.000000549 0.000000113 35 1 0.000000128 -0.000001762 -0.000000738 36 1 0.000000023 -0.000003275 -0.000001360 37 1 -0.000000246 -0.000002242 -0.000000850 38 1 0.000000059 -0.000001239 -0.000000536 39 1 0.000001818 0.000001550 0.000000131 40 1 0.000001510 0.000000547 -0.000000184 41 1 0.000000872 0.000001984 0.000000600 42 1 0.000000120 0.000001484 0.000000571 43 1 -0.000000798 -0.000000471 0.000000033 44 1 -0.000001812 -0.000000896 0.000000178 45 1 -0.000001469 -0.000000584 0.000000167 46 1 0.000002241 -0.000000208 -0.000000704 47 1 0.000002278 -0.000001609 -0.000001291 48 1 0.000001924 -0.000000604 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 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 27 88 DE= 2.82D-11 DEPred=-1.18D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00260 0.00291 0.00398 0.00647 Eigenvalues --- 0.00743 0.00960 0.01014 0.01383 0.01650 Eigenvalues --- 0.01764 0.01808 0.01944 0.02034 0.02103 Eigenvalues --- 0.02148 0.02154 0.02179 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02224 0.02234 0.02246 Eigenvalues --- 0.02260 0.02268 0.02270 0.02303 0.02419 Eigenvalues --- 0.02494 0.02962 0.03194 0.03874 0.04565 Eigenvalues --- 0.04950 0.05036 0.05184 0.05444 0.05578 Eigenvalues --- 0.05663 0.05912 0.06757 0.06962 0.07482 Eigenvalues --- 0.07750 0.08501 0.08778 0.09430 0.12778 Eigenvalues --- 0.14186 0.15489 0.15691 0.15958 0.15976 Eigenvalues --- 0.15984 0.15994 0.16000 0.16002 0.16009 Eigenvalues --- 0.16017 0.16049 0.16246 0.17282 0.18075 Eigenvalues --- 0.19031 0.20086 0.21211 0.21992 0.22007 Eigenvalues --- 0.22653 0.22953 0.23101 0.23622 0.23963 Eigenvalues --- 0.24143 0.24592 0.24776 0.24894 0.24934 Eigenvalues --- 0.25135 0.25261 0.25911 0.26725 0.27169 Eigenvalues --- 0.27969 0.29453 0.30202 0.30555 0.31047 Eigenvalues --- 0.33361 0.33853 0.34377 0.34570 0.34595 Eigenvalues --- 0.34690 0.34720 0.34963 0.35390 0.35492 Eigenvalues --- 0.35509 0.35523 0.35548 0.35598 0.35603 Eigenvalues --- 0.35693 0.35989 0.36213 0.36559 0.37544 Eigenvalues --- 0.39133 0.39465 0.39656 0.42115 0.42558 Eigenvalues --- 0.43030 0.44133 0.45683 0.45842 0.46230 Eigenvalues --- 0.46884 0.47026 0.47241 0.47483 0.47548 Eigenvalues --- 0.48091 0.49483 0.49895 0.50909 0.52213 Eigenvalues --- 0.52799 0.53562 0.54245 0.56249 0.59978 Eigenvalues --- 0.64759 0.68409 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.70574498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46496473D-03 Skip linear search -- no minimum in search direction. 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 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -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 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.060378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963016 7.947838 6.665234 2 9 0 -2.011086 10.803288 2.889616 3 9 0 2.350934 9.528685 -0.056990 4 8 0 1.107016 8.410706 4.442775 5 7 0 1.133988 11.171128 5.057321 6 7 0 2.182980 10.901978 5.860198 7 7 0 2.700885 12.556641 4.412173 8 7 0 -0.483137 7.355952 6.490740 9 7 0 3.712757 4.224461 12.038969 10 6 0 3.095336 11.756948 5.438413 11 6 0 1.461337 12.153712 4.198998 12 6 0 -0.086783 10.393098 5.138054 13 6 0 -0.044953 9.172884 4.182941 14 6 0 -1.330282 8.308141 4.366303 15 6 0 -1.303728 7.079559 3.447145 16 6 0 -1.463339 7.861025 5.798933 17 6 0 -2.194665 7.256150 8.036033 18 6 0 -0.876018 7.013163 7.769761 19 6 0 2.938083 4.697817 11.320201 20 6 0 0.107445 6.424294 8.696809 21 6 0 -0.143010 6.371714 10.074295 22 6 0 0.779591 5.803404 10.938319 23 6 0 1.975741 5.285385 10.427480 24 6 0 2.242370 5.339977 9.055136 25 6 0 1.310127 5.907378 8.199178 26 6 0 0.061343 9.664371 2.744311 27 6 0 1.175572 9.352828 1.966134 28 6 0 1.266264 9.841964 0.672079 29 6 0 0.287215 10.640515 0.103484 30 6 0 -0.829294 10.957348 0.870821 31 6 0 -0.919826 10.467436 2.162858 32 1 0 4.075946 11.809894 5.889639 33 1 0 0.773208 12.537887 3.458347 34 1 0 0.973109 7.974698 5.303979 35 1 0 -2.195470 8.928505 4.118931 36 1 0 -2.751165 7.051743 8.938624 37 1 0 -1.057099 6.792203 10.479413 38 1 0 0.584369 5.765835 12.003946 39 1 0 3.171327 4.937223 8.667594 40 1 0 1.505750 5.947134 7.133914 41 1 0 1.965754 8.735909 2.374023 42 1 0 0.400656 11.001989 -0.911400 43 1 0 -1.628460 11.578196 0.483456 44 1 0 -0.935173 11.038186 4.903915 45 1 0 -0.171148 10.053149 6.171763 46 1 0 -0.415883 6.478991 3.655735 47 1 0 -2.191669 6.465496 3.611390 48 1 0 -1.283262 7.386184 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828567 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455312 3.837413 5.507699 2.828131 0.000000 6 N 5.988013 5.140456 6.076780 3.061572 1.348124 7 N 7.641801 5.253104 5.409658 4.441861 2.188842 8 N 2.555499 5.214101 7.458250 2.799152 4.384673 9 N 9.343796 12.639383 13.277861 9.056307 10.180848 10 C 7.260718 5.786309 5.976516 4.017716 2.082138 11 C 6.583813 3.949158 5.078936 3.767634 1.345119 12 C 4.072382 2.987753 5.803288 2.416289 1.449873 13 C 4.022140 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723337 3.831103 5.624387 2.928296 5.027530 16 C 1.734083 4.173855 7.184818 2.957708 4.272339 17 C 1.716941 6.253119 9.556354 5.014539 5.939673 18 C 2.539520 6.282456 8.831711 4.117571 5.355944 19 C 8.188670 11.525876 12.374268 8.027287 9.185978 20 C 3.984497 7.575438 9.555077 4.800186 6.068946 21 C 4.696626 8.645702 10.900879 6.118338 7.059400 22 C 6.071653 9.877669 11.715104 7.006948 7.970208 23 C 6.755329 10.156842 11.316823 6.807276 8.011812 24 C 6.293538 9.271100 10.029352 5.656172 7.156351 25 C 4.977571 7.949330 9.075322 4.518680 6.132647 26 C 5.240884 2.369222 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575779 4.072179 1.343947 4.036336 4.584160 29 C 7.801992 3.615414 2.349650 4.947077 5.053620 30 C 6.869145 2.344334 3.607736 4.795158 4.628926 31 C 5.549270 1.353449 4.062862 3.679165 3.618183 32 H 8.066226 6.860419 6.598635 4.739455 3.123442 33 H 6.731422 3.329352 4.888979 4.256072 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209967 35 H 2.834518 2.249450 6.202283 3.358483 4.122527 36 H 2.452788 7.156277 10.634271 6.078240 6.865003 37 H 4.417689 8.637356 11.406964 6.613921 7.305816 38 H 6.771035 10.732349 12.757193 8.027441 8.819007 39 H 7.120633 9.728986 9.893076 5.845987 7.486415 40 H 4.918572 7.346049 8.077805 3.670204 5.633876 41 H 6.582425 4.511668 2.585862 2.263388 3.717824 42 H 8.834451 4.505964 2.589252 5.990066 6.015979 43 H 7.292114 2.556657 4.508675 5.761253 5.358830 44 H 4.094465 2.295685 6.139029 3.359589 2.079094 45 H 3.531342 3.836739 6.740425 2.705683 2.048228 46 H 4.207432 4.672383 5.544388 2.582668 5.136409 47 H 3.481131 4.401137 6.593586 3.918720 5.940849 48 H 4.619311 3.528040 4.881540 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442484 0.000000 9 N 9.225328 11.340949 7.628539 0.000000 10 C 1.319571 1.359510 5.769023 10.034287 0.000000 11 C 2.201634 1.320710 5.661410 11.375723 2.088905 12 C 2.435627 3.602626 3.348300 10.005560 3.475080 13 C 3.281257 4.363712 2.969711 10.016210 4.256173 14 C 4.615487 5.856804 2.477408 10.048806 5.712247 15 C 5.708839 6.853220 3.164370 10.350660 6.722713 16 C 4.748346 6.427494 1.301726 8.885641 6.007470 17 C 6.098369 8.074279 2.308077 7.753210 7.415451 18 C 5.303469 7.402553 1.381215 6.860018 6.611379 19 C 8.299002 10.466051 6.487998 1.157935 9.189749 20 C 5.692439 7.917684 2.466479 5.385868 6.926892 21 C 6.610003 8.854416 3.731792 4.830899 7.808907 22 C 7.331595 9.585832 4.877074 3.508269 8.429492 23 C 7.242177 9.464719 5.082445 2.596090 8.247752 24 C 6.414594 8.593461 4.250726 3.508515 7.415238 25 C 5.583792 7.777423 2.869308 4.832063 6.710161 26 C 3.967589 4.256074 4.434071 11.371724 4.565323 27 C 4.310275 4.309768 5.216405 11.584449 4.639181 28 C 5.374065 4.838999 6.564867 12.913089 5.452578 29 C 6.066469 5.297371 7.223492 13.976978 6.131348 30 C 5.828443 5.249864 6.683814 13.809038 6.074946 31 C 4.846293 4.746972 5.348140 12.568737 5.339815 32 H 2.099642 2.152052 6.401887 9.771641 1.080743 33 H 3.229944 2.150831 6.134025 12.303702 3.150048 34 H 3.215920 4.977422 1.977853 8.181079 4.339047 35 H 5.108565 6.101119 3.321217 10.943591 6.142780 36 H 6.974726 8.973155 3.350915 7.706357 8.280821 37 H 6.980367 9.174018 4.069000 5.637113 8.203847 38 H 8.165854 10.403351 5.836392 3.487675 9.236050 39 H 6.666079 8.739877 4.893266 3.488172 7.545995 40 H 5.160569 7.247192 2.520736 5.647836 6.257430 41 H 4.110044 4.392319 4.984848 10.808162 4.448946 42 H 7.002944 6.004034 8.298576 14.987227 6.939120 43 H 6.625232 5.927512 7.431458 14.701562 6.848197 44 H 3.264339 3.970949 4.034996 10.905920 4.128838 45 H 2.521806 4.196690 2.733853 9.136872 3.756414 46 H 5.583598 6.871992 2.968306 9.612866 6.585091 47 H 6.623976 7.853686 3.464484 10.531314 7.699993 48 H 6.029573 6.830816 4.169376 11.308682 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547338 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216322 4.762551 4.810556 3.914175 4.677910 18 C 6.681229 4.355771 4.268530 3.669721 4.344233 19 C 10.415502 8.933364 8.936734 8.922448 9.254765 20 C 7.408749 5.334218 5.287058 4.936520 5.475378 21 C 8.397889 6.367195 6.524126 6.143332 6.765163 22 C 9.284915 7.447079 7.593972 7.342797 7.879498 23 C 9.286146 7.636804 7.628245 7.536890 7.918274 24 C 8.403516 6.804596 6.607670 6.599924 6.859338 25 C 7.418962 5.607453 5.350695 5.237018 5.548700 26 C 3.205139 2.506589 1.523979 2.531173 3.006434 27 C 3.593369 3.568862 2.536984 3.623738 3.675332 28 C 4.221540 4.698874 3.806981 4.768852 4.683666 29 C 4.521235 5.054501 4.348131 5.121317 5.137273 30 C 4.213673 4.367949 3.843129 4.414485 4.679720 31 C 3.557995 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538032 4.810385 5.840131 34 H 4.350116 2.645669 1.931017 2.509189 3.071334 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138754 5.719084 5.868505 4.950108 5.679101 37 H 8.633187 6.514452 6.807177 6.304191 7.042457 38 H 10.123797 8.306774 8.554072 8.274225 8.860566 39 H 8.658530 7.269080 6.956824 7.080161 7.202001 40 H 6.865662 5.127009 4.638791 4.612711 4.771564 41 H 3.907218 3.820871 2.739721 3.875050 3.818978 42 H 5.344874 6.099528 5.431068 6.173096 6.106333 43 H 4.866551 5.044453 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319311 6.777349 27 C 4.886683 7.252463 6.585221 10.595949 7.417492 28 C 6.136732 8.537698 7.935275 11.943188 8.798843 29 C 6.574811 8.974352 8.560526 12.967556 9.573614 30 C 5.854530 8.179448 7.946960 12.750075 9.092423 31 C 4.506643 6.814086 6.585689 11.490383 7.752084 32 H 6.803342 8.041402 7.146008 9.020386 7.254921 33 H 5.688016 7.593433 7.199362 11.312034 8.078412 34 H 2.488811 4.244434 3.228607 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863352 6.983874 42 H 7.639942 10.041094 9.638631 13.992612 10.647016 43 H 6.488369 8.720212 8.631104 13.624536 9.850647 44 H 3.342808 5.069544 4.941395 9.816879 6.063093 45 H 2.571802 3.923433 3.505989 8.053155 4.429680 46 H 2.756897 4.791143 4.174000 8.553695 5.068461 47 H 2.695053 4.494731 4.395785 9.426813 5.581139 48 H 3.437681 5.711746 5.399110 10.229146 6.520896 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038159 9.086513 9.048288 7.955110 6.740181 27 C 8.738876 9.656879 9.422247 8.215532 7.123206 28 C 10.120788 11.042758 10.790441 9.565371 8.493534 29 C 10.854714 11.875763 11.752167 10.585387 9.433409 30 C 10.305482 11.423930 11.461637 10.391005 9.153368 31 C 8.942551 10.082160 10.175556 9.153897 7.886951 32 H 8.055106 8.510761 8.220223 7.432509 6.915448 33 H 9.090209 10.064953 10.129841 9.235388 8.168685 34 H 5.154725 6.041338 5.872643 4.756465 3.573454 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924834 4.245394 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761529 7.499743 6.508676 42 H 11.934006 12.945452 12.795728 11.609571 10.477826 43 H 11.013547 12.184051 12.307451 11.285938 10.016279 44 H 7.009729 8.170520 8.489870 7.732981 6.498101 45 H 5.365026 6.456338 6.741797 6.029337 4.846855 46 H 6.425253 7.410912 7.280185 6.125128 4.893744 47 H 6.780482 7.934144 8.075831 7.110686 5.798437 48 H 7.825594 8.926424 8.915796 7.805228 6.523416 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462896 6.244197 7.014380 7.069423 33 H 3.045274 3.540226 3.908248 3.884755 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287355 8.326456 9.605251 10.008533 9.167158 37 H 8.326588 9.166108 10.530094 11.147942 10.474989 38 H 10.060466 10.675846 12.061966 12.863584 12.365141 39 H 8.191655 8.269835 9.571521 10.685955 10.631865 40 H 5.930663 6.197879 7.548666 8.540468 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347400 3.694106 4.800147 5.516441 5.289834 47 H 4.007579 4.730947 5.656623 5.990080 5.435395 48 H 2.667838 3.178191 3.938667 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967829 4.926359 0.000000 35 H 2.796749 7.125199 4.719858 3.514823 0.000000 36 H 7.805881 8.862604 8.517771 5.285140 5.201968 37 H 9.093475 8.520059 9.255176 5.683764 6.805543 38 H 11.009754 9.279359 10.905210 7.065391 8.938872 39 H 9.467439 7.467863 9.521414 5.037095 8.088460 40 H 7.143385 6.521202 7.581848 2.782693 5.628296 41 H 3.371846 5.124632 4.129524 3.185816 4.516368 42 H 3.388286 7.772683 4.646770 6.937084 6.028552 43 H 2.134559 7.862617 3.941954 6.556737 4.534208 44 H 2.799891 5.165123 2.693945 3.631329 2.579788 45 H 4.099204 4.604731 3.798468 2.526328 3.094644 46 H 4.288396 7.320203 6.177631 2.623575 3.062939 47 H 4.442000 8.546110 6.759279 3.893374 2.514761 48 H 3.111584 7.776573 5.647247 3.725136 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304615 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753784 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866397 10.171774 7.449326 5.535831 42 H 11.070745 12.231026 13.937619 11.671124 9.565556 43 H 9.656041 11.097358 13.092053 11.581045 9.260709 44 H 5.955538 7.009238 8.973133 8.261378 6.070404 45 H 4.829125 5.474900 7.277790 6.601062 4.538400 46 H 5.804352 6.860893 8.438111 6.353256 4.009149 47 H 5.388519 6.968768 8.867406 7.527452 5.133009 48 H 6.710713 8.105401 9.918121 8.070714 5.680594 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522592 6.479427 6.126630 4.755405 4.377773 47 H 4.895918 6.910539 6.020040 4.915170 4.848635 48 H 3.518307 5.183453 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903293379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000018 0.000015 -0.000019 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002928 -0.000001199 2 9 -0.000000992 -0.000001320 -0.000000272 3 9 0.000000998 0.000002863 0.000000909 4 8 0.000000412 0.000000877 0.000000245 5 7 -0.000001995 0.000000626 0.000000853 6 7 -0.000002072 0.000001472 0.000001202 7 7 -0.000002916 0.000002118 0.000001760 8 7 0.000000627 -0.000000861 -0.000000596 9 7 0.000001302 0.000001255 0.000000161 10 6 -0.000002541 0.000002218 0.000001546 11 6 -0.000002495 0.000001270 0.000001164 12 6 -0.000001396 -0.000000182 0.000000297 13 6 -0.000000098 -0.000000090 0.000000014 14 6 0.000000495 -0.000001095 -0.000000602 15 6 0.000001804 -0.000000850 -0.000000858 16 6 0.000000449 -0.000001554 -0.000000755 17 6 0.000000152 -0.000002634 -0.000001116 18 6 0.000000429 -0.000001488 -0.000000693 19 6 0.000001090 0.000000807 -0.000000021 20 6 0.000000632 -0.000000912 -0.000000573 21 6 0.000000196 -0.000001399 -0.000000592 22 6 0.000000341 -0.000000886 -0.000000451 23 6 0.000001035 0.000000186 -0.000000197 24 6 0.000001404 0.000000741 -0.000000034 25 6 0.000001184 0.000000172 -0.000000292 26 6 -0.000000014 0.000000394 0.000000154 27 6 0.000000478 0.000001458 0.000000470 28 6 0.000000565 0.000001823 0.000000558 29 6 0.000000062 0.000001154 0.000000471 30 6 -0.000000449 0.000000094 0.000000178 31 6 -0.000000480 -0.000000267 -0.000000011 32 1 -0.000002801 0.000002913 0.000001981 33 1 -0.000002593 0.000000796 0.000001025 34 1 0.000000506 0.000000542 0.000000093 35 1 0.000000134 -0.000001752 -0.000000749 36 1 0.000000030 -0.000003270 -0.000001362 37 1 -0.000000272 -0.000002269 -0.000000855 38 1 0.000000047 -0.000001279 -0.000000530 39 1 0.000001839 0.000001589 0.000000132 40 1 0.000001539 0.000000587 -0.000000188 41 1 0.000000850 0.000002000 0.000000591 42 1 0.000000115 0.000001481 0.000000573 43 1 -0.000000813 -0.000000466 0.000000036 44 1 -0.000001839 -0.000000915 0.000000151 45 1 -0.000001472 -0.000000574 0.000000176 46 1 0.000002263 -0.000000210 -0.000000701 47 1 0.000002286 -0.000001620 -0.000001301 48 1 0.000001933 -0.000000614 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001240 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 0.000000029 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 27 89 DE= -2.05D-11 DEPred=-2.06D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00262 0.00362 0.00433 0.00650 Eigenvalues --- 0.00741 0.00956 0.01052 0.01414 0.01651 Eigenvalues --- 0.01761 0.01808 0.01943 0.02037 0.02103 Eigenvalues --- 0.02148 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02224 0.02234 0.02248 Eigenvalues --- 0.02263 0.02269 0.02274 0.02311 0.02418 Eigenvalues --- 0.02494 0.02972 0.03187 0.03887 0.04572 Eigenvalues --- 0.05018 0.05045 0.05230 0.05473 0.05573 Eigenvalues --- 0.05665 0.05923 0.06752 0.06962 0.07679 Eigenvalues --- 0.07791 0.08504 0.08782 0.09452 0.12775 Eigenvalues --- 0.14312 0.15488 0.15648 0.15957 0.15977 Eigenvalues --- 0.15985 0.15993 0.16000 0.16001 0.16008 Eigenvalues --- 0.16021 0.16051 0.16227 0.17271 0.18106 Eigenvalues --- 0.19081 0.20176 0.21491 0.21998 0.22035 Eigenvalues --- 0.22681 0.22965 0.23121 0.23649 0.23934 Eigenvalues --- 0.24202 0.24590 0.24768 0.24895 0.24938 Eigenvalues --- 0.25131 0.25262 0.25906 0.26770 0.27111 Eigenvalues --- 0.28067 0.29453 0.30352 0.30616 0.31075 Eigenvalues --- 0.33367 0.33946 0.34444 0.34570 0.34614 Eigenvalues --- 0.34692 0.34717 0.34965 0.35391 0.35492 Eigenvalues --- 0.35510 0.35524 0.35548 0.35602 0.35618 Eigenvalues --- 0.35689 0.35991 0.36241 0.36592 0.37688 Eigenvalues --- 0.39161 0.39506 0.39761 0.42120 0.42555 Eigenvalues --- 0.43035 0.44144 0.45688 0.45836 0.46221 Eigenvalues --- 0.46959 0.47021 0.47273 0.47518 0.47600 Eigenvalues --- 0.48087 0.49631 0.50030 0.51570 0.52368 Eigenvalues --- 0.52850 0.53573 0.54252 0.56255 0.59974 Eigenvalues --- 0.64693 0.68315 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.91226150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50261255D-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 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.122119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947814 6.665227 2 9 0 -2.011083 10.803299 2.889622 3 9 0 2.350923 9.528676 -0.056997 4 8 0 1.107010 8.410697 4.442770 5 7 0 1.134001 11.171117 5.057322 6 7 0 2.182990 10.901959 5.860200 7 7 0 2.700908 12.556618 4.412175 8 7 0 -0.483139 7.355959 6.490742 9 7 0 3.712768 4.224496 12.038977 10 6 0 3.095352 11.756922 5.438416 11 6 0 1.461357 12.153699 4.199000 12 6 0 -0.086776 10.393096 5.138054 13 6 0 -0.044955 9.172882 4.182940 14 6 0 -1.330288 8.308146 4.366304 15 6 0 -1.303745 7.079568 3.447141 16 6 0 -1.463344 7.861024 5.798933 17 6 0 -2.194674 7.256127 8.036025 18 6 0 -0.876022 7.013157 7.769759 19 6 0 2.938091 4.697845 11.320207 20 6 0 0.107444 6.424297 8.696809 21 6 0 -0.143026 6.371689 10.074290 22 6 0 0.779578 5.803387 10.938317 23 6 0 1.975746 5.285404 10.427484 24 6 0 2.242390 5.340023 9.055143 25 6 0 1.310144 5.907416 8.199184 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175565 9.352822 1.966131 28 6 0 1.266257 9.841960 0.672076 29 6 0 0.287210 10.640517 0.103484 30 6 0 -0.829294 10.957356 0.870824 31 6 0 -0.919826 10.467442 2.162861 32 1 0 4.075962 11.809861 5.889643 33 1 0 0.773232 12.537878 3.458348 34 1 0 0.973105 7.974693 5.303976 35 1 0 -2.195474 8.928515 4.118937 36 1 0 -2.751176 7.051709 8.938613 37 1 0 -1.057130 6.792150 10.479406 38 1 0 0.584344 5.765796 12.003940 39 1 0 3.171361 4.937297 8.667606 40 1 0 1.505778 5.947193 7.133922 41 1 0 1.965745 8.735898 2.374016 42 1 0 0.400652 11.001993 -0.911399 43 1 0 -1.628458 11.578209 0.483462 44 1 0 -0.935161 11.038190 4.903917 45 1 0 -0.171143 10.053146 6.171763 46 1 0 -0.415902 6.478994 3.655725 47 1 0 -2.191688 6.465508 3.611388 48 1 0 -1.283283 7.386196 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455334 3.837416 5.507700 2.828130 0.000000 6 N 5.988032 5.140459 6.076786 3.061573 1.348124 7 N 7.641824 5.253110 5.409660 4.441859 2.188842 8 N 2.555499 5.214098 7.458249 2.799149 4.384662 9 N 9.343796 12.639375 13.277858 9.056303 10.180820 10 C 7.260738 5.786314 5.976522 4.017715 2.082138 11 C 6.583837 3.949163 5.078935 3.767632 1.345119 12 C 4.072404 2.987753 5.803288 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723324 3.831100 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272341 17 C 1.716941 6.253127 9.556356 5.014542 5.939688 18 C 2.539520 6.282457 8.831711 4.117571 5.355944 19 C 8.188671 11.525869 12.374266 8.027283 9.185952 20 C 3.984498 7.575436 9.555076 4.800184 6.068936 21 C 4.696625 8.645707 10.900886 6.118347 7.059410 22 C 6.071652 9.877672 11.715111 7.006954 7.970210 23 C 6.755330 10.156836 11.316821 6.807272 8.011790 24 C 6.293539 9.271087 10.029341 5.656157 7.156309 25 C 4.977573 7.949318 9.075311 4.518664 6.132607 26 C 5.240891 2.369221 3.620487 2.355820 2.961571 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584161 29 C 7.801997 3.615414 2.349650 4.947077 5.053622 30 C 6.869152 2.344334 3.607736 4.795158 4.628929 31 C 5.549279 1.353449 4.062862 3.679165 3.618185 32 H 8.066245 6.860424 6.598643 4.739455 3.123442 33 H 6.731447 3.329358 4.888973 4.256068 2.134223 34 H 4.164956 4.768174 5.749198 0.974528 3.209961 35 H 2.834520 2.249450 6.202285 3.358482 4.122527 36 H 2.452788 7.156287 10.634273 6.078244 6.865022 37 H 4.417687 8.637369 11.406979 6.613937 7.305847 38 H 6.771034 10.732356 12.757204 8.027452 8.819020 39 H 7.120635 9.728967 9.893057 5.845964 7.486354 40 H 4.918575 7.346030 8.077785 3.670173 5.633815 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834455 4.505964 2.589252 5.990066 6.015981 43 H 7.292122 2.556657 4.508675 5.761253 5.358833 44 H 4.094493 2.295684 6.139027 3.359589 2.079094 45 H 3.531365 3.836738 6.740425 2.705685 2.048228 46 H 4.207419 4.672379 5.544383 2.582669 5.136408 47 H 3.481109 4.401135 6.593585 3.918720 5.940849 48 H 4.619299 3.528034 4.881540 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481065 6.442472 0.000000 9 N 9.225293 11.340909 7.628540 0.000000 10 C 1.319571 1.359510 5.769009 10.034244 0.000000 11 C 2.201634 1.320710 5.661400 11.375691 2.088905 12 C 2.435627 3.602626 3.348293 10.005543 3.475080 13 C 3.281258 4.363713 2.969708 10.016203 4.256174 14 C 4.615486 5.856805 2.477409 10.048807 5.712247 15 C 5.708840 6.853220 3.164379 10.350676 6.722714 16 C 4.748346 6.427495 1.301726 8.885642 6.007470 17 C 6.098381 8.074294 2.308076 7.753211 7.415464 18 C 5.303466 7.402551 1.381215 6.860018 6.611375 19 C 8.298969 10.466015 6.487999 1.157935 9.189710 20 C 5.692425 7.917671 2.466479 5.385868 6.926876 21 C 6.610012 8.854425 3.731794 4.830898 7.808915 22 C 7.331594 9.585831 4.877075 3.508269 8.429490 23 C 7.242149 9.464689 5.082446 2.596090 8.247719 24 C 6.414540 8.593406 4.250725 3.508515 7.415177 25 C 5.583742 7.777374 2.869306 4.832063 6.710107 26 C 3.967593 4.256077 4.434069 11.371719 4.565326 27 C 4.310279 4.309770 5.216404 11.584445 4.639185 28 C 5.374070 4.839002 6.564866 12.913085 5.452583 29 C 6.066474 5.297377 7.223491 13.976973 6.131355 30 C 5.828447 5.249870 6.683813 13.809032 6.074952 31 C 4.846297 4.746977 5.348138 12.568730 5.339820 32 H 2.099642 2.152052 6.401873 9.771591 1.080743 33 H 3.229944 2.150831 6.134017 12.303674 3.150048 34 H 3.215913 4.977414 1.977850 8.181074 4.339039 35 H 5.108564 6.101121 3.321216 10.943590 6.142780 36 H 6.974743 8.973175 3.350915 7.706359 8.280839 37 H 6.980399 9.174052 4.069003 5.637112 8.203880 38 H 8.165867 10.403365 5.836394 3.487674 9.236063 39 H 6.666003 8.739798 4.893264 3.488173 7.545909 40 H 5.160493 7.247119 2.520734 5.647836 6.257351 41 H 4.110048 4.392318 4.984846 10.808159 4.448948 42 H 7.002949 6.004039 8.298575 14.987222 6.939127 43 H 6.625237 5.927519 7.431457 14.701555 6.848203 44 H 3.264338 3.970949 4.034991 10.905904 4.128838 45 H 2.521805 4.196689 2.733844 9.136855 3.756414 46 H 5.583599 6.871990 2.968318 9.612887 6.585091 47 H 6.623977 7.853686 3.464494 10.531334 7.699993 48 H 6.029575 6.830816 4.169384 11.308698 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956871 2.518775 1.506668 2.483359 17 C 7.216338 4.762566 4.810562 3.914175 4.677904 18 C 6.681229 4.355773 4.268531 3.669722 4.344236 19 C 10.415473 8.933349 8.936728 8.922450 9.254780 20 C 7.408739 5.334212 5.287056 4.936521 5.475386 21 C 8.397899 6.367205 6.524133 6.143335 6.765166 22 C 9.284917 7.447083 7.593976 7.342800 7.879505 23 C 9.286123 7.636791 7.628240 7.536892 7.918287 24 C 8.403470 6.804568 6.607656 6.599924 6.859357 25 C 7.418921 5.607426 5.350680 5.237018 5.548718 26 C 3.205140 2.506589 1.523979 2.531173 3.006432 27 C 3.593368 3.568862 2.536984 3.623738 3.675331 28 C 4.221539 4.698874 3.806982 4.768852 4.683664 29 C 4.521237 5.054501 4.348131 5.121317 5.137270 30 C 4.213677 4.367948 3.843129 4.414485 4.679717 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181550 6.618921 7.568537 33 H 1.081515 2.856767 3.538031 4.810386 5.840129 34 H 4.350109 2.645666 1.931016 2.509191 3.071340 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138775 5.719102 5.868512 4.950107 5.679093 37 H 8.633219 6.514479 6.807192 6.304195 7.042455 38 H 10.123811 8.306786 8.554081 8.274228 8.860570 39 H 8.658465 7.269039 6.956802 7.080160 7.202024 40 H 6.865599 5.126965 4.638765 4.612709 4.771588 41 H 3.907215 3.820871 2.739721 3.875050 3.818978 42 H 5.344876 6.099527 5.431068 6.173096 6.106330 43 H 4.866556 5.044453 4.688199 5.085142 5.396907 44 H 2.735794 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001793 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319306 6.777348 27 C 4.886683 7.252466 6.585222 10.595945 7.417491 28 C 6.136733 8.537700 7.935275 11.943184 8.798842 29 C 6.574812 8.974355 8.560527 12.967552 9.573613 30 C 5.854531 8.179453 7.946961 12.750069 9.092422 31 C 4.506645 6.814092 6.585690 11.490377 7.752083 32 H 6.803341 8.041413 7.146003 9.020341 7.254903 33 H 5.688020 7.593450 7.199364 11.312009 8.078405 34 H 2.488812 4.244438 3.228608 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027461 2.685804 4.597539 2.150717 41 H 4.924846 7.180331 6.336996 9.863349 6.983874 42 H 7.639942 10.041097 9.638632 13.992608 10.647016 43 H 6.488370 8.720218 8.631105 13.624530 9.850646 44 H 3.342814 5.069563 4.941400 9.816864 6.063090 45 H 2.571805 3.923450 3.505991 8.053140 4.429674 46 H 2.756897 4.791137 4.174005 8.553716 5.068472 47 H 2.695051 4.494719 4.395787 9.426832 5.581148 48 H 3.437681 5.711740 5.399113 10.229162 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038166 9.086518 9.048284 7.955097 6.740168 27 C 8.738884 9.656885 9.422244 8.215520 7.123194 28 C 10.120795 11.042764 10.790439 9.565359 8.493523 29 C 10.854721 11.875768 11.752164 10.585375 9.433398 30 C 10.305488 11.423934 11.461633 10.390993 9.153357 31 C 8.942557 10.082164 10.175552 9.153884 7.886939 32 H 8.055113 8.510757 8.220185 7.432441 6.915388 33 H 9.090220 10.064956 10.129821 9.235348 8.168649 34 H 5.154733 6.041343 5.872640 4.756451 3.573438 35 H 6.798245 8.069777 8.394587 7.545730 6.169669 36 H 2.924831 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129834 8.761527 7.499731 6.508664 42 H 11.934014 12.945458 12.795725 11.609560 10.477816 43 H 11.013552 12.184055 12.307446 11.285927 10.016268 44 H 7.009740 8.170525 8.489859 7.732956 6.498078 45 H 5.365038 6.456342 6.741784 6.029307 4.846826 46 H 6.425260 7.410922 7.280203 6.125153 4.893767 47 H 6.780481 7.934149 8.075848 7.110713 5.798462 48 H 7.825599 8.926431 8.915810 7.805246 6.523432 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462901 6.244204 7.014388 7.069430 33 H 3.045272 3.540221 3.908243 3.884753 3.429493 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287360 8.326459 9.605254 10.008538 9.167165 37 H 8.326603 9.166123 10.530109 11.147956 10.475003 38 H 10.060475 10.675857 12.061976 12.863594 12.365150 39 H 8.191635 8.269815 9.571502 10.685936 10.631846 40 H 5.930641 6.197856 7.548645 8.540449 8.353484 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688346 6.113845 5.417630 46 H 3.347396 3.694101 4.800142 5.516435 5.289829 47 H 4.007578 4.730946 5.656622 5.990078 5.435393 48 H 2.667837 3.178191 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967821 4.926352 0.000000 35 H 2.796750 7.125199 4.719861 3.514823 0.000000 36 H 7.805888 8.862620 8.517793 5.285144 5.201969 37 H 9.093489 8.520093 9.255207 5.683778 6.805545 38 H 11.009762 9.279372 10.905224 7.065401 8.938873 39 H 9.467419 7.467766 9.521356 5.037074 8.088456 40 H 7.143365 6.521116 7.581794 2.782661 5.628293 41 H 3.371846 5.124636 4.129517 3.185817 4.516369 42 H 3.388286 7.772692 4.646768 6.937084 6.028554 43 H 2.134559 7.862624 3.941957 6.556737 4.534210 44 H 2.799889 5.165123 2.693946 3.631327 2.579788 45 H 4.099203 4.604731 3.798468 2.526326 3.094641 46 H 4.288392 7.320204 6.177627 2.623583 3.062939 47 H 4.441998 8.546110 6.759279 3.893380 2.514762 48 H 3.111580 7.776576 5.647245 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304605 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866412 10.171785 7.449306 5.535806 42 H 11.070749 12.231040 13.937629 11.671106 9.565538 43 H 9.656048 11.097372 13.092060 11.581027 9.260691 44 H 5.955560 7.009265 8.973146 8.261342 6.070367 45 H 4.829145 5.474929 7.277803 6.601020 4.538355 46 H 5.804344 6.860894 8.438119 6.353286 4.009180 47 H 5.388504 6.968758 8.867406 7.527487 5.133046 48 H 6.710704 8.105401 9.918127 8.070736 5.680615 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522589 6.479422 6.126625 4.755405 4.377775 47 H 4.895918 6.910537 6.020038 4.915171 4.848636 48 H 3.518309 5.183450 4.621826 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904187519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000003 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2260 856. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000002870 -0.000001246 2 9 -0.000001031 -0.000001309 -0.000000270 3 9 0.000000987 0.000002877 0.000000918 4 8 0.000000389 0.000000889 0.000000252 5 7 -0.000002053 0.000000840 0.000000804 6 7 -0.000002035 0.000001371 0.000001151 7 7 -0.000003065 0.000002225 0.000001611 8 7 0.000000575 -0.000000995 -0.000000454 9 7 0.000001284 0.000001227 0.000000153 10 6 -0.000002534 0.000002154 0.000001732 11 6 -0.000002509 0.000001130 0.000001148 12 6 -0.000001352 -0.000000257 0.000000267 13 6 -0.000000039 -0.000000045 0.000000061 14 6 0.000000554 -0.000001094 -0.000000602 15 6 0.000001814 -0.000000916 -0.000000905 16 6 0.000000363 -0.000001489 -0.000000738 17 6 0.000000293 -0.000002611 -0.000001108 18 6 0.000000512 -0.000001503 -0.000000751 19 6 0.000001325 0.000000700 0.000000174 20 6 0.000000591 -0.000000894 -0.000000569 21 6 0.000000244 -0.000001385 -0.000000730 22 6 0.000000218 -0.000000755 -0.000000399 23 6 0.000000879 0.000000249 -0.000000230 24 6 0.000001340 0.000000734 -0.000000337 25 6 0.000001144 0.000000163 -0.000000225 26 6 0.000000013 0.000000374 0.000000145 27 6 0.000000443 0.000001471 0.000000511 28 6 0.000000578 0.000001811 0.000000554 29 6 0.000000051 0.000001169 0.000000471 30 6 -0.000000465 0.000000087 0.000000159 31 6 -0.000000415 -0.000000297 -0.000000010 32 1 -0.000002760 0.000002929 0.000001996 33 1 -0.000002521 0.000000792 0.000001108 34 1 0.000000502 0.000000560 0.000000060 35 1 0.000000111 -0.000001754 -0.000000742 36 1 0.000000022 -0.000003267 -0.000001335 37 1 -0.000000242 -0.000002210 -0.000000831 38 1 0.000000087 -0.000001241 -0.000000509 39 1 0.000001845 0.000001512 0.000000147 40 1 0.000001519 0.000000531 -0.000000166 41 1 0.000000852 0.000002016 0.000000596 42 1 0.000000119 0.000001479 0.000000572 43 1 -0.000000823 -0.000000474 0.000000033 44 1 -0.000001828 -0.000000914 0.000000163 45 1 -0.000001484 -0.000000571 0.000000162 46 1 0.000002244 -0.000000192 -0.000000707 47 1 0.000002282 -0.000001621 -0.000001298 48 1 0.000001936 -0.000000628 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000073 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 27 90 DE= 2.18D-11 DEPred=-7.12D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00181 0.00259 0.00390 0.00643 Eigenvalues --- 0.00739 0.00953 0.01112 0.01418 0.01652 Eigenvalues --- 0.01791 0.01820 0.01942 0.02035 0.02103 Eigenvalues --- 0.02149 0.02155 0.02183 0.02198 0.02200 Eigenvalues --- 0.02210 0.02213 0.02225 0.02234 0.02250 Eigenvalues --- 0.02263 0.02268 0.02272 0.02310 0.02418 Eigenvalues --- 0.02494 0.02957 0.03197 0.03868 0.04571 Eigenvalues --- 0.04939 0.05034 0.05213 0.05483 0.05582 Eigenvalues --- 0.05666 0.05926 0.06755 0.06991 0.07396 Eigenvalues --- 0.07717 0.08512 0.08771 0.09463 0.12737 Eigenvalues --- 0.14379 0.15557 0.15648 0.15957 0.15975 Eigenvalues --- 0.15987 0.15991 0.16000 0.16001 0.16008 Eigenvalues --- 0.16016 0.16063 0.16252 0.17296 0.18079 Eigenvalues --- 0.19071 0.19998 0.21539 0.21993 0.22011 Eigenvalues --- 0.22613 0.22960 0.23094 0.23650 0.24018 Eigenvalues --- 0.24252 0.24587 0.24772 0.24901 0.24924 Eigenvalues --- 0.25131 0.25264 0.25909 0.26767 0.27170 Eigenvalues --- 0.28001 0.29479 0.30462 0.30621 0.31101 Eigenvalues --- 0.33377 0.33951 0.34464 0.34571 0.34681 Eigenvalues --- 0.34692 0.34720 0.34951 0.35381 0.35491 Eigenvalues --- 0.35503 0.35518 0.35547 0.35597 0.35617 Eigenvalues --- 0.35706 0.35993 0.36269 0.36576 0.37382 Eigenvalues --- 0.39192 0.39472 0.40055 0.42203 0.42553 Eigenvalues --- 0.43050 0.44164 0.45661 0.45847 0.46188 Eigenvalues --- 0.46940 0.47166 0.47243 0.47516 0.47598 Eigenvalues --- 0.48087 0.49548 0.49942 0.51522 0.52381 Eigenvalues --- 0.52830 0.53576 0.54248 0.56232 0.59970 Eigenvalues --- 0.64750 0.68488 1.30042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.37368195D-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: 0.26110 0.73890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 0.00000 1.92874 A36 1.89982 0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 0.00000 2.11063 A49 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 -0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09128 0.00000 -0.00000 0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 0.00000 2.10168 A60 2.08658 -0.00000 -0.00000 0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 -0.00000 0.00000 -0.00000 2.10474 A64 2.08371 0.00000 -0.00000 0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 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-0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.651098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963017 7.947837 6.665234 2 9 0 -2.011086 10.803290 2.889616 3 9 0 2.350932 9.528681 -0.056991 4 8 0 1.107015 8.410705 4.442775 5 7 0 1.133991 11.171128 5.057319 6 7 0 2.182982 10.901977 5.860197 7 7 0 2.700890 12.556638 4.412171 8 7 0 -0.483138 7.355954 6.490741 9 7 0 3.712758 4.224464 12.038970 10 6 0 3.095339 11.756945 5.438411 11 6 0 1.461340 12.153711 4.198997 12 6 0 -0.086782 10.393099 5.138053 13 6 0 -0.044953 9.172884 4.182941 14 6 0 -1.330283 8.308143 4.366304 15 6 0 -1.303731 7.079561 3.447146 16 6 0 -1.463340 7.861026 5.798934 17 6 0 -2.194666 7.256148 8.036033 18 6 0 -0.876019 7.013163 7.769762 19 6 0 2.938084 4.697819 11.320201 20 6 0 0.107445 6.424295 8.696810 21 6 0 -0.143015 6.371704 10.074294 22 6 0 0.779586 5.803394 10.938318 23 6 0 1.975741 5.285387 10.427480 24 6 0 2.242376 5.339989 9.055137 25 6 0 1.310132 5.907389 8.199180 26 6 0 0.061343 9.664370 2.744311 27 6 0 1.175571 9.352826 1.966134 28 6 0 1.266263 9.841961 0.672078 29 6 0 0.287214 10.640513 0.103483 30 6 0 -0.829294 10.957348 0.870820 31 6 0 -0.919826 10.467437 2.162857 32 1 0 4.075949 11.809890 5.889638 33 1 0 0.773213 12.537885 3.458345 34 1 0 0.973108 7.974698 5.303979 35 1 0 -2.195471 8.928508 4.118933 36 1 0 -2.751166 7.051740 8.938624 37 1 0 -1.057109 6.792184 10.479412 38 1 0 0.584360 5.765817 12.003944 39 1 0 3.171336 4.937243 8.667597 40 1 0 1.505759 5.947154 7.133917 41 1 0 1.965752 8.735906 2.374023 42 1 0 0.400656 11.001987 -0.911401 43 1 0 -1.628459 11.578196 0.483456 44 1 0 -0.935171 11.038188 4.903916 45 1 0 -0.171146 10.053150 6.171763 46 1 0 -0.415886 6.478992 3.655735 47 1 0 -2.191672 6.465499 3.611392 48 1 0 -1.283267 7.386186 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828569 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455316 3.837414 5.507699 2.828131 0.000000 6 N 5.988017 5.140457 6.076781 3.061573 1.348124 7 N 7.641805 5.253105 5.409658 4.441861 2.188842 8 N 2.555499 5.214101 7.458250 2.799152 4.384672 9 N 9.343796 12.639383 13.277860 9.056306 10.180846 10 C 7.260722 5.786310 5.976516 4.017716 2.082138 11 C 6.583817 3.949159 5.078936 3.767634 1.345119 12 C 4.072385 2.987754 5.803288 2.416289 1.449873 13 C 4.022141 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723336 3.831102 5.624387 2.928296 5.027530 16 C 1.734084 4.173856 7.184817 2.957708 4.272340 17 C 1.716941 6.253121 9.556354 5.014539 5.939676 18 C 2.539520 6.282457 8.831710 4.117571 5.355946 19 C 8.188671 11.525876 12.374267 8.027286 9.185977 20 C 3.984497 7.575438 9.555076 4.800185 6.068946 21 C 4.696626 8.645706 10.900881 6.118341 7.059408 22 C 6.071652 9.877672 11.715107 7.006951 7.970214 23 C 6.755329 10.156842 11.316822 6.807275 8.011811 24 C 6.293538 9.271097 10.029348 5.656167 7.156343 25 C 4.977572 7.949327 9.075317 4.518675 6.132639 26 C 5.240886 2.369222 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584160 29 C 7.801993 3.615414 2.349650 4.947077 5.053620 30 C 6.869146 2.344334 3.607736 4.795158 4.628926 31 C 5.549272 1.353449 4.062862 3.679165 3.618183 32 H 8.066230 6.860420 6.598636 4.739456 3.123442 33 H 6.731426 3.329353 4.888977 4.256071 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209967 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156280 10.634272 6.078240 6.865007 37 H 4.417688 8.637363 11.406969 6.613927 7.305830 38 H 6.771035 10.732355 12.757197 8.027445 8.819017 39 H 7.120634 9.728980 9.893068 5.845980 7.486401 40 H 4.918573 7.346042 8.077797 3.670194 5.633859 41 H 6.582425 4.511668 2.585862 2.263387 3.717824 42 H 8.834452 4.505964 2.589252 5.990066 6.015980 43 H 7.292115 2.556657 4.508675 5.761253 5.358831 44 H 4.094469 2.295686 6.139029 3.359589 2.079094 45 H 3.531346 3.836740 6.740425 2.705683 2.048228 46 H 4.207430 4.672381 5.544386 2.582668 5.136408 47 H 3.481128 4.401137 6.593586 3.918720 5.940849 48 H 4.619309 3.528038 4.881540 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481078 6.442484 0.000000 9 N 9.225326 11.340946 7.628539 0.000000 10 C 1.319571 1.359510 5.769022 10.034284 0.000000 11 C 2.201634 1.320710 5.661409 11.375721 2.088905 12 C 2.435627 3.602626 3.348300 10.005559 3.475080 13 C 3.281257 4.363713 2.969711 10.016209 4.256173 14 C 4.615487 5.856804 2.477408 10.048806 5.712248 15 C 5.708840 6.853220 3.164371 10.350661 6.722713 16 C 4.748347 6.427494 1.301726 8.885641 6.007471 17 C 6.098372 8.074282 2.308077 7.753211 7.415455 18 C 5.303471 7.402554 1.381215 6.860018 6.611380 19 C 8.299000 10.466049 6.487998 1.157935 9.189747 20 C 5.692440 7.917684 2.466479 5.385868 6.926892 21 C 6.610011 8.854425 3.731793 4.830899 7.808916 22 C 7.331602 9.585839 4.877075 3.508269 8.429499 23 C 7.242176 9.464718 5.082445 2.596090 8.247750 24 C 6.414584 8.593451 4.250725 3.508515 7.415226 25 C 5.583782 7.777413 2.869307 4.832063 6.710150 26 C 3.967590 4.256075 4.434071 11.371724 4.565323 27 C 4.310276 4.309768 5.216405 11.584448 4.639182 28 C 5.374066 4.838999 6.564867 12.913088 5.452578 29 C 6.066470 5.297372 7.223492 13.976977 6.131349 30 C 5.828443 5.249865 6.683814 13.809038 6.074947 31 C 4.846294 4.746972 5.348140 12.568737 5.339816 32 H 2.099642 2.152052 6.401886 9.771637 1.080743 33 H 3.229944 2.150831 6.134024 12.303700 3.150048 34 H 3.215920 4.977421 1.977852 8.181078 4.339047 35 H 5.108565 6.101120 3.321217 10.943591 6.142780 36 H 6.974730 8.973160 3.350915 7.706358 8.280825 37 H 6.980382 9.174034 4.069002 5.637113 8.203863 38 H 8.165866 10.403363 5.836393 3.487675 9.236063 39 H 6.666062 8.739859 4.893265 3.488172 7.545976 40 H 5.160549 7.247173 2.520735 5.647836 6.257410 41 H 4.110045 4.392319 4.984847 10.808161 4.448946 42 H 7.002944 6.004034 8.298575 14.987226 6.939120 43 H 6.625233 5.927513 7.431458 14.701561 6.848197 44 H 3.264338 3.970949 4.034996 10.905919 4.128838 45 H 2.521805 4.196690 2.733853 9.136871 3.756414 46 H 5.583598 6.871991 2.968307 9.612868 6.585091 47 H 6.623977 7.853686 3.464485 10.531315 7.699993 48 H 6.029574 6.830816 4.169377 11.308684 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518774 1.506667 2.483359 17 C 7.216325 4.762555 4.810557 3.914175 4.677909 18 C 6.681231 4.355773 4.268530 3.669722 4.344233 19 C 10.415500 8.933363 8.936733 8.922448 9.254766 20 C 7.408749 5.334218 5.287058 4.936520 5.475378 21 C 8.397897 6.367201 6.524129 6.143334 6.765162 22 C 9.284922 7.447084 7.593975 7.342798 7.879498 23 C 9.286145 7.636804 7.628245 7.536890 7.918275 24 C 8.403507 6.804590 6.607666 6.599923 6.859341 25 C 7.418953 5.607447 5.350691 5.237017 5.548703 26 C 3.205139 2.506589 1.523979 2.531173 3.006433 27 C 3.593368 3.568862 2.536984 3.623738 3.675332 28 C 4.221539 4.698874 3.806982 4.768852 4.683665 29 C 4.521235 5.054501 4.348131 5.121317 5.137272 30 C 4.213673 4.367949 3.843129 4.414485 4.679719 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538032 4.810385 5.840130 34 H 4.350116 2.645669 1.931017 2.509189 3.071335 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138758 5.719088 5.868506 4.950108 5.679100 37 H 8.633202 6.514464 6.807183 6.304193 7.042456 38 H 10.123808 8.306782 8.554077 8.274226 8.860565 39 H 8.658515 7.269070 6.956817 7.080160 7.202005 40 H 6.865645 5.126996 4.638782 4.612709 4.771568 41 H 3.907218 3.820871 2.739721 3.875050 3.818978 42 H 5.344874 6.099528 5.431068 6.173096 6.106332 43 H 4.866552 5.044453 4.688199 5.085142 5.396909 44 H 2.735794 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001795 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319310 6.777349 27 C 4.886683 7.252463 6.585221 10.595948 7.417492 28 C 6.136733 8.537698 7.935275 11.943187 8.798842 29 C 6.574812 8.974352 8.560526 12.967555 9.573614 30 C 5.854530 8.179449 7.946960 12.750074 9.092423 31 C 4.506644 6.814087 6.585690 11.490383 7.752085 32 H 6.803343 8.041405 7.146009 9.020384 7.254921 33 H 5.688017 7.593437 7.199364 11.312033 8.078413 34 H 2.488811 4.244435 3.228607 7.126990 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185301 5.879641 4.636446 2.673582 3.405819 40 H 3.776325 4.027459 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336995 9.863351 6.983874 42 H 7.639942 10.041095 9.638631 13.992611 10.647016 43 H 6.488369 8.720213 8.631104 13.624536 9.850648 44 H 3.342809 5.069548 4.941397 9.816878 6.063094 45 H 2.571803 3.923437 3.505991 8.053155 4.429681 46 H 2.756897 4.791142 4.174000 8.553698 5.068462 47 H 2.695052 4.494728 4.395785 9.426814 5.581139 48 H 3.437681 5.711745 5.399110 10.229148 6.520896 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038163 9.086516 9.048288 7.955106 6.740176 27 C 8.738879 9.656881 9.422246 8.215528 7.123202 28 C 10.120791 11.042761 10.790440 9.565366 8.493530 29 C 10.854717 11.875765 11.752167 10.585383 9.433405 30 C 10.305485 11.423933 11.461637 10.391002 9.153364 31 C 8.942555 10.082163 10.175556 9.153893 7.886947 32 H 8.055115 8.510769 8.220221 7.432497 6.915436 33 H 9.090217 10.064960 10.129840 9.235380 8.168677 34 H 5.154728 6.041340 5.872643 4.756461 3.573449 35 H 6.798246 8.069778 8.394588 7.545731 6.169670 36 H 2.924833 4.245393 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129829 8.761528 7.499738 6.508672 42 H 11.934010 12.945455 12.795728 11.609567 10.477822 43 H 11.013550 12.184055 12.307451 11.285935 10.016276 44 H 7.009735 8.170525 8.489870 7.732976 6.498096 45 H 5.365034 6.456344 6.741797 6.029331 4.846849 46 H 6.425253 7.410912 7.280187 6.125132 4.893748 47 H 6.780479 7.934142 8.075832 7.110690 5.798441 48 H 7.825594 8.926424 8.915798 7.805231 6.523418 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462897 6.244198 7.014381 7.069424 33 H 3.045274 3.540225 3.908246 3.884754 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287356 8.326456 9.605251 10.008534 9.167160 37 H 8.326594 9.166114 10.530100 11.147948 10.474995 38 H 10.060470 10.675851 12.061970 12.863589 12.365146 39 H 8.191648 8.269828 9.571514 10.685948 10.631859 40 H 5.930655 6.197871 7.548658 8.540461 8.353496 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917897 4.969559 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347398 3.694104 4.800145 5.516439 5.289832 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375644 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967829 4.926358 0.000000 35 H 2.796749 7.125200 4.719859 3.514823 0.000000 36 H 7.805883 8.862608 8.517775 5.285141 5.201968 37 H 9.093482 8.520076 9.255190 5.683769 6.805545 38 H 11.009758 9.279373 10.905220 7.065395 8.938874 39 H 9.467433 7.467842 9.521400 5.037089 8.088458 40 H 7.143378 6.521180 7.581833 2.782683 5.628295 41 H 3.371846 5.124633 4.129522 3.185816 4.516368 42 H 3.388286 7.772684 4.646769 6.937084 6.028553 43 H 2.134559 7.862618 3.941954 6.556737 4.534209 44 H 2.799891 5.165123 2.693945 3.631329 2.579788 45 H 4.099204 4.604731 3.798468 2.526328 3.094644 46 H 4.288394 7.320204 6.177629 2.623576 3.062939 47 H 4.441999 8.546111 6.759279 3.893375 2.514761 48 H 3.111582 7.776574 5.647246 3.725137 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479162 0.000000 41 H 8.257101 8.866402 10.171777 7.449319 5.535822 42 H 11.070746 12.231032 13.937624 11.671117 9.565549 43 H 9.656042 11.097365 13.092058 11.581039 9.260702 44 H 5.955542 7.009249 8.973141 8.261369 6.070393 45 H 4.829129 5.474913 7.277799 6.601052 4.538387 46 H 5.804351 6.860891 8.438110 6.353261 4.009155 47 H 5.388517 6.968763 8.867403 7.527459 5.133017 48 H 6.710711 8.105400 9.918121 8.070717 5.680597 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479425 6.126628 4.755405 4.377774 47 H 4.895918 6.910539 6.020039 4.915170 4.848636 48 H 3.518308 5.183452 4.621830 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902712895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3145 1681. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2831 1602. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000002948 -0.000001206 2 9 -0.000000977 -0.000001316 -0.000000263 3 9 0.000001011 0.000002857 0.000000897 4 8 0.000000436 0.000000848 0.000000223 5 7 -0.000002008 0.000000665 0.000000940 6 7 -0.000002087 0.000001421 0.000001074 7 7 -0.000002816 0.000002137 0.000001732 8 7 0.000000601 -0.000000847 -0.000000546 9 7 0.000001272 0.000001274 0.000000143 10 6 -0.000002628 0.000002261 0.000001607 11 6 -0.000002512 0.000001176 0.000001204 12 6 -0.000001356 -0.000000236 0.000000282 13 6 -0.000000127 -0.000000034 0.000000027 14 6 0.000000533 -0.000001089 -0.000000610 15 6 0.000001839 -0.000000864 -0.000000860 16 6 0.000000496 -0.000001557 -0.000000698 17 6 0.000000135 -0.000002630 -0.000001121 18 6 0.000000438 -0.000001467 -0.000000812 19 6 0.000001164 0.000000764 0.000000026 20 6 0.000000631 -0.000000924 -0.000000512 21 6 0.000000195 -0.000001437 -0.000000621 22 6 0.000000381 -0.000000876 -0.000000471 23 6 0.000000962 0.000000221 -0.000000205 24 6 0.000001388 0.000000741 -0.000000053 25 6 0.000001219 0.000000181 -0.000000273 26 6 -0.000000026 0.000000388 0.000000176 27 6 0.000000509 0.000001452 0.000000447 28 6 0.000000521 0.000001829 0.000000596 29 6 0.000000068 0.000001159 0.000000466 30 6 -0.000000431 0.000000088 0.000000157 31 6 -0.000000503 -0.000000250 0.000000014 32 1 -0.000002799 0.000002918 0.000001970 33 1 -0.000002607 0.000000821 0.000001014 34 1 0.000000487 0.000000545 0.000000095 35 1 0.000000116 -0.000001735 -0.000000750 36 1 0.000000037 -0.000003271 -0.000001357 37 1 -0.000000272 -0.000002255 -0.000000855 38 1 0.000000053 -0.000001274 -0.000000534 39 1 0.000001830 0.000001585 0.000000140 40 1 0.000001523 0.000000580 -0.000000190 41 1 0.000000854 0.000001999 0.000000590 42 1 0.000000113 0.000001481 0.000000579 43 1 -0.000000809 -0.000000468 0.000000036 44 1 -0.000001856 -0.000000891 0.000000127 45 1 -0.000001477 -0.000000575 0.000000173 46 1 0.000002246 -0.000000203 -0.000000707 47 1 0.000002268 -0.000001626 -0.000001297 48 1 0.000001931 -0.000000616 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 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 27 91 DE= 7.28D-12 DEPred=-2.65D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00262 0.00366 0.00410 0.00650 Eigenvalues --- 0.00736 0.00935 0.01012 0.01406 0.01652 Eigenvalues --- 0.01754 0.01808 0.01942 0.02035 0.02103 Eigenvalues --- 0.02148 0.02154 0.02181 0.02198 0.02200 Eigenvalues --- 0.02210 0.02214 0.02225 0.02234 0.02247 Eigenvalues --- 0.02265 0.02268 0.02274 0.02308 0.02407 Eigenvalues --- 0.02494 0.02945 0.03189 0.03881 0.04572 Eigenvalues --- 0.04985 0.05049 0.05211 0.05444 0.05574 Eigenvalues --- 0.05665 0.05925 0.06749 0.06968 0.07687 Eigenvalues --- 0.07729 0.08493 0.08769 0.09436 0.12757 Eigenvalues --- 0.14241 0.15561 0.15615 0.15957 0.15975 Eigenvalues --- 0.15983 0.15994 0.15997 0.16001 0.16008 Eigenvalues --- 0.16017 0.16060 0.16244 0.17299 0.18074 Eigenvalues --- 0.19091 0.20111 0.21504 0.21998 0.22067 Eigenvalues --- 0.22721 0.22973 0.23118 0.23643 0.23998 Eigenvalues --- 0.24254 0.24575 0.24769 0.24884 0.24932 Eigenvalues --- 0.25107 0.25251 0.25890 0.26906 0.27060 Eigenvalues --- 0.27962 0.29457 0.30321 0.30607 0.31025 Eigenvalues --- 0.33370 0.33914 0.34359 0.34567 0.34581 Eigenvalues --- 0.34689 0.34720 0.34966 0.35385 0.35492 Eigenvalues --- 0.35512 0.35522 0.35547 0.35600 0.35610 Eigenvalues --- 0.35691 0.35993 0.36210 0.36586 0.37668 Eigenvalues --- 0.39200 0.39534 0.40008 0.42171 0.42548 Eigenvalues --- 0.43059 0.44144 0.45696 0.45832 0.46187 Eigenvalues --- 0.46914 0.47001 0.47275 0.47514 0.47599 Eigenvalues --- 0.48090 0.49593 0.50010 0.51471 0.52280 Eigenvalues --- 0.52919 0.53553 0.54238 0.56277 0.60003 Eigenvalues --- 0.64724 0.68325 1.30031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.59164606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48070666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.221054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.947799 6.665221 2 9 0 -2.011081 10.803304 2.889626 3 9 0 2.350919 9.528674 -0.056999 4 8 0 1.107008 8.410692 4.442767 5 7 0 1.134005 11.171110 5.057324 6 7 0 2.182995 10.901948 5.860200 7 7 0 2.700916 12.556609 4.412180 8 7 0 -0.483141 7.355961 6.490741 9 7 0 3.712774 4.224516 12.038981 10 6 0 3.095359 11.756909 5.438417 11 6 0 1.461363 12.153694 4.199005 12 6 0 -0.086774 10.393093 5.138056 13 6 0 -0.044956 9.172880 4.182939 14 6 0 -1.330291 8.308147 4.366303 15 6 0 -1.303752 7.079571 3.447137 16 6 0 -1.463346 7.861022 5.798931 17 6 0 -2.194678 7.256113 8.036020 18 6 0 -0.876024 7.013153 7.769757 19 6 0 2.938096 4.697860 11.320210 20 6 0 0.107443 6.424297 8.696808 21 6 0 -0.143029 6.371687 10.074289 22 6 0 0.779577 5.803389 10.938317 23 6 0 1.975749 5.285414 10.427485 24 6 0 2.242395 5.340036 9.055146 25 6 0 1.310147 5.907424 8.199185 26 6 0 0.061339 9.664371 2.744311 27 6 0 1.175562 9.352821 1.966129 28 6 0 1.266254 9.841960 0.672075 29 6 0 0.287209 10.640521 0.103486 30 6 0 -0.829294 10.957361 0.870827 31 6 0 -0.919825 10.467446 2.162863 32 1 0 4.075970 11.809844 5.889643 33 1 0 0.773238 12.537878 3.458355 34 1 0 0.973103 7.974690 5.303974 35 1 0 -2.195475 8.928519 4.118939 36 1 0 -2.751181 7.051690 8.938605 37 1 0 -1.057136 6.792142 10.479402 38 1 0 0.584341 5.765797 12.003940 39 1 0 3.171369 4.937316 8.667610 40 1 0 1.505784 5.947203 7.133924 41 1 0 1.965741 8.735894 2.374013 42 1 0 0.400651 11.001998 -0.911398 43 1 0 -1.628456 11.578217 0.483467 44 1 0 -0.935157 11.038189 4.903920 45 1 0 -0.171141 10.053141 6.171764 46 1 0 -0.415910 6.478995 3.655718 47 1 0 -2.191696 6.465512 3.611384 48 1 0 -1.283291 7.386201 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828585 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226028 4.800531 0.000000 5 N 5.455344 3.837416 5.507701 2.828130 0.000000 6 N 5.988042 5.140458 6.076786 3.061571 1.348124 7 N 7.641834 5.253110 5.409662 4.441859 2.188842 8 N 2.555499 5.214097 7.458249 2.799148 4.384656 9 N 9.343796 12.639370 13.277857 9.056300 10.180804 10 C 7.260748 5.786314 5.976522 4.017714 2.082138 11 C 6.583847 3.949164 5.078938 3.767632 1.345119 12 C 4.072414 2.987753 5.803289 2.416289 1.449873 13 C 4.022153 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723318 3.831099 5.624384 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272342 17 C 1.716941 6.253130 9.556356 5.014544 5.939694 18 C 2.539520 6.282457 8.831711 4.117571 5.355942 19 C 8.188671 11.525864 12.374265 8.027280 9.185938 20 C 3.984498 7.575434 9.555076 4.800183 6.068930 21 C 4.696625 8.645705 10.900887 6.118347 7.059406 22 C 6.071652 9.877668 11.715111 7.006954 7.970202 23 C 6.755330 10.156832 11.316820 6.807270 8.011778 24 C 6.293539 9.271083 10.029339 5.656153 7.156293 25 C 4.977573 7.949315 9.075309 4.518660 6.132594 26 C 5.240895 2.369221 3.620487 2.355820 2.961572 27 C 6.417438 3.620973 2.346366 2.650668 3.586557 28 C 7.575784 4.072179 1.343947 4.036336 4.584162 29 C 7.801999 3.615414 2.349650 4.947077 5.053623 30 C 6.869156 2.344334 3.607736 4.795158 4.628929 31 C 5.549283 1.353449 4.062862 3.679165 3.618186 32 H 8.066254 6.860424 6.598643 4.739453 3.123442 33 H 6.731458 3.329359 4.888977 4.256070 2.134223 34 H 4.164958 4.768174 5.749198 0.974528 3.209958 35 H 2.834521 2.249451 6.202285 3.358482 4.122526 36 H 2.452788 7.156291 10.634274 6.078246 6.865031 37 H 4.417687 8.637368 11.406980 6.613939 7.305847 38 H 6.771034 10.732353 12.757205 8.027452 8.819014 39 H 7.120635 9.728962 9.893054 5.845958 7.486335 40 H 4.918575 7.346027 8.077782 3.670167 5.633799 41 H 6.582428 4.511668 2.585862 2.263387 3.717825 42 H 8.834458 4.505964 2.589252 5.990065 6.015982 43 H 7.292126 2.556657 4.508675 5.761253 5.358834 44 H 4.094505 2.295683 6.139026 3.359589 2.079094 45 H 3.531376 3.836737 6.740426 2.705686 2.048228 46 H 4.207413 4.672378 5.544381 2.582669 5.136408 47 H 3.481099 4.401135 6.593584 3.918720 5.940849 48 H 4.619293 3.528033 4.881539 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481058 6.442467 0.000000 9 N 9.225273 11.340888 7.628540 0.000000 10 C 1.319571 1.359510 5.769003 10.034222 0.000000 11 C 2.201634 1.320710 5.661395 11.375674 2.088905 12 C 2.435627 3.602626 3.348288 10.005533 3.475080 13 C 3.281257 4.363713 2.969705 10.016199 4.256173 14 C 4.615485 5.856805 2.477410 10.048808 5.712247 15 C 5.708839 6.853220 3.164383 10.350684 6.722713 16 C 4.748346 6.427496 1.301726 8.885642 6.007471 17 C 6.098387 8.074300 2.308076 7.753211 7.415470 18 C 5.303464 7.402549 1.381215 6.860018 6.611373 19 C 8.298951 10.465996 6.487999 1.157935 9.189690 20 C 5.692417 7.917663 2.466479 5.385868 6.926868 21 C 6.610007 8.854421 3.731794 4.830899 7.808910 22 C 7.331586 9.585822 4.877075 3.508269 8.429481 23 C 7.242133 9.464673 5.082446 2.596090 8.247701 24 C 6.414520 8.593387 4.250726 3.508515 7.415155 25 C 5.583725 7.777359 2.869307 4.832063 6.710089 26 C 3.967592 4.256078 4.434067 11.371715 4.565326 27 C 4.310279 4.309771 5.216403 11.584443 4.639186 28 C 5.374070 4.839004 6.564865 12.913083 5.452584 29 C 6.066474 5.297379 7.223490 13.976970 6.131356 30 C 5.828447 5.249872 6.683811 13.809028 6.074953 31 C 4.846296 4.746978 5.348136 12.568726 5.339820 32 H 2.099642 2.152052 6.401866 9.771565 1.080743 33 H 3.229944 2.150831 6.134013 12.303658 3.150048 34 H 3.215908 4.977411 1.977849 8.181072 4.339036 35 H 5.108563 6.101121 3.321216 10.943589 6.142780 36 H 6.974752 8.973184 3.350915 7.706358 8.280848 37 H 6.980400 9.174052 4.069003 5.637113 8.203881 38 H 8.165861 10.403357 5.836394 3.487674 9.236056 39 H 6.665978 8.739774 4.893265 3.488173 7.545881 40 H 5.160473 7.247101 2.520734 5.647836 6.257330 41 H 4.110047 4.392320 4.984845 10.808158 4.448948 42 H 7.002949 6.004042 8.298574 14.987219 6.939128 43 H 6.625237 5.927521 7.431456 14.701550 6.848203 44 H 3.264339 3.970949 4.034988 10.905894 4.128838 45 H 2.521805 4.196690 2.733838 9.136844 3.756414 46 H 5.583597 6.871989 2.968323 9.612898 6.585090 47 H 6.623976 7.853686 3.464499 10.531345 7.699992 48 H 6.029574 6.830817 4.169387 11.308707 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956872 2.518776 1.506668 2.483359 17 C 7.216344 4.762572 4.810564 3.914175 4.677901 18 C 6.681228 4.355773 4.268531 3.669723 4.344238 19 C 10.415458 8.933339 8.936724 8.922450 9.254787 20 C 7.408733 5.334208 5.287054 4.936521 5.475390 21 C 8.397895 6.367202 6.524132 6.143335 6.765169 22 C 9.284909 7.447078 7.593974 7.342800 7.879509 23 C 9.286109 7.636782 7.628237 7.536892 7.918294 24 C 8.403454 6.804557 6.607652 6.599925 6.859366 25 C 7.418908 5.607417 5.350676 5.237019 5.548725 26 C 3.205142 2.506589 1.523980 2.531173 3.006432 27 C 3.593370 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698874 3.806982 4.768852 4.683663 29 C 4.521240 5.054501 4.348131 5.121317 5.137269 30 C 4.213679 4.367948 3.843129 4.414485 4.679716 31 C 3.558000 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181549 6.618920 7.568535 33 H 1.081515 2.856767 3.538033 4.810387 5.840131 34 H 4.350107 2.645664 1.931016 2.509192 3.071343 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138783 5.719110 5.868515 4.950107 5.679089 37 H 8.633219 6.514479 6.807193 6.304195 7.042456 38 H 10.123804 8.306782 8.554080 8.274228 8.860574 39 H 8.658445 7.269027 6.956797 7.080161 7.202034 40 H 6.865584 5.126954 4.638760 4.612711 4.771597 41 H 3.907218 3.820871 2.739721 3.875050 3.818977 42 H 5.344879 6.099527 5.431068 6.173096 6.106328 43 H 4.866557 5.044452 4.688199 5.085142 5.396906 44 H 2.735793 1.091203 2.188984 2.810390 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001794 4.198311 2.769943 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539930 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758707 10.319302 6.777346 27 C 4.886683 7.252467 6.585222 10.595943 7.417490 28 C 6.136733 8.537701 7.935275 11.943182 8.798841 29 C 6.574812 8.974357 8.560527 12.967549 9.573612 30 C 5.854532 8.179456 7.946961 12.750066 9.092421 31 C 4.506645 6.814094 6.585690 11.490373 7.752082 32 H 6.803341 8.041419 7.146000 9.020318 7.254895 33 H 5.688021 7.593456 7.199363 11.311996 8.078399 34 H 2.488812 4.244439 3.228608 7.126984 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597540 2.150717 41 H 4.924845 7.180331 6.336996 9.863348 6.983873 42 H 7.639943 10.041099 9.638632 13.992605 10.647015 43 H 6.488371 8.720220 8.631105 13.624526 9.850645 44 H 3.342816 5.069570 4.941400 9.816855 6.063086 45 H 2.571806 3.923457 3.505990 8.053129 4.429669 46 H 2.756897 4.791135 4.174008 8.553726 5.068478 47 H 2.695051 4.494714 4.395789 9.426842 5.581153 48 H 3.437681 5.711738 5.399115 10.229169 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038166 9.086516 9.048281 7.955093 6.740165 27 C 8.738884 9.656884 9.422242 8.215517 7.123191 28 C 10.120795 11.042764 10.790437 9.565357 8.493520 29 C 10.854721 11.875767 11.752162 10.585372 9.433396 30 C 10.305487 11.423932 11.461630 10.390990 9.153354 31 C 8.942556 10.082162 10.175548 9.153881 7.886936 32 H 8.055108 8.510747 8.220166 7.432417 6.915369 33 H 9.090216 10.064949 10.129809 9.235335 8.168638 34 H 5.154733 6.041342 5.872637 4.756447 3.573434 35 H 6.798244 8.069776 8.394586 7.545730 6.169669 36 H 2.924831 4.245391 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326502 9.129834 8.761525 7.499728 6.508661 42 H 11.934013 12.945456 12.795723 11.609557 10.477814 43 H 11.013551 12.184053 12.307443 11.285923 10.016266 44 H 7.009738 8.170519 8.489851 7.732946 6.498070 45 H 5.365034 6.456336 6.741774 6.029296 4.846816 46 H 6.425265 7.410929 7.280213 6.125163 4.893777 47 H 6.780485 7.934154 8.075857 7.110724 5.798472 48 H 7.825602 8.926436 8.915817 7.805255 6.523439 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244204 7.014388 7.069430 33 H 3.045275 3.540225 3.908247 3.884757 3.429496 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287363 8.326460 9.605255 10.008540 9.167168 37 H 8.326604 9.166124 10.530110 11.147957 10.475002 38 H 10.060474 10.675857 12.061976 12.863593 12.365148 39 H 8.191630 8.269811 9.571498 10.685932 10.631842 40 H 5.930637 6.197852 7.548642 8.540446 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347395 3.694099 4.800140 5.516433 5.289827 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178191 3.938665 4.280922 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967817 4.926352 0.000000 35 H 2.796750 7.125198 4.719862 3.514824 0.000000 36 H 7.805891 8.862629 8.517801 5.285146 5.201969 37 H 9.093489 8.520094 9.255207 5.683780 6.805543 38 H 11.009760 9.279365 10.905218 7.065401 8.938872 39 H 9.467415 7.467734 9.521339 5.037069 8.088457 40 H 7.143362 6.521092 7.581782 2.782654 5.628294 41 H 3.371846 5.124636 4.129521 3.185817 4.516369 42 H 3.388286 7.772692 4.646772 6.937084 6.028554 43 H 2.134559 7.862625 3.941960 6.556737 4.534210 44 H 2.799888 5.165123 2.693944 3.631326 2.579788 45 H 4.099203 4.604731 3.798468 2.526325 3.094640 46 H 4.288391 7.320202 6.177628 2.623587 3.062939 47 H 4.441998 8.546109 6.759281 3.893383 2.514762 48 H 3.111579 7.776576 5.647247 3.725146 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866414 10.171786 7.449302 5.535802 42 H 11.070751 12.231040 13.937628 11.671102 9.565535 43 H 9.656051 11.097371 13.092058 11.581023 9.260688 44 H 5.955570 7.009265 8.973142 8.261330 6.070358 45 H 4.829154 5.474929 7.277798 6.601007 4.538343 46 H 5.804340 6.860896 8.438125 6.353298 4.009192 47 H 5.388498 6.968758 8.867410 7.527501 5.133058 48 H 6.710701 8.105401 9.918130 8.070747 5.680624 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506961 0.000000 45 H 4.552397 7.169272 6.066823 1.778052 0.000000 46 H 3.522587 6.479419 6.126623 4.755405 4.377776 47 H 4.895917 6.910537 6.020038 4.915171 4.848635 48 H 3.518309 5.183449 4.621825 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905134439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000018 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2350 1317. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000002866 -0.000001238 2 9 -0.000001038 -0.000001313 -0.000000280 3 9 0.000001005 0.000002883 0.000000913 4 8 0.000000391 0.000000896 0.000000246 5 7 -0.000002097 0.000000877 0.000000713 6 7 -0.000001943 0.000001345 0.000001289 7 7 -0.000003147 0.000002148 0.000001644 8 7 0.000000620 -0.000001022 -0.000000612 9 7 0.000001327 0.000001176 0.000000194 10 6 -0.000002545 0.000002214 0.000001678 11 6 -0.000002389 0.000001229 0.000001082 12 6 -0.000001444 -0.000000318 0.000000276 13 6 -0.000000027 -0.000000047 0.000000007 14 6 0.000000512 -0.000001155 -0.000000553 15 6 0.000001830 -0.000000895 -0.000000899 16 6 0.000000223 -0.000001402 -0.000000851 17 6 0.000000224 -0.000002546 -0.000001130 18 6 0.000000433 -0.000001553 -0.000000542 19 6 0.000001001 0.000000916 -0.000000127 20 6 0.000000620 -0.000000886 -0.000000597 21 6 0.000000249 -0.000001388 -0.000000633 22 6 0.000000446 -0.000000859 -0.000000475 23 6 0.000001003 0.000000164 -0.000000111 24 6 0.000001335 0.000000690 -0.000000054 25 6 0.000001208 0.000000138 -0.000000237 26 6 0.000000014 0.000000390 0.000000148 27 6 0.000000423 0.000001495 0.000000522 28 6 0.000000578 0.000001801 0.000000579 29 6 0.000000044 0.000001168 0.000000468 30 6 -0.000000485 0.000000085 0.000000154 31 6 -0.000000382 -0.000000326 0.000000018 32 1 -0.000002793 0.000002926 0.000001996 33 1 -0.000002515 0.000000754 0.000001127 34 1 0.000000515 0.000000563 0.000000075 35 1 0.000000133 -0.000001771 -0.000000733 36 1 0.000000033 -0.000003260 -0.000001334 37 1 -0.000000259 -0.000002201 -0.000000839 38 1 0.000000064 -0.000001226 -0.000000554 39 1 0.000001800 0.000001528 0.000000125 40 1 0.000001511 0.000000539 -0.000000205 41 1 0.000000858 0.000002025 0.000000593 42 1 0.000000116 0.000001480 0.000000567 43 1 -0.000000825 -0.000000478 0.000000023 44 1 -0.000001814 -0.000000907 0.000000172 45 1 -0.000001463 -0.000000563 0.000000184 46 1 0.000002240 -0.000000198 -0.000000712 47 1 0.000002286 -0.000001619 -0.000001300 48 1 0.000001935 -0.000000629 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000091 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 27 92 DE= 2.91D-11 DEPred=-7.22D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00190 0.00259 0.00378 0.00626 Eigenvalues --- 0.00734 0.00945 0.01135 0.01451 0.01652 Eigenvalues --- 0.01795 0.01863 0.01946 0.02031 0.02102 Eigenvalues --- 0.02149 0.02155 0.02184 0.02198 0.02200 Eigenvalues --- 0.02210 0.02212 0.02224 0.02234 0.02251 Eigenvalues --- 0.02265 0.02268 0.02278 0.02310 0.02413 Eigenvalues --- 0.02494 0.02964 0.03210 0.03874 0.04573 Eigenvalues --- 0.04929 0.05021 0.05188 0.05485 0.05584 Eigenvalues --- 0.05668 0.05947 0.06742 0.07043 0.07433 Eigenvalues --- 0.07700 0.08502 0.08743 0.09484 0.12717 Eigenvalues --- 0.14325 0.15551 0.15668 0.15957 0.15975 Eigenvalues --- 0.15980 0.15991 0.15998 0.16001 0.16008 Eigenvalues --- 0.16013 0.16052 0.16263 0.17272 0.18072 Eigenvalues --- 0.19032 0.19910 0.21573 0.21989 0.22007 Eigenvalues --- 0.22578 0.22955 0.23105 0.23654 0.24024 Eigenvalues --- 0.24203 0.24582 0.24771 0.24902 0.24927 Eigenvalues --- 0.25118 0.25256 0.25907 0.26798 0.27062 Eigenvalues --- 0.27973 0.29487 0.30463 0.30598 0.31217 Eigenvalues --- 0.33372 0.33961 0.34457 0.34568 0.34647 Eigenvalues --- 0.34707 0.34718 0.34955 0.35384 0.35491 Eigenvalues --- 0.35504 0.35517 0.35546 0.35597 0.35627 Eigenvalues --- 0.35711 0.35995 0.36288 0.36609 0.37320 Eigenvalues --- 0.39178 0.39494 0.39764 0.42166 0.42548 Eigenvalues --- 0.43043 0.44197 0.45654 0.45846 0.46190 Eigenvalues --- 0.46954 0.47047 0.47343 0.47503 0.47588 Eigenvalues --- 0.48088 0.49542 0.49919 0.51796 0.52262 Eigenvalues --- 0.52830 0.53568 0.54246 0.56212 0.59963 Eigenvalues --- 0.64778 0.68454 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.26266952D-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: 0.21403 0.78597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D111 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.748413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947830 6.665232 2 9 0 -2.011085 10.803292 2.889618 3 9 0 2.350930 9.528679 -0.056993 4 8 0 1.107013 8.410703 4.442774 5 7 0 1.133993 11.171124 5.057321 6 7 0 2.182984 10.901971 5.860198 7 7 0 2.700895 12.556632 4.412173 8 7 0 -0.483138 7.355956 6.490741 9 7 0 3.712762 4.224474 12.038971 10 6 0 3.095343 11.756938 5.438413 11 6 0 1.461345 12.153707 4.198998 12 6 0 -0.086781 10.393098 5.138054 13 6 0 -0.044954 9.172883 4.182941 14 6 0 -1.330285 8.308144 4.366304 15 6 0 -1.303736 7.079563 3.447144 16 6 0 -1.463341 7.861026 5.798934 17 6 0 -2.194668 7.256142 8.036031 18 6 0 -0.876020 7.013161 7.769761 19 6 0 2.938086 4.697827 11.320202 20 6 0 0.107445 6.424295 8.696809 21 6 0 -0.143018 6.371700 10.074293 22 6 0 0.779584 5.803392 10.938318 23 6 0 1.975743 5.285392 10.427481 24 6 0 2.242380 5.339999 9.055139 25 6 0 1.310136 5.907397 8.199181 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175569 9.352824 1.966133 28 6 0 1.266261 9.841961 0.672078 29 6 0 0.287213 10.640514 0.103483 30 6 0 -0.829293 10.957350 0.870821 31 6 0 -0.919826 10.467438 2.162858 32 1 0 4.075953 11.809881 5.889640 33 1 0 0.773218 12.537884 3.458347 34 1 0 0.973107 7.974696 5.303978 35 1 0 -2.195472 8.928510 4.118934 36 1 0 -2.751169 7.051731 8.938621 37 1 0 -1.057115 6.792174 10.479410 38 1 0 0.584356 5.765811 12.003942 39 1 0 3.171344 4.937260 8.667599 40 1 0 1.505765 5.947165 7.133918 41 1 0 1.965750 8.735903 2.374021 42 1 0 0.400655 11.001988 -0.911401 43 1 0 -1.628459 11.578200 0.483457 44 1 0 -0.935168 11.038188 4.903916 45 1 0 -0.171146 10.053149 6.171763 46 1 0 -0.415891 6.478993 3.655732 47 1 0 -2.191677 6.465501 3.611391 48 1 0 -1.283272 7.386189 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800531 0.000000 5 N 5.455321 3.837415 5.507700 2.828131 0.000000 6 N 5.988021 5.140457 6.076783 3.061572 1.348124 7 N 7.641810 5.253107 5.409660 4.441860 2.188842 8 N 2.555499 5.214100 7.458249 2.799151 4.384669 9 N 9.343796 12.639381 13.277858 9.056305 10.180837 10 C 7.260726 5.786311 5.976519 4.017716 2.082138 11 C 6.583823 3.949161 5.078936 3.767633 1.345119 12 C 4.072391 2.987753 5.803288 2.416289 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723332 3.831101 5.624386 2.928297 5.027530 16 C 1.734084 4.173856 7.184817 2.957708 4.272340 17 C 1.716941 6.253123 9.556354 5.014540 5.939679 18 C 2.539520 6.282457 8.831710 4.117571 5.355945 19 C 8.188671 11.525874 12.374266 8.027285 9.185969 20 C 3.984497 7.575438 9.555076 4.800185 6.068943 21 C 4.696626 8.645706 10.900882 6.118343 7.059408 22 C 6.071652 9.877672 11.715107 7.006952 7.970212 23 C 6.755329 10.156840 11.316821 6.807274 8.011804 24 C 6.293539 9.271094 10.029345 5.656164 7.156332 25 C 4.977572 7.949324 9.075314 4.518671 6.132629 26 C 5.240887 2.369221 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584160 29 C 7.801994 3.615414 2.349650 4.947077 5.053621 30 C 6.869148 2.344334 3.607736 4.795158 4.628927 31 C 5.549274 1.353449 4.062862 3.679165 3.618184 32 H 8.066233 6.860421 6.598638 4.739455 3.123442 33 H 6.731433 3.329355 4.888978 4.256071 2.134223 34 H 4.164953 4.768175 5.749197 0.974528 3.209965 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156282 10.634272 6.078241 6.865011 37 H 4.417688 8.637365 11.406972 6.613930 7.305834 38 H 6.771035 10.732355 12.757198 8.027446 8.819018 39 H 7.120634 9.728976 9.893064 5.845974 7.486386 40 H 4.918573 7.346039 8.077793 3.670187 5.633846 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834453 4.505964 2.589252 5.990066 6.015981 43 H 7.292118 2.556657 4.508675 5.761253 5.358832 44 H 4.094476 2.295685 6.139028 3.359589 2.079094 45 H 3.531351 3.836739 6.740425 2.705684 2.048228 46 H 4.207427 4.672380 5.544385 2.582669 5.136408 47 H 3.481123 4.401136 6.593585 3.918720 5.940849 48 H 4.619306 3.528037 4.881540 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481074 6.442480 0.000000 9 N 9.225314 11.340934 7.628539 0.000000 10 C 1.319571 1.359510 5.769018 10.034271 0.000000 11 C 2.201634 1.320710 5.661407 11.375711 2.088905 12 C 2.435627 3.602626 3.348298 10.005554 3.475080 13 C 3.281257 4.363713 2.969710 10.016207 4.256173 14 C 4.615487 5.856805 2.477409 10.048806 5.712248 15 C 5.708840 6.853220 3.164373 10.350666 6.722713 16 C 4.748346 6.427494 1.301726 8.885641 6.007471 17 C 6.098374 8.074285 2.308077 7.753211 7.415457 18 C 5.303469 7.402553 1.381215 6.860018 6.611378 19 C 8.298990 10.466037 6.487998 1.157935 9.189734 20 C 5.692434 7.917679 2.466479 5.385868 6.926886 21 C 6.610010 8.854424 3.731793 4.830899 7.808915 22 C 7.331599 9.585836 4.877075 3.508269 8.429495 23 C 7.242167 9.464708 5.082445 2.596090 8.247739 24 C 6.414570 8.593436 4.250725 3.508515 7.415210 25 C 5.583769 7.777401 2.869306 4.832063 6.710136 26 C 3.967591 4.256076 4.434070 11.371722 4.565324 27 C 4.310277 4.309770 5.216404 11.584446 4.639183 28 C 5.374068 4.839001 6.564866 12.913086 5.452580 29 C 6.066471 5.297374 7.223491 13.976975 6.131351 30 C 5.828445 5.249867 6.683814 13.809035 6.074949 31 C 4.846295 4.746974 5.348139 12.568734 5.339817 32 H 2.099642 2.152052 6.401881 9.771621 1.080743 33 H 3.229944 2.150831 6.134022 12.303691 3.150048 34 H 3.215917 4.977419 1.977851 8.181076 4.339045 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974733 8.973163 3.350915 7.706358 8.280828 37 H 6.980386 9.174038 4.069002 5.637113 8.203867 38 H 8.165865 10.403362 5.836394 3.487675 9.236061 39 H 6.666044 8.739840 4.893265 3.488172 7.545954 40 H 5.160532 7.247156 2.520734 5.647836 6.257391 41 H 4.110045 4.392319 4.984847 10.808160 4.448947 42 H 7.002946 6.004037 8.298575 14.987224 6.939123 43 H 6.625234 5.927516 7.431458 14.701559 6.848200 44 H 3.264338 3.970949 4.034995 10.905915 4.128838 45 H 2.521805 4.196690 2.733851 9.136867 3.756414 46 H 5.583598 6.871991 2.968310 9.612874 6.585091 47 H 6.623976 7.853686 3.464487 10.531321 7.699993 48 H 6.029574 6.830816 4.169379 11.308688 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956869 2.518775 1.506667 2.483359 17 C 7.216329 4.762558 4.810559 3.914175 4.677908 18 C 6.681230 4.355773 4.268530 3.669722 4.344234 19 C 10.415491 8.933359 8.936731 8.922448 9.254770 20 C 7.408746 5.334216 5.287057 4.936520 5.475381 21 C 8.397897 6.367202 6.524130 6.143334 6.765163 22 C 9.284919 7.447084 7.593975 7.342799 7.879500 23 C 9.286138 7.636800 7.628243 7.536890 7.918279 24 C 8.403495 6.804583 6.607663 6.599924 6.859346 25 C 7.418943 5.607441 5.350687 5.237017 5.548707 26 C 3.205140 2.506589 1.523979 2.531173 3.006433 27 C 3.593369 3.568862 2.536984 3.623738 3.675331 28 C 4.221540 4.698874 3.806982 4.768852 4.683665 29 C 4.521237 5.054501 4.348131 5.121317 5.137271 30 C 4.213675 4.367949 3.843129 4.414485 4.679718 31 C 3.557997 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538032 4.810385 5.840131 34 H 4.350114 2.645668 1.931016 2.509190 3.071336 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138763 5.719092 5.868507 4.950108 5.679098 37 H 8.633206 6.514468 6.807186 6.304193 7.042455 38 H 10.123808 8.306783 8.554078 8.274227 8.860566 39 H 8.658499 7.269061 6.956813 7.080160 7.202010 40 H 6.865631 5.126987 4.638777 4.612709 4.771574 41 H 3.907218 3.820871 2.739721 3.875050 3.818978 42 H 5.344876 6.099528 5.431068 6.173096 6.106331 43 H 4.866554 5.044453 4.688199 5.085142 5.396908 44 H 2.735794 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001795 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585221 10.595946 7.417491 28 C 6.136732 8.537699 7.935275 11.943185 8.798842 29 C 6.574812 8.974353 8.560526 12.967553 9.573613 30 C 5.854531 8.179451 7.946960 12.750072 9.092423 31 C 4.506644 6.814089 6.585690 11.490381 7.752084 32 H 6.803342 8.041407 7.146006 9.020369 7.254915 33 H 5.688018 7.593440 7.199364 11.312025 8.078410 34 H 2.488811 4.244435 3.228607 7.126989 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185301 5.879641 4.636446 2.673582 3.405819 40 H 3.776325 4.027460 2.685803 4.597540 2.150716 41 H 4.924845 7.180329 6.336995 9.863349 6.983873 42 H 7.639942 10.041095 9.638631 13.992609 10.647016 43 H 6.488369 8.720215 8.631105 13.624533 9.850647 44 H 3.342811 5.069552 4.941398 9.816874 6.063093 45 H 2.571804 3.923441 3.505991 8.053150 4.429679 46 H 2.756897 4.791141 4.174002 8.553703 5.068465 47 H 2.695052 4.494726 4.395785 9.426819 5.581142 48 H 3.437681 5.711743 5.399111 10.229152 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038164 9.086516 9.048286 7.955103 6.740174 27 C 8.738880 9.656882 9.422244 8.215525 7.123199 28 C 10.120792 11.042761 10.790439 9.565363 8.493527 29 C 10.854718 11.875766 11.752165 10.585380 9.433402 30 C 10.305486 11.423933 11.461635 10.390999 9.153362 31 C 8.942556 10.082163 10.175555 9.153890 7.886945 32 H 8.055113 8.510764 8.220209 7.432479 6.915420 33 H 9.090217 10.064958 10.129834 9.235370 8.168668 34 H 5.154729 6.041340 5.872641 4.756458 3.573446 35 H 6.798245 8.069778 8.394588 7.545731 6.169669 36 H 2.924832 4.245392 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129830 8.761527 7.499735 6.508669 42 H 11.934010 12.945455 12.795726 11.609564 10.477820 43 H 11.013551 12.184055 12.307449 11.285932 10.016273 44 H 7.009737 8.170525 8.489867 7.732970 6.498090 45 H 5.365035 6.456343 6.741793 6.029324 4.846842 46 H 6.425255 7.410915 7.280192 6.125138 4.893753 47 H 6.780480 7.934144 8.075837 7.110697 5.798447 48 H 7.825596 8.926426 8.915802 7.805235 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462898 6.244200 7.014383 7.069426 33 H 3.045274 3.540225 3.908247 3.884755 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066063 36 H 7.287357 8.326457 9.605252 10.008535 9.167162 37 H 8.326597 9.166116 10.530102 11.147950 10.474997 38 H 10.060471 10.675852 12.061971 12.863590 12.365147 39 H 8.191644 8.269823 9.571510 10.685944 10.631855 40 H 5.930651 6.197866 7.548654 8.540456 8.353492 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347397 3.694103 4.800144 5.516437 5.289831 47 H 4.007579 4.730946 5.656622 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967826 4.926357 0.000000 35 H 2.796749 7.125199 4.719860 3.514823 0.000000 36 H 7.805884 8.862610 8.517780 5.285141 5.201969 37 H 9.093484 8.520080 9.255195 5.683771 6.805545 38 H 11.009759 9.279371 10.905221 7.065396 8.938874 39 H 9.467428 7.467817 9.521387 5.037084 8.088457 40 H 7.143374 6.521160 7.581821 2.782676 5.628294 41 H 3.371846 5.124634 4.129522 3.185816 4.516368 42 H 3.388286 7.772687 4.646770 6.937084 6.028553 43 H 2.134559 7.862620 3.941956 6.556737 4.534209 44 H 2.799891 5.165123 2.693945 3.631328 2.579788 45 H 4.099204 4.604731 3.798468 2.526327 3.094643 46 H 4.288393 7.320203 6.177629 2.623578 3.062939 47 H 4.441999 8.546110 6.759279 3.893376 2.514762 48 H 3.111582 7.776575 5.647247 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304609 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753788 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866404 10.171779 7.449314 5.535817 42 H 11.070747 12.231034 13.937625 11.671113 9.565545 43 H 9.656044 11.097367 13.092058 11.581035 9.260698 44 H 5.955547 7.009254 8.973143 8.261361 6.070385 45 H 4.829133 5.474918 7.277800 6.601042 4.538378 46 H 5.804349 6.860892 8.438113 6.353268 4.009162 47 H 5.388513 6.968761 8.867404 7.527467 5.133025 48 H 6.710709 8.105400 9.918123 8.070723 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506963 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479424 6.126627 4.755405 4.377774 47 H 4.895918 6.910538 6.020039 4.915171 4.848635 48 H 3.518308 5.183451 4.621829 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903324658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000016 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3480 3341. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2430 2175. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 -0.000002944 -0.000001224 2 9 -0.000000975 -0.000001315 -0.000000267 3 9 0.000001013 0.000002859 0.000000894 4 8 0.000000426 0.000000848 0.000000226 5 7 -0.000001971 0.000000706 0.000000904 6 7 -0.000002094 0.000001409 0.000001100 7 7 -0.000002858 0.000002151 0.000001695 8 7 0.000000596 -0.000000854 -0.000000512 9 7 0.000001300 0.000001259 0.000000169 10 6 -0.000002608 0.000002229 0.000001634 11 6 -0.000002546 0.000001178 0.000001202 12 6 -0.000001371 -0.000000241 0.000000284 13 6 -0.000000109 -0.000000020 0.000000024 14 6 0.000000537 -0.000001092 -0.000000609 15 6 0.000001833 -0.000000869 -0.000000861 16 6 0.000000465 -0.000001552 -0.000000715 17 6 0.000000157 -0.000002632 -0.000001125 18 6 0.000000458 -0.000001479 -0.000000797 19 6 0.000001081 0.000000814 -0.000000052 20 6 0.000000614 -0.000000909 -0.000000541 21 6 0.000000200 -0.000001431 -0.000000609 22 6 0.000000426 -0.000000898 -0.000000478 23 6 0.000000989 0.000000203 -0.000000170 24 6 0.000001377 0.000000740 -0.000000019 25 6 0.000001230 0.000000166 -0.000000270 26 6 -0.000000025 0.000000385 0.000000174 27 6 0.000000503 0.000001453 0.000000451 28 6 0.000000523 0.000001827 0.000000598 29 6 0.000000067 0.000001161 0.000000465 30 6 -0.000000433 0.000000091 0.000000157 31 6 -0.000000502 -0.000000260 0.000000014 32 1 -0.000002788 0.000002920 0.000001973 33 1 -0.000002587 0.000000813 0.000001033 34 1 0.000000493 0.000000546 0.000000096 35 1 0.000000116 -0.000001736 -0.000000751 36 1 0.000000033 -0.000003275 -0.000001352 37 1 -0.000000278 -0.000002254 -0.000000854 38 1 0.000000047 -0.000001268 -0.000000544 39 1 0.000001823 0.000001587 0.000000135 40 1 0.000001520 0.000000580 -0.000000192 41 1 0.000000850 0.000002001 0.000000588 42 1 0.000000113 0.000001481 0.000000579 43 1 -0.000000810 -0.000000466 0.000000036 44 1 -0.000001850 -0.000000901 0.000000137 45 1 -0.000001473 -0.000000568 0.000000170 46 1 0.000002248 -0.000000203 -0.000000706 47 1 0.000002270 -0.000001625 -0.000001298 48 1 0.000001931 -0.000000616 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001240 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 0.000000023 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 27 93 DE= -5.68D-11 DEPred=-3.75D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00262 0.00357 0.00397 0.00643 Eigenvalues --- 0.00728 0.00922 0.00998 0.01397 0.01650 Eigenvalues --- 0.01754 0.01809 0.01940 0.02036 0.02103 Eigenvalues --- 0.02148 0.02153 0.02181 0.02198 0.02200 Eigenvalues --- 0.02210 0.02214 0.02224 0.02234 0.02247 Eigenvalues --- 0.02265 0.02268 0.02275 0.02307 0.02401 Eigenvalues --- 0.02494 0.02931 0.03194 0.03881 0.04570 Eigenvalues --- 0.04962 0.05040 0.05199 0.05420 0.05572 Eigenvalues --- 0.05664 0.05926 0.06741 0.06965 0.07652 Eigenvalues --- 0.07731 0.08504 0.08750 0.09418 0.12738 Eigenvalues --- 0.14216 0.15593 0.15618 0.15960 0.15975 Eigenvalues --- 0.15979 0.15992 0.15997 0.16001 0.16007 Eigenvalues --- 0.16013 0.16053 0.16260 0.17348 0.18079 Eigenvalues --- 0.19083 0.20053 0.21555 0.21995 0.22078 Eigenvalues --- 0.22715 0.22977 0.23121 0.23655 0.23982 Eigenvalues --- 0.24304 0.24579 0.24770 0.24859 0.24935 Eigenvalues --- 0.25085 0.25258 0.25890 0.26830 0.27136 Eigenvalues --- 0.27969 0.29453 0.30263 0.30613 0.30954 Eigenvalues --- 0.33332 0.33851 0.34305 0.34565 0.34573 Eigenvalues --- 0.34691 0.34719 0.34972 0.35389 0.35492 Eigenvalues --- 0.35514 0.35524 0.35547 0.35598 0.35608 Eigenvalues --- 0.35702 0.35994 0.36190 0.36589 0.37637 Eigenvalues --- 0.39175 0.39569 0.39754 0.42138 0.42545 Eigenvalues --- 0.43071 0.44126 0.45700 0.45826 0.46186 Eigenvalues --- 0.46836 0.46995 0.47272 0.47526 0.47573 Eigenvalues --- 0.48090 0.49554 0.50001 0.51290 0.52309 Eigenvalues --- 0.52940 0.53531 0.54245 0.56301 0.60001 Eigenvalues --- 0.64669 0.68249 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.33843500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79744 0.20256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 -0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 -0.00000 0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 0.00000 2.07960 A54 2.08634 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 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.733401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947823 6.665230 2 9 0 -2.011084 10.803295 2.889620 3 9 0 2.350928 9.528678 -0.056994 4 8 0 1.107012 8.410700 4.442772 5 7 0 1.133996 11.171122 5.057321 6 7 0 2.182987 10.901966 5.860198 7 7 0 2.700898 12.556628 4.412174 8 7 0 -0.483139 7.355956 6.490741 9 7 0 3.712764 4.224483 12.038974 10 6 0 3.095346 11.756932 5.438413 11 6 0 1.461348 12.153706 4.199000 12 6 0 -0.086779 10.393097 5.138054 13 6 0 -0.044954 9.172882 4.182940 14 6 0 -1.330286 8.308145 4.366304 15 6 0 -1.303739 7.079565 3.447143 16 6 0 -1.463342 7.861025 5.798933 17 6 0 -2.194670 7.256135 8.036028 18 6 0 -0.876021 7.013159 7.769760 19 6 0 2.938088 4.697834 11.320204 20 6 0 0.107444 6.424295 8.696809 21 6 0 -0.143020 6.371699 10.074292 22 6 0 0.779583 5.803393 10.938318 23 6 0 1.975744 5.285397 10.427482 24 6 0 2.242382 5.340005 9.055140 25 6 0 1.310137 5.907401 8.199182 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175568 9.352824 1.966133 28 6 0 1.266260 9.841961 0.672077 29 6 0 0.287213 10.640516 0.103484 30 6 0 -0.829293 10.957353 0.870823 31 6 0 -0.919825 10.467440 2.162859 32 1 0 4.075957 11.809874 5.889639 33 1 0 0.773221 12.537884 3.458350 34 1 0 0.973106 7.974695 5.303977 35 1 0 -2.195472 8.928512 4.118935 36 1 0 -2.751172 7.051722 8.938617 37 1 0 -1.057118 6.792170 10.479409 38 1 0 0.584354 5.765811 12.003942 39 1 0 3.171347 4.937268 8.667601 40 1 0 1.505767 5.947170 7.133919 41 1 0 1.965748 8.735902 2.374019 42 1 0 0.400655 11.001991 -0.911400 43 1 0 -1.628458 11.578204 0.483460 44 1 0 -0.935166 11.038188 4.903917 45 1 0 -0.171145 10.053147 6.171763 46 1 0 -0.415895 6.478993 3.655729 47 1 0 -2.191681 6.465503 3.611389 48 1 0 -1.283275 7.386191 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226028 4.800531 0.000000 5 N 5.455326 3.837415 5.507700 2.828131 0.000000 6 N 5.988026 5.140457 6.076782 3.061572 1.348124 7 N 7.641815 5.253107 5.409660 4.441861 2.188842 8 N 2.555499 5.214099 7.458249 2.799150 4.384667 9 N 9.343796 12.639378 13.277858 9.056304 10.180831 10 C 7.260732 5.786311 5.976518 4.017716 2.082138 11 C 6.583828 3.949160 5.078937 3.767634 1.345119 12 C 4.072396 2.987753 5.803288 2.416289 1.449873 13 C 4.022146 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723329 3.831101 5.624386 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272340 17 C 1.716941 6.253124 9.556355 5.014541 5.939683 18 C 2.539520 6.282457 8.831710 4.117571 5.355944 19 C 8.188670 11.525871 12.374265 8.027284 9.185962 20 C 3.984497 7.575437 9.555076 4.800184 6.068940 21 C 4.696626 8.645706 10.900883 6.118343 7.059407 22 C 6.071652 9.877671 11.715108 7.006952 7.970209 23 C 6.755329 10.156838 11.316821 6.807273 8.011799 24 C 6.293539 9.271092 10.029344 5.656162 7.156326 25 C 4.977572 7.949323 9.075314 4.518670 6.132623 26 C 5.240889 2.369221 3.620487 2.355820 2.961571 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584160 29 C 7.801995 3.615414 2.349650 4.947077 5.053621 30 C 6.869150 2.344334 3.607736 4.795158 4.628927 31 C 5.549276 1.353449 4.062862 3.679165 3.618184 32 H 8.066239 6.860421 6.598637 4.739455 3.123442 33 H 6.731437 3.329355 4.888979 4.256072 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209964 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156284 10.634272 6.078242 6.865016 37 H 4.417688 8.637365 11.406973 6.613931 7.305835 38 H 6.771035 10.732354 12.757199 8.027447 8.819015 39 H 7.120634 9.728974 9.893063 5.845972 7.486378 40 H 4.918574 7.346037 8.077792 3.670185 5.633839 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834454 4.505964 2.589252 5.990066 6.015981 43 H 7.292120 2.556657 4.508675 5.761253 5.358832 44 H 4.094482 2.295685 6.139028 3.359589 2.079094 45 H 3.531357 3.836739 6.740425 2.705684 2.048228 46 H 4.207424 4.672380 5.544384 2.582669 5.136408 47 H 3.481118 4.401136 6.593585 3.918720 5.940849 48 H 4.619304 3.528036 4.881540 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442478 0.000000 9 N 9.225306 11.340925 7.628539 0.000000 10 C 1.319571 1.359510 5.769015 10.034262 0.000000 11 C 2.201634 1.320710 5.661404 11.375704 2.088905 12 C 2.435627 3.602626 3.348296 10.005549 3.475080 13 C 3.281257 4.363713 2.969709 10.016205 4.256173 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708839 6.853220 3.164375 10.350669 6.722713 16 C 4.748347 6.427495 1.301726 8.885641 6.007471 17 C 6.098377 8.074289 2.308077 7.753211 7.415460 18 C 5.303469 7.402552 1.381215 6.860018 6.611378 19 C 8.298982 10.466030 6.487998 1.157935 9.189726 20 C 5.692432 7.917677 2.466479 5.385868 6.926884 21 C 6.610009 8.854423 3.731793 4.830898 7.808913 22 C 7.331596 9.585832 4.877075 3.508269 8.429492 23 C 7.242161 9.464702 5.082445 2.596090 8.247733 24 C 6.414561 8.593429 4.250726 3.508515 7.415202 25 C 5.583762 7.777394 2.869307 4.832063 6.710129 26 C 3.967590 4.256076 4.434069 11.371720 4.565324 27 C 4.310276 4.309770 5.216404 11.584445 4.639183 28 C 5.374067 4.839001 6.564866 12.913086 5.452580 29 C 6.066471 5.297374 7.223491 13.976974 6.131351 30 C 5.828444 5.249867 6.683813 13.809034 6.074949 31 C 4.846294 4.746974 5.348139 12.568732 5.339817 32 H 2.099642 2.152052 6.401879 9.771611 1.080743 33 H 3.229944 2.150831 6.134020 12.303685 3.150048 34 H 3.215915 4.977418 1.977851 8.181075 4.339043 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974738 8.973168 3.350915 7.706358 8.280834 37 H 6.980388 9.174039 4.069002 5.637113 8.203869 38 H 8.165863 10.403360 5.836394 3.487674 9.236059 39 H 6.666033 8.739830 4.893265 3.488172 7.545943 40 H 5.160523 7.247149 2.520735 5.647836 6.257383 41 H 4.110045 4.392320 4.984846 10.808159 4.448946 42 H 7.002945 6.004037 8.298575 14.987223 6.939122 43 H 6.625234 5.927516 7.431457 14.701557 6.848199 44 H 3.264339 3.970949 4.034993 10.905910 4.128838 45 H 2.521806 4.196690 2.733848 9.136861 3.756414 46 H 5.583598 6.871991 2.968313 9.612879 6.585091 47 H 6.623976 7.853686 3.464490 10.531326 7.699993 48 H 6.029573 6.830817 4.169381 11.308692 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216332 4.762561 4.810560 3.914175 4.677906 18 C 6.681230 4.355773 4.268530 3.669722 4.344235 19 C 10.415485 8.933354 8.936729 8.922449 9.254774 20 C 7.408743 5.334214 5.287056 4.936520 5.475383 21 C 8.397896 6.367201 6.524130 6.143334 6.765165 22 C 9.284916 7.447081 7.593974 7.342799 7.879502 23 C 9.286132 7.636796 7.628241 7.536891 7.918282 24 C 8.403489 6.804579 6.607661 6.599924 6.859350 25 C 7.418938 5.607436 5.350686 5.237018 5.548711 26 C 3.205141 2.506589 1.523980 2.531173 3.006433 27 C 3.593370 3.568862 2.536984 3.623738 3.675331 28 C 4.221541 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137271 30 C 4.213676 4.367949 3.843129 4.414485 4.679718 31 C 3.557997 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538033 4.810386 5.840131 34 H 4.350113 2.645667 1.931016 2.509190 3.071338 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138767 5.719096 5.868509 4.950108 5.679096 37 H 8.633207 6.514468 6.807186 6.304193 7.042456 38 H 10.123805 8.306781 8.554077 8.274227 8.860568 39 H 8.658491 7.269055 6.956810 7.080160 7.202015 40 H 6.865625 5.126982 4.638775 4.612710 4.771578 41 H 3.907219 3.820871 2.739721 3.875050 3.818978 42 H 5.344876 6.099528 5.431068 6.173096 6.106331 43 H 4.866554 5.044453 4.688199 5.085142 5.396908 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001795 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319307 6.777348 27 C 4.886683 7.252465 6.585221 10.595946 7.417491 28 C 6.136733 8.537699 7.935275 11.943185 8.798842 29 C 6.574812 8.974354 8.560526 12.967552 9.573613 30 C 5.854531 8.179452 7.946960 12.750071 9.092422 31 C 4.506644 6.814090 6.585690 11.490379 7.752084 32 H 6.803342 8.041411 7.146006 9.020360 7.254912 33 H 5.688018 7.593443 7.199364 11.312019 8.078408 34 H 2.488811 4.244436 3.228607 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027460 2.685804 4.597539 2.150716 41 H 4.924845 7.180330 6.336995 9.863349 6.983873 42 H 7.639942 10.041096 9.638631 13.992608 10.647016 43 H 6.488370 8.720216 8.631105 13.624532 9.850647 44 H 3.342812 5.069555 4.941398 9.816869 6.063091 45 H 2.571804 3.923444 3.505990 8.053145 4.429676 46 H 2.756897 4.791139 4.174003 8.553707 5.068468 47 H 2.695052 4.494723 4.395786 9.426824 5.581144 48 H 3.437681 5.711742 5.399112 10.229155 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086515 9.048285 7.955101 6.740172 27 C 8.738880 9.656882 9.422244 8.215524 7.123198 28 C 10.120792 11.042761 10.790439 9.565363 8.493526 29 C 10.854718 11.875765 11.752165 10.585379 9.433402 30 C 10.305486 11.423933 11.461634 10.390998 9.153361 31 C 8.942555 10.082162 10.175553 9.153889 7.886943 32 H 8.055112 8.510761 8.220202 7.432469 6.915413 33 H 9.090216 10.064955 10.129829 9.235364 8.168664 34 H 5.154729 6.041340 5.872641 4.756456 3.573444 35 H 6.798245 8.069777 8.394588 7.545731 6.169669 36 H 2.924832 4.245392 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129830 8.761526 7.499734 6.508668 42 H 11.934011 12.945455 12.795726 11.609563 10.477819 43 H 11.013550 12.184054 12.307448 11.285931 10.016272 44 H 7.009736 8.170522 8.489863 7.732965 6.498087 45 H 5.365033 6.456340 6.741789 6.029318 4.846837 46 H 6.425257 7.410918 7.280196 6.125143 4.893758 47 H 6.780481 7.934147 8.075841 7.110702 5.798452 48 H 7.825597 8.926428 8.915805 7.805239 6.523426 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244199 7.014382 7.069426 33 H 3.045275 3.540227 3.908249 3.884757 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066064 36 H 7.287358 8.326458 9.605252 10.008536 9.167163 37 H 8.326597 9.166117 10.530103 11.147950 10.474997 38 H 10.060471 10.675852 12.061972 12.863590 12.365147 39 H 8.191642 8.269822 9.571508 10.685943 10.631853 40 H 5.930649 6.197864 7.548653 8.540455 8.353491 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969558 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347397 3.694102 4.800143 5.516437 5.289830 47 H 4.007579 4.730946 5.656622 5.990078 5.435394 48 H 2.667838 3.178191 3.938666 4.280924 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967824 4.926356 0.000000 35 H 2.796749 7.125199 4.719860 3.514823 0.000000 36 H 7.805886 8.862616 8.517784 5.285142 5.201969 37 H 9.093484 8.520082 9.255195 5.683772 6.805544 38 H 11.009759 9.279369 10.905218 7.065396 8.938873 39 H 9.467426 7.467804 9.521380 5.037082 8.088458 40 H 7.143373 6.521150 7.581816 2.782673 5.628295 41 H 3.371846 5.124633 4.129523 3.185817 4.516369 42 H 3.388286 7.772686 4.646772 6.937084 6.028553 43 H 2.134559 7.862620 3.941956 6.556737 4.534209 44 H 2.799890 5.165123 2.693944 3.631328 2.579788 45 H 4.099204 4.604732 3.798467 2.526326 3.094643 46 H 4.288393 7.320203 6.177630 2.623580 3.062939 47 H 4.441999 8.546110 6.759280 3.893378 2.514762 48 H 3.111581 7.776574 5.647247 3.725140 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304609 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753788 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866406 10.171780 7.449313 5.535815 42 H 11.070748 12.231034 13.937625 11.671112 9.565544 43 H 9.656046 11.097367 13.092057 11.581033 9.260697 44 H 5.955552 7.009254 8.973141 8.261355 6.070381 45 H 4.829138 5.474918 7.277798 6.601036 4.538372 46 H 5.804347 6.860893 8.438116 6.353274 4.009168 47 H 5.388510 6.968761 8.867406 7.527473 5.133031 48 H 6.710707 8.105401 9.918124 8.070728 5.680607 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506963 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479423 6.126626 4.755405 4.377774 47 H 4.895918 6.910538 6.020039 4.915171 4.848636 48 H 3.518308 5.183451 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903665149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000005 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2823 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2949 2745. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002883 -0.000001187 2 9 -0.000000987 -0.000001331 -0.000000274 3 9 0.000001012 0.000002873 0.000000915 4 8 0.000000442 0.000000874 0.000000232 5 7 -0.000001960 0.000000632 0.000000934 6 7 -0.000002144 0.000001475 0.000001096 7 7 -0.000002815 0.000002162 0.000001705 8 7 0.000000569 -0.000000967 -0.000000557 9 7 0.000001291 0.000001208 0.000000158 10 6 -0.000002628 0.000002250 0.000001642 11 6 -0.000002526 0.000001135 0.000001189 12 6 -0.000001345 -0.000000224 0.000000277 13 6 -0.000000115 -0.000000036 0.000000043 14 6 0.000000516 -0.000001121 -0.000000630 15 6 0.000001842 -0.000000867 -0.000000862 16 6 0.000000497 -0.000001557 -0.000000681 17 6 0.000000143 -0.000002572 -0.000001092 18 6 0.000000455 -0.000001448 -0.000000869 19 6 0.000001004 0.000000900 -0.000000115 20 6 0.000000614 -0.000000903 -0.000000540 21 6 0.000000208 -0.000001405 -0.000000553 22 6 0.000000510 -0.000000917 -0.000000505 23 6 0.000001025 0.000000171 -0.000000144 24 6 0.000001349 0.000000700 0.000000069 25 6 0.000001271 0.000000135 -0.000000286 26 6 -0.000000031 0.000000381 0.000000188 27 6 0.000000537 0.000001465 0.000000441 28 6 0.000000527 0.000001835 0.000000574 29 6 0.000000060 0.000001150 0.000000475 30 6 -0.000000431 0.000000070 0.000000141 31 6 -0.000000523 -0.000000232 0.000000006 32 1 -0.000002794 0.000002934 0.000001982 33 1 -0.000002599 0.000000812 0.000001001 34 1 0.000000486 0.000000539 0.000000097 35 1 0.000000111 -0.000001734 -0.000000755 36 1 0.000000036 -0.000003254 -0.000001346 37 1 -0.000000273 -0.000002226 -0.000000856 38 1 0.000000044 -0.000001247 -0.000000552 39 1 0.000001797 0.000001568 0.000000122 40 1 0.000001507 0.000000571 -0.000000200 41 1 0.000000860 0.000002010 0.000000599 42 1 0.000000111 0.000001475 0.000000581 43 1 -0.000000815 -0.000000481 0.000000034 44 1 -0.000001859 -0.000000902 0.000000132 45 1 -0.000001476 -0.000000573 0.000000168 46 1 0.000002250 -0.000000200 -0.000000702 47 1 0.000002271 -0.000001625 -0.000001296 48 1 0.000001933 -0.000000617 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000051 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 27 94 DE= -1.91D-11 DEPred=-1.73D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00257 0.00268 0.00371 0.00609 Eigenvalues --- 0.00729 0.00944 0.01071 0.01414 0.01651 Eigenvalues --- 0.01793 0.01836 0.01943 0.02032 0.02102 Eigenvalues --- 0.02149 0.02154 0.02181 0.02198 0.02201 Eigenvalues --- 0.02210 0.02213 0.02224 0.02234 0.02249 Eigenvalues --- 0.02264 0.02268 0.02273 0.02306 0.02409 Eigenvalues --- 0.02493 0.02977 0.03202 0.03879 0.04565 Eigenvalues --- 0.04913 0.05010 0.05167 0.05468 0.05581 Eigenvalues --- 0.05665 0.05932 0.06735 0.07008 0.07394 Eigenvalues --- 0.07718 0.08497 0.08737 0.09426 0.12720 Eigenvalues --- 0.14203 0.15537 0.15654 0.15959 0.15976 Eigenvalues --- 0.15978 0.15989 0.15997 0.16001 0.16007 Eigenvalues --- 0.16013 0.16048 0.16259 0.17279 0.18087 Eigenvalues --- 0.19075 0.20004 0.21540 0.21997 0.22002 Eigenvalues --- 0.22588 0.22948 0.23116 0.23654 0.23986 Eigenvalues --- 0.24219 0.24598 0.24777 0.24867 0.24932 Eigenvalues --- 0.25101 0.25271 0.25906 0.26790 0.26999 Eigenvalues --- 0.28040 0.29472 0.30344 0.30581 0.30924 Eigenvalues --- 0.33348 0.33845 0.34364 0.34566 0.34584 Eigenvalues --- 0.34689 0.34723 0.34956 0.35389 0.35491 Eigenvalues --- 0.35512 0.35516 0.35546 0.35599 0.35611 Eigenvalues --- 0.35700 0.35995 0.36190 0.36592 0.37388 Eigenvalues --- 0.39069 0.39491 0.39627 0.42093 0.42547 Eigenvalues --- 0.43047 0.44156 0.45684 0.45842 0.46204 Eigenvalues --- 0.46885 0.46992 0.47239 0.47527 0.47582 Eigenvalues --- 0.48089 0.49560 0.49958 0.50958 0.52449 Eigenvalues --- 0.52831 0.53518 0.54268 0.56188 0.59956 Eigenvalues --- 0.64631 0.68167 1.30007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.48136675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33430 0.66570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 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 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.166639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947831 6.665233 2 9 0 -2.011085 10.803293 2.889616 3 9 0 2.350929 9.528676 -0.056992 4 8 0 1.107013 8.410704 4.442775 5 7 0 1.133994 11.171125 5.057321 6 7 0 2.182983 10.901972 5.860201 7 7 0 2.700898 12.556629 4.412174 8 7 0 -0.483139 7.355957 6.490742 9 7 0 3.712763 4.224473 12.038969 10 6 0 3.095343 11.756937 5.438416 11 6 0 1.461348 12.153706 4.198997 12 6 0 -0.086781 10.393100 5.138053 13 6 0 -0.044955 9.172884 4.182941 14 6 0 -1.330285 8.308146 4.366305 15 6 0 -1.303737 7.079565 3.447145 16 6 0 -1.463341 7.861027 5.798935 17 6 0 -2.194668 7.256142 8.036031 18 6 0 -0.876020 7.013162 7.769761 19 6 0 2.938087 4.697827 11.320201 20 6 0 0.107445 6.424296 8.696809 21 6 0 -0.143020 6.371695 10.074292 22 6 0 0.779583 5.803388 10.938317 23 6 0 1.975744 5.285392 10.427480 24 6 0 2.242383 5.340004 9.055139 25 6 0 1.310138 5.907402 8.199181 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175568 9.352823 1.966133 28 6 0 1.266261 9.841959 0.672077 29 6 0 0.287213 10.640512 0.103483 30 6 0 -0.829293 10.957349 0.870820 31 6 0 -0.919826 10.467438 2.162857 32 1 0 4.075952 11.809880 5.889644 33 1 0 0.773223 12.537882 3.458344 34 1 0 0.973106 7.974698 5.303979 35 1 0 -2.195473 8.928511 4.118935 36 1 0 -2.751169 7.051731 8.938621 37 1 0 -1.057118 6.792166 10.479410 38 1 0 0.584353 5.765803 12.003941 39 1 0 3.171348 4.937268 8.667599 40 1 0 1.505768 5.947174 7.133918 41 1 0 1.965749 8.735903 2.374022 42 1 0 0.400655 11.001985 -0.911402 43 1 0 -1.628459 11.578198 0.483455 44 1 0 -0.935168 11.038191 4.903914 45 1 0 -0.171148 10.053151 6.171762 46 1 0 -0.415892 6.478994 3.655732 47 1 0 -2.191678 6.465503 3.611392 48 1 0 -1.283274 7.386190 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455321 3.837416 5.507701 2.828130 0.000000 6 N 5.988020 5.140459 6.076785 3.061572 1.348124 7 N 7.641811 5.253109 5.409660 4.441858 2.188842 8 N 2.555499 5.214101 7.458248 2.799150 4.384668 9 N 9.343796 12.639382 13.277856 9.056304 10.180837 10 C 7.260726 5.786313 5.976521 4.017715 2.082138 11 C 6.583824 3.949163 5.078936 3.767631 1.345119 12 C 4.072392 2.987754 5.803289 2.416289 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723332 3.831101 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272340 17 C 1.716941 6.253125 9.556354 5.014539 5.939680 18 C 2.539520 6.282458 8.831709 4.117570 5.355945 19 C 8.188671 11.525874 12.374263 8.027284 9.185968 20 C 3.984498 7.575439 9.555074 4.800184 6.068943 21 C 4.696626 8.645709 10.900882 6.118343 7.059411 22 C 6.071652 9.877675 11.715107 7.006952 7.970215 23 C 6.755330 10.156841 11.316819 6.807273 8.011804 24 C 6.293539 9.271093 10.029341 5.656161 7.156329 25 C 4.977573 7.949324 9.075311 4.518669 6.132625 26 C 5.240888 2.369222 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584161 29 C 7.801995 3.615414 2.349650 4.947077 5.053622 30 C 6.869149 2.344334 3.607736 4.795158 4.628929 31 C 5.549275 1.353449 4.062862 3.679165 3.618186 32 H 8.066232 6.860423 6.598642 4.739455 3.123442 33 H 6.731435 3.329358 4.888974 4.256068 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209964 35 H 2.834519 2.249451 6.202285 3.358483 4.122527 36 H 2.452788 7.156284 10.634271 6.078241 6.865012 37 H 4.417688 8.637370 11.406973 6.613931 7.305840 38 H 6.771034 10.732359 12.757199 8.027448 8.819022 39 H 7.120634 9.728974 9.893059 5.845971 7.486380 40 H 4.918574 7.346036 8.077788 3.670183 5.633838 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834454 4.505964 2.589252 5.990065 6.015982 43 H 7.292119 2.556657 4.508675 5.761253 5.358833 44 H 4.094479 2.295685 6.139028 3.359589 2.079094 45 H 3.531351 3.836739 6.740425 2.705684 2.048228 46 H 4.207427 4.672380 5.544383 2.582669 5.136408 47 H 3.481122 4.401136 6.593585 3.918720 5.940849 48 H 4.619306 3.528036 4.881540 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481072 6.442478 0.000000 9 N 9.225313 11.340931 7.628539 0.000000 10 C 1.319571 1.359510 5.769016 10.034267 0.000000 11 C 2.201634 1.320710 5.661406 11.375709 2.088905 12 C 2.435626 3.602626 3.348299 10.005555 3.475080 13 C 3.281257 4.363712 2.969710 10.016207 4.256174 14 C 4.615486 5.856804 2.477409 10.048806 5.712247 15 C 5.708840 6.853220 3.164373 10.350665 6.722713 16 C 4.748345 6.427494 1.301726 8.885641 6.007469 17 C 6.098372 8.074285 2.308077 7.753211 7.415455 18 C 5.303467 7.402552 1.381215 6.860018 6.611376 19 C 8.298988 10.466035 6.487998 1.157935 9.189731 20 C 5.692433 7.917678 2.466479 5.385868 6.926884 21 C 6.610012 8.854426 3.731794 4.830898 7.808916 22 C 7.331600 9.585837 4.877075 3.508269 8.429496 23 C 7.242165 9.464706 5.082445 2.596090 8.247736 24 C 6.414565 8.593430 4.250725 3.508514 7.415204 25 C 5.583764 7.777394 2.869306 4.832063 6.710129 26 C 3.967592 4.256076 4.434070 11.371721 4.565326 27 C 4.310279 4.309770 5.216403 11.584445 4.639185 28 C 5.374070 4.839002 6.564865 12.913084 5.452583 29 C 6.066474 5.297377 7.223491 13.976973 6.131355 30 C 5.828447 5.249870 6.683814 13.809035 6.074952 31 C 4.846296 4.746976 5.348139 12.568734 5.339819 32 H 2.099642 2.152052 6.401879 9.771617 1.080743 33 H 3.229944 2.150831 6.134022 12.303690 3.150048 34 H 3.215917 4.977417 1.977850 8.181076 4.339043 35 H 5.108564 6.101121 3.321217 10.943590 6.142780 36 H 6.974732 8.973164 3.350915 7.706358 8.280827 37 H 6.980391 9.174044 4.069003 5.637112 8.203871 38 H 8.165868 10.403366 5.836394 3.487674 9.236064 39 H 6.666037 8.739830 4.893264 3.488172 7.545945 40 H 5.160523 7.247146 2.520733 5.647836 6.257381 41 H 4.110048 4.392318 4.984846 10.808157 4.448948 42 H 7.002949 6.004039 8.298575 14.987223 6.939126 43 H 6.625237 5.927519 7.431458 14.701559 6.848203 44 H 3.264338 3.970949 4.034997 10.905917 4.128838 45 H 2.521805 4.196690 2.733851 9.136869 3.756414 46 H 5.583598 6.871989 2.968310 9.612873 6.585090 47 H 6.623976 7.853686 3.464487 10.531320 7.699993 48 H 6.029575 6.830817 4.169379 11.308687 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216330 4.762559 4.810559 3.914175 4.677907 18 C 6.681230 4.355774 4.268530 3.669722 4.344233 19 C 10.415490 8.933360 8.936731 8.922448 9.254770 20 C 7.408745 5.334218 5.287057 4.936520 5.475380 21 C 8.397900 6.367206 6.524132 6.143335 6.765162 22 C 9.284922 7.447087 7.593976 7.342799 7.879499 23 C 9.286137 7.636801 7.628243 7.536890 7.918278 24 C 8.403491 6.804582 6.607662 6.599923 6.859346 25 C 7.418938 5.607439 5.350685 5.237017 5.548707 26 C 3.205140 2.506589 1.523980 2.531173 3.006433 27 C 3.593368 3.568862 2.536984 3.623738 3.675331 28 C 4.221540 4.698874 3.806982 4.768852 4.683664 29 C 4.521238 5.054501 4.348131 5.121317 5.137270 30 C 4.213677 4.367949 3.843129 4.414486 4.679718 31 C 3.557999 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856767 3.538031 4.810385 5.840130 34 H 4.350112 2.645669 1.931016 2.509189 3.071337 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138764 5.719093 5.868508 4.950108 5.679097 37 H 8.633213 6.514474 6.807188 6.304194 7.042454 38 H 10.123812 8.306788 8.554080 8.274227 8.860565 39 H 8.658492 7.269058 6.956810 7.080159 7.202011 40 H 6.865623 5.126983 4.638773 4.612708 4.771575 41 H 3.907216 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099528 5.431068 6.173096 6.106330 43 H 4.866556 5.044453 4.688199 5.085142 5.396907 44 H 2.735794 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001793 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438154 2.789778 24 C 5.539929 4.939391 3.765114 2.454975 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585220 10.595945 7.417490 28 C 6.136732 8.537699 7.935274 11.943184 8.798841 29 C 6.574812 8.974354 8.560526 12.967552 9.573613 30 C 5.854531 8.179452 7.946961 12.750072 9.092423 31 C 4.506645 6.814090 6.585690 11.490381 7.752085 32 H 6.803340 8.041405 7.146004 9.020365 7.254912 33 H 5.688018 7.593443 7.199365 11.312024 8.078410 34 H 2.488810 4.244434 3.228606 7.126988 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734848 2.724671 4.588556 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027460 2.685804 4.597539 2.150716 41 H 4.924845 7.180329 6.336994 9.863347 6.983872 42 H 7.639942 10.041096 9.638631 13.992608 10.647015 43 H 6.488370 8.720216 8.631105 13.624533 9.850648 44 H 3.342813 5.069555 4.941400 9.816876 6.063095 45 H 2.571803 3.923442 3.505992 8.053152 4.429681 46 H 2.756897 4.791140 4.174002 8.553702 5.068465 47 H 2.695052 4.494725 4.395784 9.426818 5.581141 48 H 3.437681 5.711743 5.399111 10.229151 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038165 9.086517 9.048286 7.955101 6.740171 27 C 8.738881 9.656882 9.422243 8.215522 7.123196 28 C 10.120793 11.042762 10.790438 9.565361 8.493524 29 C 10.854720 11.875767 11.752164 10.585377 9.433400 30 C 10.305488 11.423935 11.461635 10.390997 9.153360 31 C 8.942558 10.082165 10.175555 9.153889 7.886943 32 H 8.055113 8.510763 8.220205 7.432471 6.915412 33 H 9.090221 10.064961 10.129833 9.235366 8.168664 34 H 5.154730 6.041341 5.872641 4.756456 3.573443 35 H 6.798246 8.069778 8.394588 7.545731 6.169669 36 H 2.924832 4.245392 5.261213 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129829 8.761525 7.499732 6.508665 42 H 11.934012 12.945456 12.795725 11.609561 10.477817 43 H 11.013553 12.184056 12.307450 11.285931 10.016272 44 H 7.009742 8.170530 8.489869 7.732970 6.498090 45 H 5.365039 6.456347 6.741795 6.029324 4.846841 46 H 6.425254 7.410914 7.280191 6.125138 4.893754 47 H 6.780478 7.934142 8.075836 7.110697 5.798448 48 H 7.825595 8.926426 8.915801 7.805236 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244204 7.014387 7.069430 33 H 3.045273 3.540222 3.908244 3.884754 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287358 8.326457 9.605252 10.008536 9.167163 37 H 8.326600 9.166119 10.530104 11.147953 10.475001 38 H 10.060473 10.675853 12.061973 12.863592 12.365150 39 H 8.191641 8.269819 9.571505 10.685940 10.631851 40 H 5.930647 6.197861 7.548649 8.540452 8.353488 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990767 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347396 3.694101 4.800142 5.516436 5.289829 47 H 4.007578 4.730946 5.656622 5.990078 5.435394 48 H 2.667837 3.178191 3.938666 4.280924 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967825 4.926355 0.000000 35 H 2.796750 7.125199 4.719861 3.514823 0.000000 36 H 7.805886 8.862608 8.517783 5.285141 5.201969 37 H 9.093488 8.520083 9.255202 5.683773 6.805546 38 H 11.009762 9.279373 10.905226 7.065397 8.938875 39 H 9.467426 7.467806 9.521380 5.037081 8.088457 40 H 7.143371 6.521149 7.581814 2.782671 5.628293 41 H 3.371846 5.124636 4.129518 3.185816 4.516369 42 H 3.388286 7.772691 4.646769 6.937084 6.028554 43 H 2.134558 7.862624 3.941958 6.556737 4.534210 44 H 2.799890 5.165123 2.693946 3.631329 2.579788 45 H 4.099204 4.604731 3.798468 2.526328 3.094641 46 H 4.288392 7.320203 6.177627 2.623578 3.062939 47 H 4.441999 8.546110 6.759279 3.893376 2.514762 48 H 3.111581 7.776576 5.647245 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257101 8.866406 10.171779 7.449309 5.535811 42 H 11.070748 12.231037 13.937627 11.671109 9.565541 43 H 9.656046 11.097371 13.092061 11.581032 9.260695 44 H 5.955551 7.009262 8.973149 8.261359 6.070382 45 H 4.829135 5.474924 7.277805 6.601041 4.538374 46 H 5.804348 6.860891 8.438112 6.353269 4.009164 47 H 5.388512 6.968759 8.867401 7.527468 5.133027 48 H 6.710708 8.105400 9.918122 8.070723 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522589 6.479422 6.126625 4.755405 4.377774 47 H 4.895917 6.910538 6.020039 4.915171 4.848635 48 H 3.518309 5.183450 4.621827 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903353896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000002946 -0.000001240 2 9 -0.000000980 -0.000001313 -0.000000262 3 9 0.000001024 0.000002857 0.000000881 4 8 0.000000419 0.000000829 0.000000226 5 7 -0.000001972 0.000000787 0.000000848 6 7 -0.000002027 0.000001332 0.000001127 7 7 -0.000002937 0.000002159 0.000001681 8 7 0.000000589 -0.000000868 -0.000000492 9 7 0.000001280 0.000001274 0.000000157 10 6 -0.000002604 0.000002222 0.000001645 11 6 -0.000002527 0.000001221 0.000001187 12 6 -0.000001440 -0.000000284 0.000000286 13 6 -0.000000088 -0.000000002 0.000000011 14 6 0.000000539 -0.000001094 -0.000000602 15 6 0.000001839 -0.000000875 -0.000000869 16 6 0.000000425 -0.000001513 -0.000000775 17 6 0.000000189 -0.000002640 -0.000001126 18 6 0.000000465 -0.000001507 -0.000000712 19 6 0.000001263 0.000000700 0.000000107 20 6 0.000000618 -0.000000912 -0.000000539 21 6 0.000000200 -0.000001409 -0.000000687 22 6 0.000000301 -0.000000823 -0.000000429 23 6 0.000000916 0.000000245 -0.000000210 24 6 0.000001387 0.000000737 -0.000000188 25 6 0.000001158 0.000000186 -0.000000262 26 6 -0.000000023 0.000000390 0.000000161 27 6 0.000000473 0.000001462 0.000000466 28 6 0.000000516 0.000001822 0.000000623 29 6 0.000000068 0.000001166 0.000000458 30 6 -0.000000438 0.000000098 0.000000158 31 6 -0.000000459 -0.000000292 0.000000030 32 1 -0.000002791 0.000002916 0.000001971 33 1 -0.000002563 0.000000799 0.000001071 34 1 0.000000499 0.000000559 0.000000083 35 1 0.000000118 -0.000001740 -0.000000743 36 1 0.000000037 -0.000003272 -0.000001355 37 1 -0.000000255 -0.000002246 -0.000000849 38 1 0.000000066 -0.000001260 -0.000000520 39 1 0.000001845 0.000001556 0.000000139 40 1 0.000001522 0.000000559 -0.000000179 41 1 0.000000847 0.000002004 0.000000584 42 1 0.000000113 0.000001484 0.000000576 43 1 -0.000000814 -0.000000462 0.000000033 44 1 -0.000001831 -0.000000903 0.000000147 45 1 -0.000001467 -0.000000561 0.000000174 46 1 0.000002241 -0.000000200 -0.000000709 47 1 0.000002269 -0.000001624 -0.000001299 48 1 0.000001930 -0.000000619 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000026 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 27 95 DE= 3.00D-11 DEPred=-3.17D-12 R=-9.48D+00 Trust test=-9.48D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00252 0.00290 0.00378 0.00615 Eigenvalues --- 0.00731 0.00928 0.01004 0.01399 0.01649 Eigenvalues --- 0.01753 0.01810 0.01943 0.02039 0.02103 Eigenvalues --- 0.02148 0.02153 0.02181 0.02197 0.02200 Eigenvalues --- 0.02210 0.02213 0.02223 0.02234 0.02247 Eigenvalues --- 0.02264 0.02268 0.02273 0.02307 0.02403 Eigenvalues --- 0.02493 0.02927 0.03187 0.03878 0.04562 Eigenvalues --- 0.04944 0.05027 0.05197 0.05427 0.05573 Eigenvalues --- 0.05663 0.05927 0.06747 0.06962 0.07509 Eigenvalues --- 0.07710 0.08493 0.08745 0.09411 0.12739 Eigenvalues --- 0.14247 0.15568 0.15606 0.15961 0.15975 Eigenvalues --- 0.15978 0.15991 0.15997 0.16001 0.16008 Eigenvalues --- 0.16014 0.16045 0.16245 0.17304 0.18083 Eigenvalues --- 0.19058 0.20075 0.21618 0.21995 0.22045 Eigenvalues --- 0.22660 0.22962 0.23123 0.23655 0.23933 Eigenvalues --- 0.24289 0.24595 0.24773 0.24845 0.24938 Eigenvalues --- 0.25078 0.25252 0.25900 0.26908 0.27062 Eigenvalues --- 0.27954 0.29457 0.30246 0.30602 0.30894 Eigenvalues --- 0.33333 0.33835 0.34350 0.34564 0.34586 Eigenvalues --- 0.34685 0.34723 0.34959 0.35389 0.35490 Eigenvalues --- 0.35510 0.35519 0.35547 0.35595 0.35602 Eigenvalues --- 0.35697 0.35996 0.36199 0.36588 0.37514 Eigenvalues --- 0.39067 0.39480 0.39716 0.42061 0.42541 Eigenvalues --- 0.43051 0.44125 0.45699 0.45835 0.46199 Eigenvalues --- 0.46841 0.46991 0.47213 0.47507 0.47589 Eigenvalues --- 0.48089 0.49491 0.49964 0.50898 0.52279 Eigenvalues --- 0.52899 0.53520 0.54258 0.56260 0.59967 Eigenvalues --- 0.64627 0.68294 1.29995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.51733635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50738572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 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D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.860531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947795 6.665217 2 9 0 -2.011080 10.803302 2.889629 3 9 0 2.350923 9.528686 -0.056997 4 8 0 1.107011 8.410689 4.442765 5 7 0 1.134001 11.171111 5.057325 6 7 0 2.182999 10.901945 5.860189 7 7 0 2.700899 12.556624 4.412182 8 7 0 -0.483140 7.355955 6.490738 9 7 0 3.712770 4.224517 12.038986 10 6 0 3.095355 11.756915 5.438407 11 6 0 1.461346 12.153705 4.199013 12 6 0 -0.086774 10.393087 5.138059 13 6 0 -0.044954 9.172876 4.182939 14 6 0 -1.330287 8.308142 4.366300 15 6 0 -1.303745 7.079565 3.447133 16 6 0 -1.463345 7.861015 5.798927 17 6 0 -2.194678 7.256111 8.036017 18 6 0 -0.876024 7.013150 7.769754 19 6 0 2.938092 4.697860 11.320213 20 6 0 0.107443 6.424295 8.696807 21 6 0 -0.143017 6.371715 10.074291 22 6 0 0.779588 5.803418 10.938321 23 6 0 1.975746 5.285414 10.427487 24 6 0 2.242380 5.340005 9.055144 25 6 0 1.310133 5.907392 8.199181 26 6 0 0.061342 9.664371 2.744312 27 6 0 1.175566 9.352825 1.966130 28 6 0 1.266258 9.841968 0.672077 29 6 0 0.287213 10.640529 0.103490 30 6 0 -0.829291 10.957366 0.870831 31 6 0 -0.919823 10.467447 2.162866 32 1 0 4.075970 11.809850 5.889625 33 1 0 0.773213 12.537893 3.458374 34 1 0 0.973107 7.974685 5.303971 35 1 0 -2.195472 8.928512 4.118934 36 1 0 -2.751180 7.051687 8.938603 37 1 0 -1.057113 6.792195 10.479406 38 1 0 0.584362 5.765850 12.003947 39 1 0 3.171343 4.937261 8.667607 40 1 0 1.505759 5.947148 7.133917 41 1 0 1.965745 8.735898 2.374013 42 1 0 0.400654 11.002009 -0.911392 43 1 0 -1.628454 11.578222 0.483473 44 1 0 -0.935161 11.038180 4.903927 45 1 0 -0.171137 10.053132 6.171767 46 1 0 -0.415902 6.478990 3.655717 47 1 0 -2.191688 6.465506 3.611378 48 1 0 -1.283281 7.386196 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828581 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226029 4.800530 0.000000 5 N 5.455341 3.837411 5.507699 2.828133 0.000000 6 N 5.988046 5.140453 6.076769 3.061567 1.348124 7 N 7.641830 5.253099 5.409662 4.441868 2.188842 8 N 2.555499 5.214095 7.458251 2.799149 4.384659 9 N 9.343795 12.639367 13.277862 9.056301 10.180806 10 C 7.260750 5.786305 5.976508 4.017716 2.082138 11 C 6.583840 3.949154 5.078946 3.767643 1.345119 12 C 4.072409 2.987753 5.803289 2.416289 1.449873 13 C 4.022151 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723321 3.831103 5.624386 2.928296 5.027531 16 C 1.734084 4.173857 7.184818 2.957709 4.272342 17 C 1.716941 6.253126 9.556357 5.014544 5.939691 18 C 2.539520 6.282454 8.831712 4.117572 5.355942 19 C 8.188670 11.525861 12.374270 8.027281 9.185940 20 C 3.984497 7.575431 9.555079 4.800184 6.068930 21 C 4.696626 8.645692 10.900881 6.118339 7.059385 22 C 6.071652 9.877657 11.715106 7.006947 7.970184 23 C 6.755329 10.156829 11.316825 6.807271 8.011779 24 C 6.293538 9.271090 10.029353 5.656165 7.156316 25 C 4.977571 7.949323 9.075323 4.518674 6.132619 26 C 5.240893 2.369221 3.620487 2.355820 2.961569 27 C 6.417437 3.620973 2.346366 2.650668 3.586555 28 C 7.575783 4.072179 1.343947 4.036336 4.584159 29 C 7.801997 3.615414 2.349650 4.947077 5.053618 30 C 6.869153 2.344334 3.607736 4.795158 4.628923 31 C 5.549280 1.353449 4.062862 3.679165 3.618181 32 H 8.066259 6.860414 6.598621 4.739452 3.123442 33 H 6.731446 3.329349 4.889001 4.256085 2.134223 34 H 4.164960 4.768175 5.749198 0.974528 3.209962 35 H 2.834521 2.249451 6.202284 3.358482 4.122526 36 H 2.452789 7.156287 10.634274 6.078246 6.865027 37 H 4.417688 8.637346 11.406966 6.613923 7.305809 38 H 6.771035 10.732335 12.757195 8.027440 8.818985 39 H 7.120633 9.728975 9.893077 5.845977 7.486373 40 H 4.918572 7.346044 8.077806 3.670195 5.633846 41 H 6.582428 4.511668 2.585862 2.263387 3.717825 42 H 8.834456 4.505964 2.589252 5.990065 6.015977 43 H 7.292123 2.556656 4.508675 5.761253 5.358827 44 H 4.094493 2.295684 6.139030 3.359589 2.079094 45 H 3.531374 3.836740 6.740425 2.705684 2.048229 46 H 4.207415 4.672382 5.544385 2.582668 5.136409 47 H 3.481104 4.401138 6.593585 3.918719 5.940849 48 H 4.619296 3.528039 4.881539 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481064 6.442473 0.000000 9 N 9.225279 11.340901 7.628539 0.000000 10 C 1.319571 1.359510 5.769010 10.034235 0.000000 11 C 2.201634 1.320710 5.661399 11.375681 2.088905 12 C 2.435627 3.602626 3.348286 10.005528 3.475080 13 C 3.281253 4.363715 2.969705 10.016198 4.256171 14 C 4.615485 5.856806 2.477409 10.048808 5.712247 15 C 5.708836 6.853223 3.164382 10.350684 6.722711 16 C 4.748350 6.427498 1.301726 8.885641 6.007475 17 C 6.098392 8.074298 2.308077 7.753210 7.415475 18 C 5.303470 7.402552 1.381215 6.860018 6.611380 19 C 8.298957 10.466008 6.487998 1.157935 9.189703 20 C 5.692423 7.917670 2.466479 5.385867 6.926878 21 C 6.609991 8.854402 3.731791 4.830898 7.808896 22 C 7.331573 9.585808 4.877073 3.508269 8.429469 23 C 7.242140 9.464684 5.082445 2.596090 8.247714 24 C 6.414549 8.593424 4.250728 3.508515 7.415193 25 C 5.583756 7.777396 2.869310 4.832063 6.710128 26 C 3.967582 4.256075 4.434068 11.371715 4.565317 27 C 4.310265 4.309772 5.216404 11.584445 4.639175 28 C 5.374055 4.839001 6.564866 12.913086 5.452570 29 C 6.066460 5.297370 7.223491 13.976972 6.131339 30 C 5.828435 5.249860 6.683811 13.809028 6.074938 31 C 4.846287 4.746969 5.348136 12.568725 5.339809 32 H 2.099642 2.152052 6.401875 9.771583 1.080743 33 H 3.229944 2.150831 6.134015 12.303663 3.150048 34 H 3.215908 4.977421 1.977851 8.181072 4.339041 35 H 5.108563 6.101118 3.321216 10.943588 6.142779 36 H 6.974757 8.973182 3.350915 7.706356 8.280852 37 H 6.980368 9.174013 4.068997 5.637113 8.203847 38 H 8.165835 10.403328 5.836391 3.487674 9.236030 39 H 6.666023 8.739831 4.893268 3.488172 7.545938 40 H 5.160527 7.247163 2.520741 5.647836 6.257392 41 H 4.110034 4.392326 4.984847 10.808162 4.448941 42 H 7.002934 6.004031 8.298575 14.987222 6.939110 43 H 6.625225 5.927506 7.431455 14.701549 6.848188 44 H 3.264340 3.970947 4.034981 10.905885 4.128838 45 H 2.521809 4.196690 2.733835 9.136835 3.756417 46 H 5.583593 6.871995 2.968322 9.612897 6.585089 47 H 6.623974 7.853688 3.464499 10.531346 7.699992 48 H 6.029568 6.830818 4.169387 11.308706 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754951 2.547338 1.559958 0.000000 15 C 5.827345 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518776 1.506668 2.483359 17 C 7.216338 4.762566 4.810563 3.914175 4.677904 18 C 6.681227 4.355767 4.268529 3.669722 4.344238 19 C 10.415464 8.933334 8.936723 8.922450 9.254787 20 C 7.408734 5.334203 5.287053 4.936521 5.475391 21 C 8.397873 6.367180 6.524121 6.143332 6.765173 22 C 9.284891 7.447058 7.593965 7.342797 7.879512 23 C 9.286114 7.636777 7.628236 7.536892 7.918294 24 C 8.403483 6.804568 6.607661 6.599928 6.859362 25 C 7.418938 5.607430 5.350687 5.237022 5.548721 26 C 3.205144 2.506589 1.523980 2.531173 3.006433 27 C 3.593378 3.568862 2.536984 3.623738 3.675331 28 C 4.221548 4.698874 3.806982 4.768852 4.683665 29 C 4.521239 5.054501 4.348131 5.121317 5.137272 30 C 4.213673 4.367948 3.843130 4.414486 4.679720 31 C 3.557996 3.090514 2.553822 3.112267 3.643416 32 H 3.132516 4.460998 5.181546 6.618919 7.568532 33 H 1.081515 2.856766 3.538040 4.810389 5.840139 34 H 4.350117 2.645664 1.931016 2.509192 3.071342 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138776 5.719103 5.868513 4.950108 5.679092 37 H 8.633178 6.514443 6.807173 6.304188 7.042462 38 H 10.123773 8.306754 8.554065 8.274224 8.860578 39 H 8.658491 7.269048 6.956813 7.080166 7.202029 40 H 6.865638 5.126985 4.638783 4.612717 4.771589 41 H 3.907230 3.820871 2.739721 3.875049 3.818977 42 H 5.344878 6.099527 5.431069 6.173096 6.106332 43 H 4.866548 5.044452 4.688199 5.085143 5.396910 44 H 2.735790 1.091203 2.188983 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001802 4.198311 2.769944 2.164907 1.091999 47 H 6.785690 4.710341 3.502143 2.169614 1.092012 48 H 5.788118 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539931 4.939389 3.765114 2.454976 2.421166 25 C 4.155724 3.758904 2.487245 3.722104 1.400458 26 C 3.861015 6.236304 5.758706 10.319303 6.777346 27 C 4.886683 7.252467 6.585222 10.595946 7.417492 28 C 6.136733 8.537701 7.935276 11.943185 8.798843 29 C 6.574812 8.974356 8.560527 12.967551 9.573612 30 C 5.854531 8.179453 7.946959 12.750066 9.092420 31 C 4.506645 6.814091 6.585688 11.490373 7.752080 32 H 6.803347 8.041428 7.146010 9.020336 7.254908 33 H 5.688020 7.593446 7.199359 11.312000 8.078398 34 H 2.488814 4.244441 3.228610 7.126985 3.829415 35 H 2.120834 4.259162 4.328746 9.803587 5.703634 36 H 3.488710 1.079882 2.209955 6.601544 2.936633 37 H 4.818120 2.734853 2.724670 4.588557 2.160833 38 H 6.861857 5.068373 4.649395 2.673600 3.405609 39 H 6.185304 5.879638 4.636446 2.673582 3.405819 40 H 3.776329 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180332 6.336997 9.863352 6.983876 42 H 7.639943 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720217 8.631103 13.624525 9.850643 44 H 3.342810 5.069558 4.941389 9.816846 6.063076 45 H 2.571806 3.923452 3.505984 8.053120 4.429661 46 H 2.756897 4.791136 4.174008 8.553725 5.068478 47 H 2.695052 4.494719 4.395791 9.426843 5.581155 48 H 3.437681 5.711740 5.399115 10.229168 6.520908 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086507 9.048281 7.955103 6.740176 27 C 8.738876 9.656878 9.422244 8.215530 7.123204 28 C 10.120787 11.042757 10.790440 9.565369 8.493533 29 C 10.854711 11.875759 11.752163 10.585384 9.433408 30 C 10.305476 11.423923 11.461629 10.391000 9.153365 31 C 8.942545 10.082151 10.175547 9.153889 7.886946 32 H 8.055097 8.510740 8.220183 7.432460 6.915411 33 H 9.090192 10.064929 10.129812 9.235360 8.168665 34 H 5.154726 6.041336 5.872639 4.756458 3.573448 35 H 6.798240 8.069773 8.394586 7.545733 6.169672 36 H 2.924836 4.245394 5.261210 5.280064 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129829 8.761529 7.499742 6.508676 42 H 11.934004 12.945449 12.795725 11.609569 10.477826 43 H 11.013539 12.184042 12.307442 11.285932 10.016275 44 H 7.009711 8.170496 8.489842 7.732953 6.498079 45 H 5.365009 6.456313 6.741766 6.029303 4.846827 46 H 6.425268 7.410932 7.280212 6.125158 4.893771 47 H 6.780494 7.934163 8.075858 7.110718 5.798464 48 H 7.825604 8.926437 8.915816 7.805252 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532929 5.462886 6.244184 7.014367 7.069413 33 H 3.045287 3.540246 3.908268 3.884770 3.429499 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287361 8.326460 9.605255 10.008539 9.167165 37 H 8.326585 9.166108 10.530093 11.147938 10.474982 38 H 10.060460 10.675845 12.061964 12.863579 12.365133 39 H 8.191648 8.269831 9.571520 10.685952 10.631859 40 H 5.930660 6.197877 7.548666 8.540468 8.353501 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990769 4.917898 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347398 3.694103 4.800144 5.516439 5.289832 47 H 4.007579 4.730946 5.656622 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375635 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434365 4.967820 4.926363 0.000000 35 H 2.796749 7.125198 4.719859 3.514825 0.000000 36 H 7.805889 8.862638 8.517788 5.285147 5.201970 37 H 9.093468 8.520064 9.255162 5.683766 6.805536 38 H 11.009744 9.279342 10.905184 7.065390 8.938866 39 H 9.467431 7.467798 9.521383 5.037085 8.088462 40 H 7.143382 6.521159 7.581831 2.782683 5.628301 41 H 3.371846 5.124622 4.129545 3.185817 4.516368 42 H 3.388286 7.772669 4.646784 6.937084 6.028553 43 H 2.134558 7.862607 3.941956 6.556737 4.534209 44 H 2.799891 5.165124 2.693938 3.631324 2.579786 45 H 4.099204 4.604735 3.798465 2.526322 3.094645 46 H 4.288395 7.320200 6.177641 2.623584 3.062939 47 H 4.442000 8.546108 6.759285 3.893382 2.514761 48 H 3.111583 7.776568 5.647257 3.725143 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298222 4.959741 2.479162 0.000000 41 H 8.257105 8.866399 10.171776 7.449324 5.535829 42 H 11.070750 12.231022 13.937614 11.671123 9.565557 43 H 9.656048 11.097350 13.092041 11.581039 9.260707 44 H 5.955557 7.009224 8.973109 8.261347 6.070383 45 H 4.829149 5.474890 7.277767 6.601024 4.538372 46 H 5.804342 6.860902 8.438130 6.353290 4.009179 47 H 5.388503 6.968773 8.867423 7.527489 5.133040 48 H 6.710704 8.105405 9.918133 8.070742 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966879 4.506963 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479425 6.126629 4.755404 4.377774 47 H 4.895917 6.910539 6.020040 4.915169 4.848637 48 H 3.518307 5.183452 4.621831 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905132598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000040 -0.000006 0.000002 Rot= 1.000000 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3093 1484. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000002888 -0.000001216 2 9 -0.000001037 -0.000001316 -0.000000267 3 9 0.000001025 0.000002866 0.000000895 4 8 0.000000351 0.000000892 0.000000267 5 7 -0.000002028 0.000000766 0.000000718 6 7 -0.000002050 0.000001516 0.000001285 7 7 -0.000002984 0.000002134 0.000001598 8 7 0.000000574 -0.000000957 -0.000000697 9 7 0.000001302 0.000001202 0.000000160 10 6 -0.000002548 0.000002166 0.000001721 11 6 -0.000002464 0.000001203 0.000001137 12 6 -0.000001490 -0.000000291 0.000000295 13 6 -0.000000009 -0.000000000 -0.000000084 14 6 0.000000457 -0.000001202 -0.000000569 15 6 0.000001882 -0.000000860 -0.000000890 16 6 0.000000369 -0.000001432 -0.000000805 17 6 0.000000178 -0.000002553 -0.000001118 18 6 0.000000443 -0.000001548 -0.000000564 19 6 0.000001035 0.000000889 -0.000000083 20 6 0.000000676 -0.000000915 -0.000000618 21 6 0.000000233 -0.000001444 -0.000000617 22 6 0.000000427 -0.000000931 -0.000000485 23 6 0.000001002 0.000000175 -0.000000151 24 6 0.000001404 0.000000737 0.000000036 25 6 0.000001153 0.000000229 -0.000000242 26 6 0.000000005 0.000000385 0.000000174 27 6 0.000000370 0.000001520 0.000000537 28 6 0.000000567 0.000001799 0.000000612 29 6 0.000000059 0.000001149 0.000000452 30 6 -0.000000516 0.000000100 0.000000162 31 6 -0.000000316 -0.000000367 0.000000081 32 1 -0.000002801 0.000002939 0.000001987 33 1 -0.000002536 0.000000740 0.000001072 34 1 0.000000533 0.000000559 0.000000083 35 1 0.000000130 -0.000001766 -0.000000739 36 1 0.000000016 -0.000003259 -0.000001351 37 1 -0.000000292 -0.000002266 -0.000000851 38 1 0.000000045 -0.000001286 -0.000000568 39 1 0.000001820 0.000001589 0.000000136 40 1 0.000001537 0.000000592 -0.000000197 41 1 0.000000866 0.000002022 0.000000573 42 1 0.000000110 0.000001481 0.000000559 43 1 -0.000000821 -0.000000472 0.000000013 44 1 -0.000001794 -0.000000893 0.000000164 45 1 -0.000001446 -0.000000564 0.000000164 46 1 0.000002220 -0.000000199 -0.000000717 47 1 0.000002269 -0.000001626 -0.000001296 48 1 0.000001930 -0.000000617 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001241 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 0.000000058 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 27 96 DE= -2.36D-11 DEPred=-6.86D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00268 0.00355 0.00410 0.00632 Eigenvalues --- 0.00741 0.00962 0.01023 0.01395 0.01653 Eigenvalues --- 0.01787 0.01814 0.01944 0.02040 0.02103 Eigenvalues --- 0.02149 0.02154 0.02183 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02224 0.02234 0.02247 Eigenvalues --- 0.02263 0.02269 0.02274 0.02312 0.02413 Eigenvalues --- 0.02493 0.03021 0.03214 0.03894 0.04571 Eigenvalues --- 0.04981 0.05015 0.05262 0.05469 0.05577 Eigenvalues --- 0.05664 0.05928 0.06750 0.06986 0.07671 Eigenvalues --- 0.07748 0.08508 0.08754 0.09435 0.12737 Eigenvalues --- 0.14385 0.15562 0.15670 0.15959 0.15973 Eigenvalues --- 0.15983 0.15991 0.15997 0.16001 0.16008 Eigenvalues --- 0.16018 0.16053 0.16258 0.17333 0.18128 Eigenvalues --- 0.19119 0.20141 0.21673 0.21999 0.22056 Eigenvalues --- 0.22660 0.22957 0.23124 0.23663 0.23956 Eigenvalues --- 0.24305 0.24607 0.24782 0.24867 0.24946 Eigenvalues --- 0.25085 0.25275 0.25909 0.26861 0.27105 Eigenvalues --- 0.28057 0.29474 0.30373 0.30623 0.30975 Eigenvalues --- 0.33367 0.33930 0.34442 0.34563 0.34610 Eigenvalues --- 0.34691 0.34733 0.34953 0.35388 0.35491 Eigenvalues --- 0.35509 0.35524 0.35547 0.35603 0.35606 Eigenvalues --- 0.35694 0.35997 0.36236 0.36622 0.37681 Eigenvalues --- 0.39038 0.39458 0.39847 0.42065 0.42542 Eigenvalues --- 0.43065 0.44169 0.45718 0.45847 0.46207 Eigenvalues --- 0.46928 0.46974 0.47236 0.47539 0.47602 Eigenvalues --- 0.48093 0.49608 0.50002 0.51435 0.52377 Eigenvalues --- 0.52875 0.53538 0.54268 0.56190 0.59941 Eigenvalues --- 0.64739 0.68265 1.30035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.12545916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55664578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23791 0.00000 0.00000 0.00001 0.00001 1.23792 D6 -0.88182 -0.00000 0.00000 0.00001 0.00001 -0.88181 D7 -2.98005 0.00000 0.00000 0.00001 0.00001 -2.98004 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 0.00000 0.00000 -0.00000 -0.00000 -3.07927 D13 0.07109 -0.00000 0.00000 -0.00000 -0.00000 0.07108 D14 -1.57163 -0.00000 0.00000 -0.00002 -0.00002 -1.57165 D15 2.57337 -0.00000 0.00000 -0.00002 -0.00002 2.57335 D16 0.52076 -0.00000 0.00000 -0.00002 -0.00002 0.52074 D17 1.49335 -0.00000 0.00000 -0.00001 -0.00001 1.49333 D18 -0.64483 -0.00000 0.00000 -0.00002 -0.00002 -0.64485 D19 -2.69744 -0.00000 0.00000 -0.00002 -0.00002 -2.69746 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 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D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.426473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963014 7.947850 6.665240 2 9 0 -2.011088 10.803287 2.889613 3 9 0 2.350931 9.528677 -0.056992 4 8 0 1.107015 8.410709 4.442777 5 7 0 1.133990 11.171130 5.057318 6 7 0 2.182977 10.901984 5.860204 7 7 0 2.700894 12.556636 4.412171 8 7 0 -0.483138 7.355955 6.490742 9 7 0 3.712757 4.224452 12.038964 10 6 0 3.095336 11.756949 5.438419 11 6 0 1.461345 12.153708 4.198992 12 6 0 -0.086784 10.393104 5.138051 13 6 0 -0.044954 9.172886 4.182941 14 6 0 -1.330283 8.308145 4.366305 15 6 0 -1.303730 7.079561 3.447149 16 6 0 -1.463339 7.861031 5.798936 17 6 0 -2.194663 7.256160 8.036038 18 6 0 -0.876017 7.013167 7.769764 19 6 0 2.938083 4.697810 11.320197 20 6 0 0.107446 6.424296 8.696811 21 6 0 -0.143018 6.371693 10.074293 22 6 0 0.779582 5.803380 10.938316 23 6 0 1.975741 5.285381 10.427478 24 6 0 2.242380 5.339996 9.055137 25 6 0 1.310137 5.907399 8.199181 26 6 0 0.061342 9.664370 2.744310 27 6 0 1.175570 9.352825 1.966134 28 6 0 1.266262 9.841958 0.672077 29 6 0 0.287212 10.640507 0.103480 30 6 0 -0.829296 10.957342 0.870816 31 6 0 -0.919827 10.467434 2.162855 32 1 0 4.075944 11.809897 5.889651 33 1 0 0.773222 12.537878 3.458334 34 1 0 0.973108 7.974702 5.303981 35 1 0 -2.195471 8.928507 4.118933 36 1 0 -2.751162 7.051757 8.938630 37 1 0 -1.057116 6.792165 10.479412 38 1 0 0.584352 5.765793 12.003941 39 1 0 3.171343 4.937257 8.667596 40 1 0 1.505767 5.947173 7.133918 41 1 0 1.965752 8.735907 2.374023 42 1 0 0.400653 11.001979 -0.911405 43 1 0 -1.628463 11.578189 0.483450 44 1 0 -0.935171 11.038193 4.903910 45 1 0 -0.171151 10.053157 6.171761 46 1 0 -0.415885 6.478993 3.655740 47 1 0 -2.191671 6.465498 3.611396 48 1 0 -1.283264 7.386184 2.398974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828565 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660334 4.226028 4.800531 0.000000 5 N 5.455309 3.837417 5.507701 2.828129 0.000000 6 N 5.988006 5.140460 6.076791 3.061575 1.348124 7 N 7.641798 5.253112 5.409661 4.441857 2.188842 8 N 2.555499 5.214102 7.458250 2.799152 4.384674 9 N 9.343796 12.639387 13.277859 9.056307 10.180853 10 C 7.260712 5.786316 5.976527 4.017716 2.082138 11 C 6.583812 3.949165 5.078932 3.767628 1.345119 12 C 4.072380 2.987753 5.803288 2.416288 1.449873 13 C 4.022139 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723340 3.831101 5.624386 2.928296 5.027530 16 C 1.734083 4.173855 7.184817 2.957707 4.272338 17 C 1.716941 6.253119 9.556353 5.014537 5.939671 18 C 2.539520 6.282457 8.831710 4.117570 5.355945 19 C 8.188671 11.525879 12.374266 8.027287 9.185983 20 C 3.984498 7.575440 9.555075 4.800185 6.068949 21 C 4.696626 8.645712 10.900884 6.118345 7.059419 22 C 6.071652 9.877679 11.715109 7.006954 7.970225 23 C 6.755330 10.156845 11.316821 6.807276 8.011816 24 C 6.293539 9.271096 10.029343 5.656164 7.156340 25 C 4.977573 7.949325 9.075312 4.518671 6.132633 26 C 5.240884 2.369221 3.620487 2.355820 2.961571 27 C 6.417432 3.620973 2.346366 2.650669 3.586556 28 C 7.575779 4.072179 1.343947 4.036337 4.584161 29 C 7.801991 3.615414 2.349650 4.947077 5.053623 30 C 6.869144 2.344334 3.607736 4.795158 4.628930 31 C 5.549269 1.353449 4.062862 3.679164 3.618186 32 H 8.066218 6.860426 6.598651 4.739458 3.123442 33 H 6.731424 3.329359 4.888965 4.256063 2.134222 34 H 4.164949 4.768175 5.749197 0.974528 3.209966 35 H 2.834518 2.249450 6.202284 3.358483 4.122528 36 H 2.452788 7.156277 10.634270 6.078238 6.865000 37 H 4.417688 8.637373 11.406975 6.613933 7.305846 38 H 6.771034 10.732364 12.757201 8.027450 8.819033 39 H 7.120635 9.728976 9.893060 5.845974 7.486393 40 H 4.918574 7.346036 8.077788 3.670185 5.633846 41 H 6.582425 4.511668 2.585862 2.263388 3.717823 42 H 8.834450 4.505964 2.589252 5.990066 6.015983 43 H 7.292113 2.556657 4.508675 5.761253 5.358835 44 H 4.094466 2.295685 6.139027 3.359589 2.079095 45 H 3.531337 3.836738 6.740425 2.705684 2.048228 46 H 4.207434 4.672381 5.544387 2.582669 5.136408 47 H 3.481135 4.401135 6.593585 3.918720 5.940848 48 H 4.619313 3.528037 4.881539 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442483 0.000000 9 N 9.225332 11.340949 7.628540 0.000000 10 C 1.319571 1.359510 5.769021 10.034287 0.000000 11 C 2.201634 1.320710 5.661411 11.375726 2.088905 12 C 2.435626 3.602626 3.348305 10.005568 3.475080 13 C 3.281259 4.363712 2.969712 10.016212 4.256175 14 C 4.615488 5.856805 2.477408 10.048806 5.712249 15 C 5.708841 6.853220 3.164368 10.350656 6.722715 16 C 4.748343 6.427492 1.301726 8.885641 6.007468 17 C 6.098362 8.074276 2.308076 7.753211 7.415445 18 C 5.303467 7.402551 1.381215 6.860018 6.611375 19 C 8.299005 10.466051 6.487998 1.157935 9.189749 20 C 5.692439 7.917683 2.466479 5.385868 6.926889 21 C 6.610018 8.854433 3.731795 4.830899 7.808922 22 C 7.331610 9.585848 4.877076 3.508269 8.429506 23 C 7.242180 9.464719 5.082446 2.596090 8.247751 24 C 6.414580 8.593443 4.250724 3.508515 7.415219 25 C 5.583775 7.777403 2.869305 4.832063 6.710140 26 C 3.967596 4.256077 4.434071 11.371725 4.565329 27 C 4.310284 4.309770 5.216405 11.584448 4.639190 28 C 5.374075 4.839003 6.564866 12.913088 5.452589 29 C 6.066479 5.297379 7.223492 13.976978 6.131360 30 C 5.828451 5.249873 6.683815 13.809040 6.074957 31 C 4.846299 4.746979 5.348140 12.568739 5.339823 32 H 2.099642 2.152052 6.401885 9.771639 1.080743 33 H 3.229944 2.150831 6.134026 12.303705 3.150048 34 H 3.215921 4.977418 1.977852 8.181079 4.339046 35 H 5.108565 6.101122 3.321218 10.943592 6.142782 36 H 6.974718 8.973151 3.350915 7.706359 8.280813 37 H 6.980394 9.174049 4.069005 5.637113 8.203874 38 H 8.165878 10.403377 5.836395 3.487674 9.236074 39 H 6.666054 8.739845 4.893263 3.488172 7.545963 40 H 5.160534 7.247154 2.520731 5.647836 6.257392 41 H 4.110052 4.392317 4.984847 10.808161 4.448952 42 H 7.002954 6.004043 8.298575 14.987227 6.939133 43 H 6.625240 5.927523 7.431459 14.701564 6.848208 44 H 3.264337 3.970950 4.035003 10.905930 4.128838 45 H 2.521803 4.196689 2.733859 9.136883 3.756412 46 H 5.583600 6.871990 2.968303 9.612861 6.585092 47 H 6.623978 7.853686 3.464482 10.531309 7.699994 48 H 6.029576 6.830816 4.169374 11.308678 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827339 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956868 2.518774 1.506667 2.483359 17 C 7.216322 4.762552 4.810556 3.914174 4.677911 18 C 6.681231 4.355775 4.268531 3.669722 4.344231 19 C 10.415505 8.933371 8.936736 8.922448 9.254761 20 C 7.408751 5.334223 5.287060 4.936520 5.475375 21 C 8.397908 6.367213 6.524135 6.143335 6.765158 22 C 9.284933 7.447096 7.593980 7.342800 7.879493 23 C 9.286149 7.636811 7.628247 7.536890 7.918270 24 C 8.403501 6.804592 6.607665 6.599922 6.859337 25 C 7.418946 5.607446 5.350688 5.237015 5.548699 26 C 3.205139 2.506589 1.523979 2.531173 3.006433 27 C 3.593365 3.568862 2.536984 3.623738 3.675331 28 C 4.221538 4.698874 3.806981 4.768852 4.683665 29 C 4.521237 5.054501 4.348131 5.121317 5.137271 30 C 4.213678 4.367949 3.843129 4.414485 4.679718 31 C 3.557999 3.090514 2.553821 3.112266 3.643415 32 H 3.132516 4.460998 5.181552 6.618922 7.568538 33 H 1.081515 2.856767 3.538028 4.810384 5.840127 34 H 4.350112 2.645670 1.931017 2.509188 3.071333 35 H 4.876540 2.762283 2.165305 1.092975 2.159884 36 H 8.138753 5.719084 5.868504 4.950107 5.679102 37 H 8.633219 6.514480 6.807192 6.304196 7.042452 38 H 10.123824 8.306797 8.554084 8.274228 8.860560 39 H 8.658503 7.269068 6.956813 7.080157 7.202000 40 H 6.865628 5.126988 4.638775 4.612705 4.771566 41 H 3.907212 3.820871 2.739721 3.875051 3.818978 42 H 5.344876 6.099528 5.431068 6.173095 6.106331 43 H 4.866558 5.044453 4.688199 5.085142 5.396908 44 H 2.735795 1.091203 2.188984 2.810390 4.234235 45 H 3.311975 1.091438 2.178579 2.765560 4.189095 46 H 6.001793 4.198311 2.769945 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236298 5.758707 10.319312 6.777350 27 C 4.886682 7.252462 6.585221 10.595948 7.417492 28 C 6.136732 8.537697 7.935274 11.943187 8.798842 29 C 6.574811 8.974351 8.560526 12.967556 9.573614 30 C 5.854530 8.179448 7.946960 12.750076 9.092424 31 C 4.506643 6.814086 6.585690 11.490385 7.752086 32 H 6.803339 8.041393 7.146003 9.020384 7.254917 33 H 5.688017 7.593436 7.199365 11.312037 8.078415 34 H 2.488809 4.244432 3.228606 7.126991 3.829415 35 H 2.120834 4.259162 4.328748 9.803591 5.703636 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734846 2.724671 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879643 4.636446 2.673582 3.405819 40 H 3.776323 4.027462 2.685803 4.597540 2.150716 41 H 4.924846 7.180328 6.336995 9.863350 6.983873 42 H 7.639941 10.041093 9.638631 13.992612 10.647016 43 H 6.488368 8.720212 8.631105 13.624538 9.850649 44 H 3.342812 5.069548 4.941402 9.816888 6.063101 45 H 2.571802 3.923433 3.505994 8.053166 4.429687 46 H 2.756897 4.791143 4.173998 8.553690 5.068457 47 H 2.695053 4.494731 4.395784 9.426808 5.581136 48 H 3.437681 5.711746 5.399109 10.229142 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038168 9.086520 9.048289 7.955103 6.740173 27 C 8.738883 9.656885 9.422246 8.215524 7.123197 28 C 10.120795 11.042764 10.790440 9.565362 8.493525 29 C 10.854722 11.875770 11.752167 10.585379 9.433401 30 C 10.305491 11.423938 11.461638 10.390999 9.153361 31 C 8.942560 10.082168 10.175558 9.153891 7.886944 32 H 8.055118 8.510774 8.220220 7.432488 6.915424 33 H 9.090229 10.064972 10.129844 9.235375 8.168670 34 H 5.154731 6.041343 5.872644 4.756458 3.573445 35 H 6.798248 8.069781 8.394589 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761527 7.499734 6.508667 42 H 11.934014 12.945459 12.795728 11.609563 10.477818 43 H 11.013556 12.184061 12.307453 11.285933 10.016273 44 H 7.009750 8.170539 8.489880 7.732979 6.498097 45 H 5.365047 6.456358 6.741807 6.029335 4.846850 46 H 6.425247 7.410905 7.280180 6.125126 4.893743 47 H 6.780473 7.934136 8.075827 7.110687 5.798440 48 H 7.825591 8.926420 8.915793 7.805226 6.523414 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462907 6.244212 7.014395 7.069436 33 H 3.045268 3.540213 3.908235 3.884748 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022252 4.969789 5.021804 4.066063 36 H 7.287354 8.326455 9.605250 10.008533 9.167158 37 H 8.326603 9.166121 10.530107 11.147956 10.475004 38 H 10.060477 10.675856 12.061976 12.863596 12.365154 39 H 8.191643 8.269821 9.571507 10.685942 10.631853 40 H 5.930647 6.197862 7.548649 8.540452 8.353488 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035293 45 H 3.457257 4.471177 5.688346 6.113845 5.417630 46 H 3.347399 3.694105 4.800145 5.516439 5.289832 47 H 4.007578 4.730946 5.656622 5.990077 5.435393 48 H 2.667837 3.178190 3.938665 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375652 0.000000 33 H 2.971771 4.165241 0.000000 34 H 4.434365 4.967829 4.926352 0.000000 35 H 2.796749 7.125201 4.719862 3.514822 0.000000 36 H 7.805881 8.862592 8.517774 5.285138 5.201968 37 H 9.093491 8.520084 9.255210 5.683774 6.805550 38 H 11.009766 9.279383 10.905238 7.065399 8.938878 39 H 9.467428 7.467828 9.521388 5.037084 8.088456 40 H 7.143370 6.521161 7.581817 2.782673 5.628291 41 H 3.371846 5.124642 4.129509 3.185817 4.516369 42 H 3.388286 7.772699 4.646764 6.937084 6.028552 43 H 2.134559 7.862630 3.941957 6.556737 4.534208 44 H 2.799890 5.165122 2.693948 3.631330 2.579790 45 H 4.099203 4.604729 3.798469 2.526330 3.094643 46 H 4.288394 7.320206 6.177624 2.623575 3.062939 47 H 4.441998 8.546112 6.759277 3.893374 2.514761 48 H 3.111581 7.776578 5.647241 3.725135 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304602 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753792 4.298221 4.959740 2.479161 0.000000 41 H 8.257101 8.866408 10.171782 7.449311 5.535813 42 H 11.070745 12.231040 13.937630 11.671111 9.565540 43 H 9.656040 11.097374 13.092066 11.581034 9.260694 44 H 5.955541 7.009269 8.973160 8.261369 6.070387 45 H 4.829123 5.474931 7.277816 6.601052 4.538382 46 H 5.804353 6.860886 8.438103 6.353255 4.009152 47 H 5.388521 6.968757 8.867395 7.527456 5.133018 48 H 6.710713 8.105398 9.918117 8.070712 5.680594 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522592 6.479425 6.126628 4.755406 4.377774 47 H 4.895918 6.910537 6.020038 4.915172 4.848635 48 H 3.518307 5.183450 4.621828 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902608211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000057 0.000009 -0.000004 Rot= 1.000000 -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2772 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2071 702. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000002948 -0.000001212 2 9 -0.000000982 -0.000001304 -0.000000275 3 9 0.000000988 0.000002864 0.000000918 4 8 0.000000513 0.000000861 0.000000174 5 7 -0.000002106 0.000000735 0.000000942 6 7 -0.000002027 0.000001362 0.000001141 7 7 -0.000002923 0.000002165 0.000001778 8 7 0.000000653 -0.000000837 -0.000000427 9 7 0.000001304 0.000001266 0.000000176 10 6 -0.000002586 0.000002257 0.000001512 11 6 -0.000002473 0.000001125 0.000001181 12 6 -0.000001250 -0.000000227 0.000000248 13 6 -0.000000198 -0.000000140 0.000000153 14 6 0.000000626 -0.000000967 -0.000000605 15 6 0.000001731 -0.000000894 -0.000000863 16 6 0.000000428 -0.000001613 -0.000000686 17 6 0.000000181 -0.000002662 -0.000001140 18 6 0.000000447 -0.000001456 -0.000000832 19 6 0.000001107 0.000000787 -0.000000038 20 6 0.000000546 -0.000000882 -0.000000531 21 6 0.000000198 -0.000001411 -0.000000615 22 6 0.000000344 -0.000000834 -0.000000470 23 6 0.000001014 0.000000190 -0.000000157 24 6 0.000001328 0.000000755 -0.000000145 25 6 0.000001308 0.000000104 -0.000000267 26 6 -0.000000005 0.000000387 0.000000151 27 6 0.000000582 0.000001398 0.000000439 28 6 0.000000521 0.000001851 0.000000528 29 6 0.000000076 0.000001169 0.000000471 30 6 -0.000000404 0.000000074 0.000000180 31 6 -0.000000602 -0.000000171 -0.000000098 32 1 -0.000002788 0.000002906 0.000001981 33 1 -0.000002592 0.000000862 0.000001036 34 1 0.000000455 0.000000536 0.000000101 35 1 0.000000118 -0.000001722 -0.000000749 36 1 0.000000032 -0.000003276 -0.000001348 37 1 -0.000000257 -0.000002241 -0.000000839 38 1 0.000000047 -0.000001251 -0.000000515 39 1 0.000001835 0.000001568 0.000000132 40 1 0.000001528 0.000000561 -0.000000191 41 1 0.000000845 0.000001994 0.000000610 42 1 0.000000119 0.000001475 0.000000592 43 1 -0.000000811 -0.000000472 0.000000056 44 1 -0.000001899 -0.000000904 0.000000136 45 1 -0.000001504 -0.000000587 0.000000187 46 1 0.000002295 -0.000000204 -0.000000691 47 1 0.000002297 -0.000001615 -0.000001300 48 1 0.000001936 -0.000000630 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000036 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 27 97 DE= -3.91D-11 DEPred=-2.43D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00257 0.00295 0.00378 0.00589 Eigenvalues --- 0.00734 0.00953 0.01010 0.01411 0.01653 Eigenvalues --- 0.01762 0.01811 0.01943 0.02039 0.02103 Eigenvalues --- 0.02148 0.02153 0.02181 0.02198 0.02200 Eigenvalues --- 0.02210 0.02214 0.02224 0.02234 0.02248 Eigenvalues --- 0.02264 0.02270 0.02273 0.02311 0.02412 Eigenvalues --- 0.02494 0.02938 0.03192 0.03883 0.04564 Eigenvalues --- 0.04962 0.05019 0.05196 0.05440 0.05580 Eigenvalues --- 0.05663 0.05925 0.06753 0.06970 0.07524 Eigenvalues --- 0.07731 0.08502 0.08758 0.09418 0.12735 Eigenvalues --- 0.14242 0.15551 0.15649 0.15961 0.15974 Eigenvalues --- 0.15982 0.15991 0.15996 0.16000 0.16008 Eigenvalues --- 0.16017 0.16066 0.16239 0.17283 0.18090 Eigenvalues --- 0.19058 0.20110 0.21506 0.22004 0.22030 Eigenvalues --- 0.22676 0.22952 0.23128 0.23656 0.24003 Eigenvalues --- 0.24260 0.24605 0.24778 0.24866 0.24939 Eigenvalues --- 0.25084 0.25262 0.25908 0.26883 0.27095 Eigenvalues --- 0.28002 0.29484 0.30279 0.30600 0.30935 Eigenvalues --- 0.33381 0.33855 0.34428 0.34564 0.34596 Eigenvalues --- 0.34683 0.34726 0.34953 0.35384 0.35490 Eigenvalues --- 0.35507 0.35523 0.35548 0.35593 0.35603 Eigenvalues --- 0.35695 0.35998 0.36215 0.36633 0.37597 Eigenvalues --- 0.39045 0.39478 0.39820 0.42058 0.42544 Eigenvalues --- 0.43072 0.44162 0.45705 0.45838 0.46200 Eigenvalues --- 0.46872 0.46968 0.47189 0.47510 0.47649 Eigenvalues --- 0.48094 0.49545 0.49966 0.50989 0.52262 Eigenvalues --- 0.52852 0.53534 0.54263 0.56214 0.59956 Eigenvalues --- 0.64708 0.68319 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.43527399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70758426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 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1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.123332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947803 6.665221 2 9 0 -2.011081 10.803299 2.889626 3 9 0 2.350926 9.528684 -0.056995 4 8 0 1.107012 8.410693 4.442768 5 7 0 1.133998 11.171114 5.057324 6 7 0 2.182995 10.901952 5.860192 7 7 0 2.700897 12.556627 4.412180 8 7 0 -0.483139 7.355955 6.490739 9 7 0 3.712768 4.224505 12.038982 10 6 0 3.095351 11.756922 5.438409 11 6 0 1.461345 12.153706 4.199010 12 6 0 -0.086776 10.393089 5.138058 13 6 0 -0.044954 9.172878 4.182940 14 6 0 -1.330287 8.308142 4.366301 15 6 0 -1.303743 7.079565 3.447136 16 6 0 -1.463344 7.861018 5.798929 17 6 0 -2.194675 7.256118 8.036020 18 6 0 -0.876023 7.013152 7.769756 19 6 0 2.938091 4.697852 11.320210 20 6 0 0.107443 6.424295 8.696807 21 6 0 -0.143016 6.371713 10.074292 22 6 0 0.779588 5.803414 10.938320 23 6 0 1.975746 5.285408 10.427485 24 6 0 2.242379 5.340001 9.055142 25 6 0 1.310133 5.907391 8.199181 26 6 0 0.061342 9.664371 2.744312 27 6 0 1.175567 9.352825 1.966131 28 6 0 1.266259 9.841966 0.672078 29 6 0 0.287214 10.640525 0.103488 30 6 0 -0.829291 10.957362 0.870829 31 6 0 -0.919824 10.467445 2.162863 32 1 0 4.075964 11.809859 5.889630 33 1 0 0.773214 12.537891 3.458368 34 1 0 0.973106 7.974688 5.303973 35 1 0 -2.195472 8.928512 4.118934 36 1 0 -2.751177 7.051698 8.938607 37 1 0 -1.057111 6.792193 10.479407 38 1 0 0.584363 5.765844 12.003946 39 1 0 3.171341 4.937257 8.667604 40 1 0 1.505759 5.947149 7.133917 41 1 0 1.965746 8.735899 2.374016 42 1 0 0.400656 11.002004 -0.911394 43 1 0 -1.628455 11.578216 0.483468 44 1 0 -0.935163 11.038182 4.903924 45 1 0 -0.171140 10.053136 6.171766 46 1 0 -0.415900 6.478991 3.655720 47 1 0 -2.191686 6.465505 3.611381 48 1 0 -1.283279 7.386195 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660342 4.226029 4.800530 0.000000 5 N 5.455336 3.837412 5.507699 2.828133 0.000000 6 N 5.988040 5.140454 6.076772 3.061569 1.348124 7 N 7.641826 5.253101 5.409662 4.441866 2.188842 8 N 2.555499 5.214097 7.458250 2.799149 4.384661 9 N 9.343795 12.639371 13.277860 9.056301 10.180814 10 C 7.260744 5.786306 5.976511 4.017716 2.082138 11 C 6.583836 3.949156 5.078944 3.767641 1.345119 12 C 4.072405 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723323 3.831102 5.624386 2.928297 5.027531 16 C 1.734084 4.173857 7.184818 2.957709 4.272342 17 C 1.716941 6.253126 9.556356 5.014543 5.939688 18 C 2.539520 6.282455 8.831711 4.117571 5.355942 19 C 8.188670 11.525864 12.374267 8.027282 9.185947 20 C 3.984497 7.575433 9.555077 4.800184 6.068933 21 C 4.696626 8.645695 10.900880 6.118339 7.059390 22 C 6.071652 9.877660 11.715105 7.006947 7.970190 23 C 6.755329 10.156832 11.316823 6.807272 8.011786 24 C 6.293538 9.271092 10.029351 5.656165 7.156321 25 C 4.977572 7.949324 9.075321 4.518674 6.132623 26 C 5.240892 2.369222 3.620487 2.355820 2.961569 27 C 6.417437 3.620973 2.346366 2.650668 3.586555 28 C 7.575783 4.072179 1.343947 4.036336 4.584159 29 C 7.801997 3.615414 2.349650 4.947077 5.053619 30 C 6.869152 2.344334 3.607736 4.795158 4.628924 31 C 5.549279 1.353449 4.062862 3.679165 3.618182 32 H 8.066253 6.860416 6.598625 4.739454 3.123442 33 H 6.731443 3.329351 4.888996 4.256082 2.134223 34 H 4.164958 4.768175 5.749197 0.974528 3.209963 35 H 2.834520 2.249451 6.202284 3.358482 4.122526 36 H 2.452789 7.156286 10.634274 6.078245 6.865023 37 H 4.417689 8.637350 11.406966 6.613923 7.305813 38 H 6.771035 10.732340 12.757194 8.027440 8.818991 39 H 7.120633 9.728977 9.893074 5.845978 7.486379 40 H 4.918572 7.346044 8.077804 3.670195 5.633849 41 H 6.582428 4.511668 2.585862 2.263387 3.717825 42 H 8.834456 4.505964 2.589252 5.990065 6.015978 43 H 7.292122 2.556656 4.508675 5.761253 5.358828 44 H 4.094489 2.295684 6.139029 3.359589 2.079094 45 H 3.531369 3.836740 6.740425 2.705684 2.048229 46 H 4.207418 4.672381 5.544385 2.582668 5.136409 47 H 3.481108 4.401137 6.593586 3.918720 5.940849 48 H 4.619299 3.528037 4.881540 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442475 0.000000 9 N 9.225288 11.340910 7.628539 0.000000 10 C 1.319571 1.359510 5.769012 10.034244 0.000000 11 C 2.201634 1.320710 5.661401 11.375688 2.088905 12 C 2.435627 3.602626 3.348289 10.005534 3.475080 13 C 3.281254 4.363715 2.969706 10.016200 4.256172 14 C 4.615485 5.856805 2.477409 10.048807 5.712247 15 C 5.708837 6.853223 3.164380 10.350679 6.722713 16 C 4.748349 6.427497 1.301726 8.885641 6.007474 17 C 6.098387 8.074295 2.308077 7.753210 7.415470 18 C 5.303469 7.402552 1.381215 6.860018 6.611379 19 C 8.298966 10.466016 6.487998 1.157935 9.189711 20 C 5.692426 7.917672 2.466479 5.385867 6.926880 21 C 6.609994 8.854406 3.731791 4.830898 7.808899 22 C 7.331577 9.585813 4.877073 3.508269 8.429474 23 C 7.242147 9.464691 5.082445 2.596090 8.247720 24 C 6.414556 8.593429 4.250727 3.508515 7.415200 25 C 5.583761 7.777399 2.869309 4.832063 6.710132 26 C 3.967584 4.256076 4.434068 11.371717 4.565319 27 C 4.310268 4.309772 5.216404 11.584445 4.639177 28 C 5.374058 4.839001 6.564866 12.913085 5.452573 29 C 6.066463 5.297371 7.223491 13.976972 6.131342 30 C 5.828437 5.249862 6.683812 13.809030 6.074941 31 C 4.846289 4.746970 5.348137 12.568727 5.339811 32 H 2.099642 2.152052 6.401877 9.771593 1.080743 33 H 3.229944 2.150831 6.134017 12.303670 3.150048 34 H 3.215911 4.977421 1.977851 8.181073 4.339042 35 H 5.108563 6.101119 3.321216 10.943589 6.142779 36 H 6.974751 8.973177 3.350915 7.706356 8.280846 37 H 6.980369 9.174016 4.068998 5.637113 8.203849 38 H 8.165840 10.403334 5.836391 3.487674 9.236035 39 H 6.666032 8.739837 4.893268 3.488172 7.545946 40 H 5.160532 7.247165 2.520740 5.647836 6.257396 41 H 4.110037 4.392325 4.984847 10.808160 4.448943 42 H 7.002937 6.004033 8.298575 14.987222 6.939113 43 H 6.625228 5.927508 7.431456 14.701551 6.848191 44 H 3.264340 3.970947 4.034985 10.905893 4.128838 45 H 2.521808 4.196690 2.733839 9.136843 3.756416 46 H 5.583595 6.871995 2.968319 9.612892 6.585091 47 H 6.623975 7.853688 3.464496 10.531340 7.699993 48 H 6.029570 6.830818 4.169385 11.308702 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754951 2.547338 1.559958 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762564 4.810562 3.914175 4.677905 18 C 6.681228 4.355769 4.268529 3.669722 4.344238 19 C 10.415471 8.933340 8.936725 8.922449 9.254783 20 C 7.408737 5.334206 5.287054 4.936521 5.475389 21 C 8.397878 6.367184 6.524122 6.143332 6.765171 22 C 9.284897 7.447064 7.593966 7.342798 7.879510 23 C 9.286120 7.636783 7.628237 7.536891 7.918291 24 C 8.403488 6.804573 6.607662 6.599927 6.859358 25 C 7.418941 5.607434 5.350688 5.237021 5.548718 26 C 3.205144 2.506589 1.523980 2.531173 3.006433 27 C 3.593376 3.568862 2.536984 3.623738 3.675331 28 C 4.221546 4.698874 3.806982 4.768852 4.683665 29 C 4.521239 5.054501 4.348131 5.121317 5.137272 30 C 4.213674 4.367949 3.843130 4.414486 4.679719 31 C 3.557996 3.090514 2.553822 3.112267 3.643416 32 H 3.132516 4.460998 5.181547 6.618920 7.568534 33 H 1.081515 2.856767 3.538039 4.810388 5.840137 34 H 4.350116 2.645665 1.931016 2.509191 3.071341 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868511 4.950108 5.679093 37 H 8.633182 6.514447 6.807175 6.304189 7.042461 38 H 10.123779 8.306759 8.554067 8.274224 8.860576 39 H 8.658496 7.269053 6.956814 7.080165 7.202024 40 H 6.865639 5.126988 4.638783 4.612715 4.771585 41 H 3.907228 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099527 5.431069 6.173096 6.106331 43 H 4.866550 5.044453 4.688200 5.085143 5.396909 44 H 2.735791 1.091203 2.188983 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001800 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939389 3.765114 2.454975 2.421166 25 C 4.155724 3.758905 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319304 6.777346 27 C 4.886683 7.252466 6.585222 10.595945 7.417491 28 C 6.136733 8.537700 7.935275 11.943184 8.798842 29 C 6.574812 8.974355 8.560527 12.967551 9.573612 30 C 5.854532 8.179453 7.946960 12.750067 9.092421 31 C 4.506645 6.814091 6.585689 11.490374 7.752081 32 H 6.803346 8.041422 7.146009 9.020344 7.254909 33 H 5.688019 7.593444 7.199360 11.312006 8.078401 34 H 2.488813 4.244439 3.228608 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185304 5.879639 4.636446 2.673582 3.405819 40 H 3.776329 4.027456 2.685803 4.597539 2.150717 41 H 4.924846 7.180331 6.336996 9.863350 6.983874 42 H 7.639943 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720217 8.631104 13.624527 9.850644 44 H 3.342810 5.069556 4.941392 9.816853 6.063081 45 H 2.571805 3.923449 3.505986 8.053128 4.429665 46 H 2.756897 4.791138 4.174007 8.553720 5.068476 47 H 2.695052 4.494721 4.395790 9.426837 5.581152 48 H 3.437681 5.711741 5.399115 10.229165 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038157 9.086509 9.048282 7.955104 6.740176 27 C 8.738876 9.656878 9.422244 8.215529 7.123203 28 C 10.120788 11.042757 10.790439 9.565368 8.493532 29 C 10.854712 11.875760 11.752163 10.585383 9.433407 30 C 10.305478 11.423925 11.461631 10.391000 9.153365 31 C 8.942547 10.082154 10.175549 9.153890 7.886946 32 H 8.055099 8.510744 8.220190 7.432467 6.915416 33 H 9.090197 10.064935 10.129817 9.235364 8.168667 34 H 5.154725 6.041336 5.872639 4.756458 3.573448 35 H 6.798241 8.069774 8.394586 7.545732 6.169672 36 H 2.924836 4.245394 5.261211 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761528 7.499740 6.508674 42 H 11.934005 12.945449 12.795725 11.609568 10.477824 43 H 11.013542 12.184045 12.307444 11.285932 10.016275 44 H 7.009717 8.170502 8.489848 7.732958 6.498083 45 H 5.365014 6.456320 6.741773 6.029310 4.846832 46 H 6.425266 7.410929 7.280207 6.125154 4.893767 47 H 6.780491 7.934159 8.075853 7.110712 5.798460 48 H 7.825602 8.926435 8.915813 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532932 5.462889 6.244189 7.014371 7.069416 33 H 3.045284 3.540241 3.908263 3.884767 3.429498 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066064 36 H 7.287360 8.326459 9.605254 10.008538 9.167165 37 H 8.326587 9.166109 10.530094 11.147940 10.474985 38 H 10.060462 10.675845 12.061965 12.863581 12.365135 39 H 8.191648 8.269830 9.571518 10.685951 10.631859 40 H 5.930659 6.197875 7.548664 8.540466 8.353500 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990769 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347397 3.694103 4.800144 5.516438 5.289831 47 H 4.007579 4.730946 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375638 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967822 4.926362 0.000000 35 H 2.796749 7.125198 4.719859 3.514824 0.000000 36 H 7.805888 8.862631 8.517786 5.285145 5.201969 37 H 9.093471 8.520064 9.255168 5.683766 6.805537 38 H 11.009747 9.279346 10.905191 7.065391 8.938868 39 H 9.467431 7.467807 9.521387 5.037086 8.088461 40 H 7.143381 6.521164 7.581832 2.782683 5.628300 41 H 3.371846 5.124626 4.129539 3.185817 4.516368 42 H 3.388286 7.772673 4.646781 6.937084 6.028553 43 H 2.134558 7.862610 3.941956 6.556737 4.534209 44 H 2.799891 5.165124 2.693940 3.631325 2.579786 45 H 4.099204 4.604734 3.798465 2.526323 3.094643 46 H 4.288394 7.320202 6.177638 2.623583 3.062939 47 H 4.441999 8.546109 6.759284 3.893381 2.514762 48 H 3.111582 7.776571 5.647254 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709092 2.464152 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753782 4.298222 4.959740 2.479162 0.000000 41 H 8.257104 8.866399 10.171775 7.449322 5.535827 42 H 11.070750 12.231024 13.937616 11.671121 9.565555 43 H 9.656047 11.097353 13.092045 11.581039 9.260706 44 H 5.955555 7.009230 8.973116 8.261353 6.070386 45 H 4.829145 5.474895 7.277773 6.601031 4.538376 46 H 5.804344 6.860901 8.438127 6.353285 4.009175 47 H 5.388506 6.968771 8.867419 7.527483 5.133036 48 H 6.710705 8.105404 9.918131 8.070738 5.680614 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506963 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479424 6.126627 4.755404 4.377774 47 H 4.895917 6.910539 6.020040 4.915169 4.848636 48 H 3.518308 5.183452 4.621829 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904476111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000050 -0.000008 0.000003 Rot= 1.000000 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3473. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3123 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3473. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000002867 -0.000001197 2 9 -0.000001032 -0.000001320 -0.000000279 3 9 0.000001042 0.000002868 0.000000878 4 8 0.000000333 0.000000894 0.000000282 5 7 -0.000002029 0.000000717 0.000000740 6 7 -0.000002084 0.000001578 0.000001289 7 7 -0.000002925 0.000002111 0.000001616 8 7 0.000000532 -0.000000997 -0.000000768 9 7 0.000001225 0.000001230 0.000000091 10 6 -0.000002539 0.000002172 0.000001722 11 6 -0.000002511 0.000001197 0.000001115 12 6 -0.000001473 -0.000000284 0.000000298 13 6 -0.000000021 0.000000027 -0.000000127 14 6 0.000000443 -0.000001232 -0.000000576 15 6 0.000001889 -0.000000858 -0.000000899 16 6 0.000000412 -0.000001402 -0.000000795 17 6 0.000000149 -0.000002534 -0.000001075 18 6 0.000000455 -0.000001537 -0.000000574 19 6 0.000001453 0.000000649 0.000000303 20 6 0.000000705 -0.000000946 -0.000000564 21 6 0.000000219 -0.000001408 -0.000000680 22 6 0.000000140 -0.000000824 -0.000000405 23 6 0.000000845 0.000000264 -0.000000274 24 6 0.000001449 0.000000770 -0.000000273 25 6 0.000001073 0.000000261 -0.000000274 26 6 0.000000026 0.000000396 0.000000135 27 6 0.000000315 0.000001550 0.000000583 28 6 0.000000573 0.000001782 0.000000652 29 6 0.000000057 0.000001155 0.000000431 30 6 -0.000000536 0.000000101 0.000000166 31 6 -0.000000257 -0.000000420 0.000000137 32 1 -0.000002808 0.000002949 0.000001998 33 1 -0.000002541 0.000000735 0.000001050 34 1 0.000000546 0.000000549 0.000000077 35 1 0.000000137 -0.000001783 -0.000000729 36 1 0.000000030 -0.000003256 -0.000001349 37 1 -0.000000274 -0.000002282 -0.000000854 38 1 0.000000061 -0.000001314 -0.000000523 39 1 0.000001874 0.000001565 0.000000148 40 1 0.000001546 0.000000601 -0.000000169 41 1 0.000000862 0.000002034 0.000000568 42 1 0.000000108 0.000001484 0.000000545 43 1 -0.000000834 -0.000000470 -0.000000001 44 1 -0.000001775 -0.000000899 0.000000168 45 1 -0.000001449 -0.000000553 0.000000158 46 1 0.000002213 -0.000000197 -0.000000720 47 1 0.000002273 -0.000001628 -0.000001298 48 1 0.000001931 -0.000000626 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000082 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 27 98 DE= 4.05D-11 DEPred=-1.12D-11 R=-3.60D+00 Trust test=-3.60D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00270 0.00354 0.00445 0.00656 Eigenvalues --- 0.00757 0.00979 0.01028 0.01405 0.01654 Eigenvalues --- 0.01793 0.01843 0.01957 0.02050 0.02103 Eigenvalues --- 0.02149 0.02154 0.02183 0.02198 0.02202 Eigenvalues --- 0.02210 0.02216 0.02225 0.02235 0.02248 Eigenvalues --- 0.02264 0.02269 0.02274 0.02316 0.02416 Eigenvalues --- 0.02493 0.03071 0.03369 0.03894 0.04573 Eigenvalues --- 0.04978 0.05026 0.05311 0.05502 0.05581 Eigenvalues --- 0.05664 0.05926 0.06760 0.07047 0.07686 Eigenvalues --- 0.07756 0.08523 0.08771 0.09445 0.12774 Eigenvalues --- 0.14448 0.15575 0.15690 0.15959 0.15977 Eigenvalues --- 0.15984 0.15992 0.15997 0.16001 0.16008 Eigenvalues --- 0.16019 0.16060 0.16260 0.17414 0.18165 Eigenvalues --- 0.19117 0.20154 0.21616 0.22002 0.22066 Eigenvalues --- 0.22625 0.22959 0.23126 0.23663 0.23975 Eigenvalues --- 0.24369 0.24624 0.24783 0.24871 0.24953 Eigenvalues --- 0.25091 0.25286 0.25915 0.26844 0.27145 Eigenvalues --- 0.28099 0.29483 0.30369 0.30648 0.30966 Eigenvalues --- 0.33395 0.33943 0.34489 0.34563 0.34625 Eigenvalues --- 0.34695 0.34728 0.34957 0.35387 0.35491 Eigenvalues --- 0.35510 0.35528 0.35548 0.35605 0.35614 Eigenvalues --- 0.35694 0.36000 0.36253 0.36643 0.37745 Eigenvalues --- 0.39084 0.39571 0.39922 0.42137 0.42540 Eigenvalues --- 0.43094 0.44184 0.45734 0.45843 0.46215 Eigenvalues --- 0.46940 0.46985 0.47232 0.47541 0.47624 Eigenvalues --- 0.48097 0.49655 0.50014 0.51498 0.52447 Eigenvalues --- 0.52883 0.53548 0.54270 0.56214 0.59965 Eigenvalues --- 0.64790 0.68346 1.30072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.46047815D-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= 1.67603155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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-0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.269404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963010 7.947860 6.665244 2 9 0 -2.011089 10.803283 2.889610 3 9 0 2.350935 9.528679 -0.056990 4 8 0 1.107016 8.410712 4.442778 5 7 0 1.133987 11.171133 5.057317 6 7 0 2.182973 10.901990 5.860205 7 7 0 2.700888 12.556642 4.412171 8 7 0 -0.483137 7.355953 6.490742 9 7 0 3.712754 4.224439 12.038962 10 6 0 3.095331 11.756958 5.438420 11 6 0 1.461341 12.153712 4.198990 12 6 0 -0.086786 10.393105 5.138049 13 6 0 -0.044953 9.172887 4.182940 14 6 0 -1.330281 8.308143 4.366305 15 6 0 -1.303726 7.079559 3.447151 16 6 0 -1.463337 7.861032 5.798937 17 6 0 -2.194659 7.256170 8.036041 18 6 0 -0.876015 7.013170 7.769766 19 6 0 2.938080 4.697800 11.320195 20 6 0 0.107447 6.424296 8.696811 21 6 0 -0.143015 6.371696 10.074294 22 6 0 0.779585 5.803380 10.938317 23 6 0 1.975740 5.285375 10.427477 24 6 0 2.242376 5.339985 9.055135 25 6 0 1.310134 5.907392 8.199180 26 6 0 0.061343 9.664369 2.744310 27 6 0 1.175572 9.352826 1.966134 28 6 0 1.266264 9.841958 0.672077 29 6 0 0.287213 10.640505 0.103479 30 6 0 -0.829296 10.957339 0.870815 31 6 0 -0.919828 10.467431 2.162853 32 1 0 4.075937 11.809908 5.889654 33 1 0 0.773218 12.537879 3.458331 34 1 0 0.973108 7.974703 5.303982 35 1 0 -2.195470 8.928505 4.118931 36 1 0 -2.751158 7.051772 8.938636 37 1 0 -1.057109 6.792174 10.479414 38 1 0 0.584357 5.765796 12.003941 39 1 0 3.171336 4.937241 8.667592 40 1 0 1.505762 5.947163 7.133917 41 1 0 1.965755 8.735910 2.374025 42 1 0 0.400654 11.001976 -0.911406 43 1 0 -1.628464 11.578184 0.483447 44 1 0 -0.935174 11.038192 4.903907 45 1 0 -0.171152 10.053159 6.171760 46 1 0 -0.415880 6.478991 3.655743 47 1 0 -2.191666 6.465495 3.611397 48 1 0 -1.283259 7.386180 2.398975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828561 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660332 4.226028 4.800532 0.000000 5 N 5.455300 3.837417 5.507700 2.828129 0.000000 6 N 5.987997 5.140460 6.076791 3.061576 1.348124 7 N 7.641789 5.253112 5.409661 4.441858 2.188842 8 N 2.555499 5.214103 7.458250 2.799153 4.384678 9 N 9.343796 12.639390 13.277860 9.056309 10.180862 10 C 7.260703 5.786316 5.976529 4.017718 2.082138 11 C 6.583804 3.949165 5.078932 3.767629 1.345119 12 C 4.072372 2.987753 5.803288 2.416288 1.449873 13 C 4.022135 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978229 5.882738 2.440653 3.840159 15 C 3.723344 3.831101 5.624388 2.928296 5.027530 16 C 1.734083 4.173854 7.184817 2.957707 4.272337 17 C 1.716941 6.253116 9.556353 5.014536 5.939665 18 C 2.539520 6.282457 8.831710 4.117570 5.355945 19 C 8.188671 11.525882 12.374267 8.027289 9.185991 20 C 3.984498 7.575441 9.555076 4.800186 6.068951 21 C 4.696626 8.645713 10.900883 6.118344 7.059418 22 C 6.071653 9.877680 11.715108 7.006954 7.970228 23 C 6.755330 10.156847 11.316822 6.807277 8.011823 24 C 6.293539 9.271099 10.029345 5.656167 7.156351 25 C 4.977573 7.949327 9.075314 4.518674 6.132642 26 C 5.240881 2.369221 3.620487 2.355820 2.961571 27 C 6.417431 3.620973 2.346366 2.650669 3.586556 28 C 7.575778 4.072179 1.343947 4.036337 4.584161 29 C 7.801989 3.615414 2.349650 4.947077 5.053623 30 C 6.869141 2.344334 3.607736 4.795158 4.628930 31 C 5.549266 1.353449 4.062862 3.679165 3.618186 32 H 8.066209 6.860426 6.598653 4.739460 3.123442 33 H 6.731416 3.329359 4.888963 4.256063 2.134222 34 H 4.164947 4.768174 5.749197 0.974528 3.209967 35 H 2.834517 2.249449 6.202284 3.358483 4.122528 36 H 2.452788 7.156273 10.634270 6.078236 6.864992 37 H 4.417688 8.637372 11.406974 6.613930 7.305842 38 H 6.771035 10.732364 12.757200 8.027449 8.819033 39 H 7.120635 9.728980 9.893063 5.845979 7.486407 40 H 4.918574 7.346039 8.077792 3.670190 5.633858 41 H 6.582424 4.511668 2.585862 2.263388 3.717823 42 H 8.834449 4.505964 2.589252 5.990066 6.015982 43 H 7.292110 2.556657 4.508675 5.761253 5.358835 44 H 4.094457 2.295685 6.139027 3.359589 2.079095 45 H 3.531328 3.836738 6.740425 2.705684 2.048228 46 H 4.207438 4.672381 5.544389 2.582669 5.136408 47 H 3.481143 4.401135 6.593587 3.918720 5.940848 48 H 4.619317 3.528038 4.881540 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481083 6.442487 0.000000 9 N 9.225343 11.340962 7.628540 0.000000 10 C 1.319571 1.359510 5.769025 10.034300 0.000000 11 C 2.201634 1.320710 5.661414 11.375736 2.088905 12 C 2.435626 3.602626 3.348308 10.005575 3.475080 13 C 3.281260 4.363713 2.969714 10.016215 4.256176 14 C 4.615488 5.856806 2.477408 10.048806 5.712249 15 C 5.708842 6.853221 3.164365 10.350651 6.722716 16 C 4.748343 6.427492 1.301726 8.885642 6.007467 17 C 6.098355 8.074269 2.308076 7.753211 7.415438 18 C 5.303466 7.402551 1.381215 6.860019 6.611375 19 C 8.299015 10.466062 6.487999 1.157935 9.189761 20 C 5.692442 7.917686 2.466479 5.385868 6.926893 21 C 6.610018 8.854433 3.731795 4.830899 7.808921 22 C 7.331613 9.585850 4.877076 3.508269 8.429509 23 C 7.242188 9.464728 5.082446 2.596090 8.247760 24 C 6.414593 8.593456 4.250724 3.508515 7.415233 25 C 5.583786 7.777413 2.869305 4.832063 6.710152 26 C 3.967596 4.256078 4.434072 11.371728 4.565330 27 C 4.310284 4.309771 5.216406 11.584450 4.639191 28 C 5.374076 4.839004 6.564867 12.913090 5.452590 29 C 6.066479 5.297380 7.223493 13.976980 6.131361 30 C 5.828451 5.249874 6.683815 13.809043 6.074958 31 C 4.846300 4.746980 5.348141 12.568742 5.339824 32 H 2.099642 2.152052 6.401889 9.771654 1.080743 33 H 3.229944 2.150831 6.134028 12.303714 3.150048 34 H 3.215924 4.977421 1.977853 8.181081 4.339050 35 H 5.108566 6.101123 3.321218 10.943593 6.142782 36 H 6.974709 8.973142 3.350915 7.706360 8.280803 37 H 6.980388 9.174044 4.069005 5.637113 8.203868 38 H 8.165878 10.403378 5.836395 3.487675 9.236074 39 H 6.666072 8.739863 4.893263 3.488173 7.545983 40 H 5.160550 7.247168 2.520731 5.647836 6.257408 41 H 4.110053 4.392318 4.984848 10.808162 4.448954 42 H 7.002954 6.004043 8.298576 14.987229 6.939134 43 H 6.625240 5.927524 7.431460 14.701567 6.848208 44 H 3.264337 3.970950 4.035005 10.905937 4.128837 45 H 2.521802 4.196689 2.733863 9.136890 3.756412 46 H 5.583601 6.871991 2.968299 9.612854 6.585094 47 H 6.623978 7.853687 3.464478 10.531303 7.699995 48 H 6.029576 6.830817 4.169372 11.308673 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827339 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956867 2.518774 1.506667 2.483359 17 C 7.216316 4.762547 4.810554 3.914174 4.677913 18 C 6.681230 4.355775 4.268531 3.669721 4.344231 19 C 10.415514 8.933378 8.936738 8.922448 9.254757 20 C 7.408754 5.334225 5.287060 4.936519 5.475373 21 C 8.397908 6.367213 6.524135 6.143335 6.765157 22 C 9.284935 7.447098 7.593981 7.342799 7.879491 23 C 9.286156 7.636816 7.628249 7.536890 7.918266 24 C 8.403512 6.804599 6.607669 6.599921 6.859332 25 C 7.418955 5.607453 5.350691 5.237015 5.548695 26 C 3.205139 2.506589 1.523979 2.531173 3.006434 27 C 3.593365 3.568862 2.536984 3.623739 3.675333 28 C 4.221537 4.698874 3.806981 4.768853 4.683666 29 C 4.521237 5.054501 4.348131 5.121317 5.137272 30 C 4.213678 4.367949 3.843129 4.414485 4.679719 31 C 3.558000 3.090514 2.553821 3.112266 3.643416 32 H 3.132516 4.460998 5.181553 6.618923 7.568540 33 H 1.081515 2.856767 3.538027 4.810384 5.840127 34 H 4.350114 2.645671 1.931017 2.509188 3.071331 35 H 4.876540 2.762283 2.165304 1.092975 2.159884 36 H 8.138745 5.719077 5.868501 4.950107 5.679105 37 H 8.633215 6.514477 6.807190 6.304196 7.042453 38 H 10.123824 8.306798 8.554084 8.274228 8.860558 39 H 8.658518 7.269077 6.956818 7.080156 7.201994 40 H 6.865640 5.126997 4.638779 4.612705 4.771560 41 H 3.907211 3.820870 2.739721 3.875051 3.818979 42 H 5.344876 6.099527 5.431068 6.173096 6.106332 43 H 4.866558 5.044453 4.688199 5.085142 5.396909 44 H 2.735795 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001794 4.198311 2.769945 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169613 1.092012 48 H 5.788112 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024238 2.501925 3.721202 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539928 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758707 10.319314 6.777350 27 C 4.886683 7.252461 6.585221 10.595950 7.417492 28 C 6.136732 8.537696 7.935274 11.943188 8.798842 29 C 6.574811 8.974350 8.560526 12.967558 9.573614 30 C 5.854530 8.179446 7.946960 12.750079 9.092425 31 C 4.506643 6.814084 6.585690 11.490388 7.752087 32 H 6.803339 8.041386 7.146002 9.020398 7.254921 33 H 5.688015 7.593430 7.199365 11.312046 8.078418 34 H 2.488809 4.244431 3.228606 7.126993 3.829416 35 H 2.120834 4.259161 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734846 2.724671 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879643 4.636446 2.673582 3.405819 40 H 3.776323 4.027462 2.685803 4.597540 2.150716 41 H 4.924846 7.180328 6.336995 9.863352 6.983874 42 H 7.639941 10.041092 9.638631 13.992614 10.647017 43 H 6.488368 8.720210 8.631105 13.624541 9.850650 44 H 3.342811 5.069542 4.941401 9.816895 6.063103 45 H 2.571801 3.923426 3.505993 8.053172 4.429690 46 H 2.756897 4.791145 4.173997 8.553684 5.068454 47 H 2.695054 4.494736 4.395783 9.426803 5.581133 48 H 3.437681 5.711748 5.399108 10.229138 6.520891 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038167 9.086521 9.048291 7.955106 6.740176 27 C 8.738882 9.656885 9.422247 8.215527 7.123200 28 C 10.120794 11.042764 10.790442 9.565365 8.493527 29 C 10.854722 11.875770 11.752169 10.585382 9.433403 30 C 10.305491 11.423939 11.461640 10.391002 9.153363 31 C 8.942560 10.082169 10.175560 9.153894 7.886947 32 H 8.055118 8.510776 8.220231 7.432504 6.915437 33 H 9.090229 10.064974 10.129851 9.235384 8.168677 34 H 5.154730 6.041343 5.872645 4.756462 3.573448 35 H 6.798249 8.069781 8.394590 7.545731 6.169669 36 H 2.924830 4.245391 5.261214 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129831 8.761528 7.499736 6.508670 42 H 11.934014 12.945459 12.795729 11.609566 10.477820 43 H 11.013556 12.184061 12.307455 11.285936 10.016275 44 H 7.009750 8.170541 8.489885 7.732986 6.498103 45 H 5.365048 6.456360 6.741813 6.029343 4.846857 46 H 6.425244 7.410901 7.280175 6.125119 4.893737 47 H 6.780472 7.934133 8.075822 7.110680 5.798433 48 H 7.825590 8.926417 8.915789 7.805221 6.523410 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532947 5.462909 6.244213 7.014396 7.069437 33 H 3.045267 3.540212 3.908234 3.884747 3.429490 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022252 4.969789 5.021804 4.066062 36 H 7.287352 8.326454 9.605249 10.008531 9.167156 37 H 8.326601 9.166119 10.530105 11.147954 10.475003 38 H 10.060477 10.675855 12.061975 12.863595 12.365154 39 H 8.191647 8.269825 9.571511 10.685945 10.631857 40 H 5.930651 6.197866 7.548653 8.540455 8.353491 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347400 3.694107 4.800148 5.516441 5.289833 47 H 4.007579 4.730947 5.656623 5.990078 5.435394 48 H 2.667837 3.178191 3.938666 4.280925 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971771 4.165241 0.000000 34 H 4.434365 4.967832 4.926354 0.000000 35 H 2.796748 7.125202 4.719861 3.514822 0.000000 36 H 7.805878 8.862583 8.517766 5.285137 5.201967 37 H 9.093490 8.520078 9.255206 5.683772 6.805551 38 H 11.009767 9.279382 10.905239 7.065399 8.938878 39 H 9.467432 7.467851 9.521401 5.037088 8.088456 40 H 7.143374 6.521179 7.581827 2.782679 5.628291 41 H 3.371846 5.124645 4.129508 3.185817 4.516369 42 H 3.388286 7.772701 4.646762 6.937084 6.028552 43 H 2.134559 7.862631 3.941957 6.556737 4.534208 44 H 2.799890 5.165122 2.693948 3.631331 2.579790 45 H 4.099203 4.604728 3.798469 2.526331 3.094643 46 H 4.288396 7.320209 6.177625 2.623572 3.062939 47 H 4.441998 8.546114 6.759276 3.893372 2.514761 48 H 3.111582 7.776580 5.647241 3.725133 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304602 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753792 4.298221 4.959740 2.479161 0.000000 41 H 8.257100 8.866406 10.171781 7.449315 5.535817 42 H 11.070743 12.231038 13.937630 11.671114 9.565543 43 H 9.656037 11.097373 13.092067 11.581038 9.260697 44 H 5.955533 7.009267 8.973161 8.261378 6.070395 45 H 4.829115 5.474928 7.277817 6.601063 4.538391 46 H 5.804356 6.860885 8.438100 6.353247 4.009145 47 H 5.388527 6.968758 8.867394 7.527447 5.133009 48 H 6.710716 8.105398 9.918115 8.070705 5.680588 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522594 6.479427 6.126629 4.755406 4.377774 47 H 4.895919 6.910538 6.020038 4.915172 4.848635 48 H 3.518308 5.183452 4.621830 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901891370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000055 0.000011 -0.000006 Rot= 1.000000 -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000002940 -0.000001214 2 9 -0.000001010 -0.000001293 -0.000000271 3 9 0.000000979 0.000002861 0.000000924 4 8 0.000000500 0.000000860 0.000000181 5 7 -0.000002176 0.000000766 0.000000914 6 7 -0.000002003 0.000001387 0.000001202 7 7 -0.000002955 0.000002177 0.000001796 8 7 0.000000655 -0.000000825 -0.000000422 9 7 0.000001301 0.000001269 0.000000170 10 6 -0.000002532 0.000002215 0.000001473 11 6 -0.000002485 0.000001109 0.000001150 12 6 -0.000001231 -0.000000223 0.000000240 13 6 -0.000000199 -0.000000148 0.000000176 14 6 0.000000632 -0.000000975 -0.000000614 15 6 0.000001728 -0.000000896 -0.000000865 16 6 0.000000447 -0.000001599 -0.000000681 17 6 0.000000190 -0.000002681 -0.000001126 18 6 0.000000467 -0.000001447 -0.000000838 19 6 0.000001126 0.000000776 -0.000000017 20 6 0.000000539 -0.000000892 -0.000000540 21 6 0.000000202 -0.000001394 -0.000000638 22 6 0.000000325 -0.000000839 -0.000000453 23 6 0.000001000 0.000000198 -0.000000154 24 6 0.000001328 0.000000773 -0.000000185 25 6 0.000001282 0.000000099 -0.000000265 26 6 0.000000014 0.000000377 0.000000164 27 6 0.000000575 0.000001391 0.000000454 28 6 0.000000510 0.000001871 0.000000494 29 6 0.000000080 0.000001161 0.000000488 30 6 -0.000000394 0.000000074 0.000000175 31 6 -0.000000575 -0.000000170 -0.000000133 32 1 -0.000002788 0.000002902 0.000001984 33 1 -0.000002577 0.000000863 0.000001054 34 1 0.000000466 0.000000537 0.000000084 35 1 0.000000112 -0.000001733 -0.000000743 36 1 0.000000026 -0.000003290 -0.000001348 37 1 -0.000000263 -0.000002244 -0.000000832 38 1 0.000000048 -0.000001255 -0.000000512 39 1 0.000001848 0.000001565 0.000000135 40 1 0.000001533 0.000000564 -0.000000186 41 1 0.000000844 0.000001990 0.000000614 42 1 0.000000119 0.000001473 0.000000598 43 1 -0.000000814 -0.000000471 0.000000059 44 1 -0.000001885 -0.000000910 0.000000144 45 1 -0.000001510 -0.000000588 0.000000186 46 1 0.000002294 -0.000000200 -0.000000692 47 1 0.000002302 -0.000001612 -0.000001299 48 1 0.000001939 -0.000000633 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001241 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 0.000000041 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 27 99 DE= 1.86D-11 DEPred=-3.27D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00257 0.00299 0.00377 0.00587 Eigenvalues --- 0.00734 0.00951 0.01029 0.01425 0.01655 Eigenvalues --- 0.01765 0.01816 0.01946 0.02043 0.02103 Eigenvalues --- 0.02149 0.02153 0.02181 0.02198 0.02201 Eigenvalues --- 0.02210 0.02214 0.02224 0.02234 0.02248 Eigenvalues --- 0.02264 0.02270 0.02276 0.02316 0.02411 Eigenvalues --- 0.02494 0.02955 0.03225 0.03884 0.04563 Eigenvalues --- 0.04980 0.05024 0.05200 0.05439 0.05583 Eigenvalues --- 0.05664 0.05928 0.06757 0.06981 0.07550 Eigenvalues --- 0.07743 0.08503 0.08772 0.09422 0.12748 Eigenvalues --- 0.14254 0.15557 0.15650 0.15964 0.15974 Eigenvalues --- 0.15982 0.15991 0.15996 0.16000 0.16008 Eigenvalues --- 0.16018 0.16070 0.16238 0.17295 0.18097 Eigenvalues --- 0.19066 0.20131 0.21556 0.22008 0.22037 Eigenvalues --- 0.22683 0.22957 0.23139 0.23667 0.24022 Eigenvalues --- 0.24305 0.24621 0.24785 0.24867 0.24944 Eigenvalues --- 0.25085 0.25261 0.25908 0.26959 0.27117 Eigenvalues --- 0.28013 0.29479 0.30283 0.30613 0.30950 Eigenvalues --- 0.33392 0.33891 0.34441 0.34565 0.34603 Eigenvalues --- 0.34685 0.34727 0.34963 0.35386 0.35489 Eigenvalues --- 0.35508 0.35527 0.35548 0.35595 0.35608 Eigenvalues --- 0.35697 0.35999 0.36222 0.36679 0.37666 Eigenvalues --- 0.39153 0.39433 0.39882 0.42111 0.42539 Eigenvalues --- 0.43086 0.44184 0.45715 0.45835 0.46197 Eigenvalues --- 0.46872 0.46999 0.47202 0.47519 0.47737 Eigenvalues --- 0.48097 0.49618 0.49995 0.51021 0.52312 Eigenvalues --- 0.52874 0.53544 0.54274 0.56264 0.59973 Eigenvalues --- 0.64726 0.68416 1.30100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.09175070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71345 0.28655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -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 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.913944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947837 6.665236 2 9 0 -2.011086 10.803291 2.889615 3 9 0 2.350930 9.528675 -0.056992 4 8 0 1.107013 8.410706 4.442776 5 7 0 1.133993 11.171127 5.057319 6 7 0 2.182981 10.901977 5.860203 7 7 0 2.700898 12.556630 4.412172 8 7 0 -0.483138 7.355957 6.490742 9 7 0 3.712762 4.224466 12.038968 10 6 0 3.095341 11.756941 5.438417 11 6 0 1.461349 12.153705 4.198994 12 6 0 -0.086782 10.393102 5.138052 13 6 0 -0.044954 9.172885 4.182941 14 6 0 -1.330285 8.308146 4.366306 15 6 0 -1.303736 7.079564 3.447147 16 6 0 -1.463341 7.861029 5.798936 17 6 0 -2.194667 7.256147 8.036034 18 6 0 -0.876019 7.013164 7.769763 19 6 0 2.938086 4.697821 11.320200 20 6 0 0.107445 6.424296 8.696810 21 6 0 -0.143021 6.371691 10.074292 22 6 0 0.779581 5.803381 10.938316 23 6 0 1.975743 5.285389 10.427480 24 6 0 2.242384 5.340005 9.055138 25 6 0 1.310139 5.907405 8.199182 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175569 9.352823 1.966133 28 6 0 1.266261 9.841957 0.672077 29 6 0 0.287213 10.640509 0.103481 30 6 0 -0.829294 10.957346 0.870818 31 6 0 -0.919826 10.467437 2.162856 32 1 0 4.075950 11.809885 5.889648 33 1 0 0.773225 12.537879 3.458338 34 1 0 0.973106 7.974699 5.303980 35 1 0 -2.195472 8.928512 4.118935 36 1 0 -2.751167 7.051738 8.938624 37 1 0 -1.057120 6.792159 10.479410 38 1 0 0.584350 5.765793 12.003940 39 1 0 3.171350 4.937271 8.667599 40 1 0 1.505771 5.947180 7.133919 41 1 0 1.965750 8.735903 2.374022 42 1 0 0.400654 11.001982 -0.911403 43 1 0 -1.628460 11.578195 0.483453 44 1 0 -0.935168 11.038192 4.903912 45 1 0 -0.171149 10.053154 6.171762 46 1 0 -0.415891 6.478995 3.655734 47 1 0 -2.191677 6.465502 3.611395 48 1 0 -1.283273 7.386189 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455318 3.837417 5.507701 2.828129 0.000000 6 N 5.988016 5.140460 6.076789 3.061574 1.348124 7 N 7.641808 5.253111 5.409660 4.441857 2.188842 8 N 2.555499 5.214102 7.458249 2.799151 4.384670 9 N 9.343796 12.639384 13.277856 9.056305 10.180842 10 C 7.260722 5.786315 5.976525 4.017716 2.082138 11 C 6.583822 3.949164 5.078933 3.767629 1.345119 12 C 4.072389 2.987754 5.803288 2.416289 1.449873 13 C 4.022143 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723334 3.831100 5.624386 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957707 4.272339 17 C 1.716941 6.253124 9.556354 5.014539 5.939678 18 C 2.539520 6.282459 8.831709 4.117570 5.355945 19 C 8.188671 11.525877 12.374264 8.027285 9.185973 20 C 3.984498 7.575440 9.555074 4.800184 6.068945 21 C 4.696625 8.645712 10.900884 6.118345 7.059417 22 C 6.071652 9.877678 11.715108 7.006954 7.970221 23 C 6.755330 10.156843 11.316819 6.807274 8.011808 24 C 6.293539 9.271094 10.029340 5.656161 7.156330 25 C 4.977573 7.949323 9.075310 4.518668 6.132625 26 C 5.240887 2.369221 3.620487 2.355820 2.961572 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584162 29 C 7.801994 3.615414 2.349650 4.947077 5.053623 30 C 6.869148 2.344334 3.607736 4.795158 4.628930 31 C 5.549274 1.353449 4.062862 3.679165 3.618186 32 H 8.066228 6.860425 6.598647 4.739456 3.123442 33 H 6.731434 3.329359 4.888968 4.256065 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209965 35 H 2.834519 2.249450 6.202285 3.358483 4.122527 36 H 2.452788 7.156283 10.634271 6.078240 6.865010 37 H 4.417688 8.637374 11.406976 6.613934 7.305847 38 H 6.771034 10.732363 12.757201 8.027450 8.819030 39 H 7.120635 9.728974 9.893056 5.845970 7.486380 40 H 4.918574 7.346034 8.077785 3.670180 5.633835 41 H 6.582425 4.511668 2.585862 2.263387 3.717824 42 H 8.834453 4.505964 2.589252 5.990066 6.015983 43 H 7.292118 2.556657 4.508675 5.761253 5.358834 44 H 4.094476 2.295685 6.139027 3.359589 2.079095 45 H 3.531348 3.836738 6.740425 2.705684 2.048228 46 H 4.207429 4.672379 5.544383 2.582669 5.136408 47 H 3.481124 4.401135 6.593585 3.918720 5.940849 48 H 4.619307 3.528035 4.881541 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481074 6.442480 0.000000 9 N 9.225319 11.340937 7.628540 0.000000 10 C 1.319571 1.359510 5.769017 10.034274 0.000000 11 C 2.201634 1.320710 5.661407 11.375715 2.088905 12 C 2.435626 3.602626 3.348301 10.005560 3.475080 13 C 3.281259 4.363712 2.969711 10.016209 4.256174 14 C 4.615487 5.856804 2.477409 10.048806 5.712248 15 C 5.708841 6.853220 3.164372 10.350663 6.722714 16 C 4.748345 6.427493 1.301726 8.885641 6.007469 17 C 6.098370 8.074283 2.308076 7.753211 7.415453 18 C 5.303467 7.402552 1.381215 6.860018 6.611376 19 C 8.298994 10.466040 6.487999 1.157935 9.189737 20 C 5.692435 7.917679 2.466478 5.385868 6.926886 21 C 6.610017 8.854431 3.731794 4.830899 7.808921 22 C 7.331606 9.585843 4.877076 3.508269 8.429502 23 C 7.242170 9.464710 5.082445 2.596090 8.247741 24 C 6.414567 8.593430 4.250724 3.508515 7.415205 25 C 5.583764 7.777393 2.869305 4.832063 6.710129 26 C 3.967595 4.256077 4.434070 11.371723 4.565328 27 C 4.310282 4.309769 5.216404 11.584446 4.639188 28 C 5.374074 4.839002 6.564866 12.913086 5.452586 29 C 6.066477 5.297378 7.223491 13.976975 6.131358 30 C 5.828449 5.249872 6.683814 13.809037 6.074955 31 C 4.846298 4.746978 5.348140 12.568736 5.339821 32 H 2.099642 2.152052 6.401880 9.771624 1.080743 33 H 3.229944 2.150831 6.134023 12.303695 3.150048 34 H 3.215919 4.977417 1.977851 8.181077 4.339044 35 H 5.108564 6.101121 3.321217 10.943591 6.142780 36 H 6.974728 8.973161 3.350915 7.706359 8.280823 37 H 6.980397 9.174051 4.069004 5.637113 8.203877 38 H 8.165875 10.403374 5.836395 3.487675 9.236072 39 H 6.666037 8.739829 4.893263 3.488173 7.545945 40 H 5.160521 7.247142 2.520732 5.647836 6.257378 41 H 4.110051 4.392317 4.984846 10.808158 4.448950 42 H 7.002952 6.004041 8.298575 14.987224 6.939130 43 H 6.625239 5.927521 7.431459 14.701561 6.848205 44 H 3.264338 3.970950 4.034999 10.905922 4.128838 45 H 2.521804 4.196689 2.733854 9.136874 3.756413 46 H 5.583600 6.871989 2.968309 9.612871 6.585091 47 H 6.623977 7.853686 3.464485 10.531317 7.699993 48 H 6.029577 6.830817 4.169378 11.308686 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547338 1.559959 0.000000 15 C 5.827339 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956869 2.518775 1.506667 2.483359 17 C 7.216329 4.762558 4.810558 3.914174 4.677908 18 C 6.681231 4.355775 4.268531 3.669722 4.344233 19 C 10.415495 8.933364 8.936733 8.922449 9.254768 20 C 7.408747 5.334220 5.287058 4.936520 5.475379 21 C 8.397906 6.367211 6.524134 6.143335 6.765161 22 C 9.284928 7.447092 7.593979 7.342800 7.879497 23 C 9.286141 7.636805 7.628244 7.536890 7.918276 24 C 8.403491 6.804584 6.607662 6.599922 6.859344 25 C 7.418937 5.607439 5.350685 5.237016 5.548706 26 C 3.205139 2.506589 1.523979 2.531173 3.006433 27 C 3.593366 3.568862 2.536984 3.623738 3.675331 28 C 4.221538 4.698874 3.806982 4.768852 4.683664 29 C 4.521237 5.054501 4.348131 5.121317 5.137270 30 C 4.213677 4.367949 3.843129 4.414485 4.679717 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181551 6.618921 7.568538 33 H 1.081515 2.856767 3.538029 4.810384 5.840128 34 H 4.350111 2.645669 1.931017 2.509189 3.071336 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138762 5.719092 5.868507 4.950108 5.679098 37 H 8.633220 6.514480 6.807192 6.304196 7.042453 38 H 10.123821 8.306794 8.554083 8.274228 8.860563 39 H 8.658490 7.269058 6.956809 7.080158 7.202009 40 H 6.865618 5.126980 4.638771 4.612706 4.771574 41 H 3.907213 3.820871 2.739721 3.875050 3.818978 42 H 5.344876 6.099528 5.431068 6.173096 6.106330 43 H 4.866557 5.044453 4.688199 5.085142 5.396907 44 H 2.735795 1.091203 2.188984 2.810389 4.234234 45 H 3.311975 1.091438 2.178579 2.765560 4.189095 46 H 6.001792 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319309 6.777349 27 C 4.886683 7.252463 6.585221 10.595946 7.417491 28 C 6.136732 8.537698 7.935274 11.943185 8.798841 29 C 6.574812 8.974353 8.560526 12.967554 9.573613 30 C 5.854531 8.179451 7.946961 12.750074 9.092424 31 C 4.506644 6.814089 6.585691 11.490383 7.752085 32 H 6.803340 8.041401 7.146003 9.020371 7.254913 33 H 5.688018 7.593442 7.199366 11.312029 8.078412 34 H 2.488810 4.244434 3.228606 7.126990 3.829414 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734846 2.724671 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879642 4.636446 2.673582 3.405819 40 H 3.776324 4.027461 2.685804 4.597540 2.150716 41 H 4.924845 7.180328 6.336994 9.863348 6.983872 42 H 7.639942 10.041095 9.638631 13.992609 10.647016 43 H 6.488370 8.720216 8.631106 13.624536 9.850648 44 H 3.342813 5.069555 4.941402 9.816881 6.063098 45 H 2.571803 3.923440 3.505994 8.053158 4.429684 46 H 2.756897 4.791141 4.174001 8.553700 5.068463 47 H 2.695052 4.494725 4.395784 9.426815 5.581139 48 H 3.437681 5.711743 5.399110 10.229150 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038167 9.086519 9.048287 7.955100 6.740171 27 C 8.738883 9.656884 9.422244 8.215521 7.123195 28 C 10.120794 11.042763 10.790439 9.565360 8.493523 29 C 10.854722 11.875769 11.752165 10.585377 9.433399 30 C 10.305490 11.423937 11.461636 10.390997 9.153359 31 C 8.942560 10.082167 10.175556 9.153889 7.886942 32 H 8.055118 8.510769 8.220209 7.432472 6.915412 33 H 9.090227 10.064967 10.129837 9.235366 8.168663 34 H 5.154731 6.041343 5.872642 4.756455 3.573442 35 H 6.798247 8.069779 8.394588 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129831 8.761525 7.499731 6.508664 42 H 11.934014 12.945458 12.795726 11.609561 10.477816 43 H 11.013556 12.184059 12.307451 11.285930 10.016271 44 H 7.009748 8.170535 8.489873 7.732972 6.498091 45 H 5.365045 6.456354 6.741800 6.029326 4.846842 46 H 6.425252 7.410912 7.280189 6.125136 4.893752 47 H 6.780475 7.934139 8.075833 7.110695 5.798446 48 H 7.825594 8.926424 8.915800 7.805234 6.523421 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532943 5.462905 6.244208 7.014392 7.069433 33 H 3.045269 3.540217 3.908239 3.884750 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287357 8.326456 9.605251 10.008535 9.167162 37 H 8.326603 9.166121 10.530107 11.147956 10.475005 38 H 10.060477 10.675856 12.061975 12.863595 12.365153 39 H 8.191639 8.269817 9.571503 10.685938 10.631850 40 H 5.930644 6.197858 7.548646 8.540449 8.353486 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347396 3.694102 4.800142 5.516435 5.289829 47 H 4.007578 4.730946 5.656622 5.990078 5.435394 48 H 2.667837 3.178192 3.938666 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375651 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967826 4.926353 0.000000 35 H 2.796750 7.125200 4.719861 3.514822 0.000000 36 H 7.805885 8.862604 8.517782 5.285140 5.201968 37 H 9.093491 8.520089 9.255210 5.683775 6.805548 38 H 11.009766 9.279380 10.905235 7.065399 8.938876 39 H 9.467424 7.467807 9.521377 5.037080 8.088456 40 H 7.143368 6.521145 7.581809 2.782668 5.628292 41 H 3.371846 5.124639 4.129512 3.185816 4.516369 42 H 3.388286 7.772696 4.646766 6.937084 6.028554 43 H 2.134559 7.862627 3.941957 6.556737 4.534210 44 H 2.799890 5.165122 2.693947 3.631329 2.579788 45 H 4.099204 4.604730 3.798469 2.526329 3.094641 46 H 4.288392 7.320205 6.177624 2.623578 3.062939 47 H 4.441998 8.546111 6.759277 3.893375 2.514762 48 H 3.111580 7.776579 5.647243 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257101 8.866408 10.171782 7.449307 5.535808 42 H 11.070747 12.231040 13.937630 11.671107 9.565538 43 H 9.656045 11.097375 13.092065 11.581031 9.260693 44 H 5.955549 7.009269 8.973156 8.261360 6.070380 45 H 4.829133 5.474931 7.277813 6.601042 4.538373 46 H 5.804350 6.860889 8.438109 6.353267 4.009163 47 H 5.388513 6.968756 8.867398 7.527466 5.133027 48 H 6.710709 8.105399 9.918120 8.070721 5.680602 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479422 6.126625 4.755405 4.377774 47 H 4.895918 6.910538 6.020038 4.915171 4.848635 48 H 3.518310 5.183450 4.621826 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902646311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000015 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 778. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000002902 -0.000001215 2 9 -0.000001001 -0.000001315 -0.000000270 3 9 0.000001032 0.000002872 0.000000886 4 8 0.000000424 0.000000854 0.000000247 5 7 -0.000002040 0.000000740 0.000000841 6 7 -0.000002015 0.000001387 0.000001162 7 7 -0.000002923 0.000002133 0.000001704 8 7 0.000000597 -0.000000936 -0.000000642 9 7 0.000001303 0.000001216 0.000000176 10 6 -0.000002600 0.000002270 0.000001639 11 6 -0.000002483 0.000001196 0.000001172 12 6 -0.000001403 -0.000000300 0.000000264 13 6 -0.000000113 -0.000000009 -0.000000008 14 6 0.000000529 -0.000001106 -0.000000573 15 6 0.000001828 -0.000000872 -0.000000867 16 6 0.000000371 -0.000001514 -0.000000776 17 6 0.000000112 -0.000002561 -0.000001102 18 6 0.000000421 -0.000001501 -0.000000697 19 6 0.000000986 0.000000904 -0.000000146 20 6 0.000000634 -0.000000908 -0.000000534 21 6 0.000000218 -0.000001406 -0.000000568 22 6 0.000000506 -0.000000902 -0.000000496 23 6 0.000001006 0.000000176 -0.000000121 24 6 0.000001353 0.000000691 0.000000041 25 6 0.000001262 0.000000129 -0.000000278 26 6 -0.000000012 0.000000398 0.000000137 27 6 0.000000454 0.000001483 0.000000494 28 6 0.000000533 0.000001806 0.000000630 29 6 0.000000065 0.000001171 0.000000440 30 6 -0.000000464 0.000000088 0.000000161 31 6 -0.000000417 -0.000000320 0.000000048 32 1 -0.000002802 0.000002927 0.000001984 33 1 -0.000002569 0.000000796 0.000001048 34 1 0.000000506 0.000000552 0.000000079 35 1 0.000000129 -0.000001758 -0.000000742 36 1 0.000000050 -0.000003256 -0.000001337 37 1 -0.000000268 -0.000002216 -0.000000852 38 1 0.000000053 -0.000001243 -0.000000557 39 1 0.000001802 0.000001558 0.000000128 40 1 0.000001509 0.000000562 -0.000000208 41 1 0.000000854 0.000002018 0.000000586 42 1 0.000000114 0.000001481 0.000000569 43 1 -0.000000824 -0.000000471 0.000000026 44 1 -0.000001838 -0.000000903 0.000000145 45 1 -0.000001470 -0.000000559 0.000000179 46 1 0.000002244 -0.000000201 -0.000000709 47 1 0.000002279 -0.000001623 -0.000001302 48 1 0.000001934 -0.000000627 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000054 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 27 100 DE= 1.36D-12 DEPred=-6.91D-12 R=-1.97D-01 Trust test=-1.97D-01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00241 0.00255 0.00358 0.00589 Eigenvalues --- 0.00734 0.00939 0.01069 0.01416 0.01651 Eigenvalues --- 0.01788 0.01824 0.01944 0.02037 0.02103 Eigenvalues --- 0.02149 0.02154 0.02183 0.02198 0.02201 Eigenvalues --- 0.02210 0.02212 0.02223 0.02234 0.02249 Eigenvalues --- 0.02264 0.02269 0.02273 0.02314 0.02412 Eigenvalues --- 0.02493 0.02986 0.03214 0.03879 0.04567 Eigenvalues --- 0.04934 0.05017 0.05185 0.05469 0.05582 Eigenvalues --- 0.05665 0.05932 0.06753 0.06978 0.07399 Eigenvalues --- 0.07717 0.08518 0.08762 0.09449 0.12739 Eigenvalues --- 0.14248 0.15570 0.15654 0.15960 0.15974 Eigenvalues --- 0.15981 0.15990 0.15995 0.16001 0.16008 Eigenvalues --- 0.16015 0.16057 0.16248 0.17269 0.18101 Eigenvalues --- 0.19051 0.20015 0.21666 0.21994 0.22019 Eigenvalues --- 0.22498 0.22954 0.23108 0.23665 0.23982 Eigenvalues --- 0.24342 0.24633 0.24775 0.24865 0.24927 Eigenvalues --- 0.25085 0.25268 0.25914 0.26893 0.27071 Eigenvalues --- 0.28009 0.29491 0.30400 0.30626 0.30960 Eigenvalues --- 0.33385 0.33901 0.34452 0.34562 0.34633 Eigenvalues --- 0.34685 0.34724 0.34946 0.35382 0.35489 Eigenvalues --- 0.35509 0.35525 0.35547 0.35602 0.35610 Eigenvalues --- 0.35695 0.36000 0.36249 0.36653 0.37484 Eigenvalues --- 0.39097 0.39484 0.39783 0.42099 0.42538 Eigenvalues --- 0.43097 0.44206 0.45681 0.45835 0.46207 Eigenvalues --- 0.46896 0.46943 0.47240 0.47511 0.47610 Eigenvalues --- 0.48094 0.49516 0.49942 0.51157 0.52334 Eigenvalues --- 0.52866 0.53543 0.54261 0.56244 0.59968 Eigenvalues --- 0.64730 0.68371 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.23777353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26657 0.73343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.680741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963014 7.947842 6.665235 2 9 0 -2.011087 10.803285 2.889615 3 9 0 2.350937 9.528688 -0.056989 4 8 0 1.107017 8.410706 4.442775 5 7 0 1.133986 11.171130 5.057319 6 7 0 2.182980 10.901981 5.860194 7 7 0 2.700878 12.556649 4.412173 8 7 0 -0.483136 7.355951 6.490740 9 7 0 3.712754 4.224454 12.038969 10 6 0 3.095332 11.756955 5.438410 11 6 0 1.461330 12.153718 4.198999 12 6 0 -0.086784 10.393098 5.138053 13 6 0 -0.044952 9.172883 4.182941 14 6 0 -1.330280 8.308140 4.366303 15 6 0 -1.303725 7.079557 3.447145 16 6 0 -1.463337 7.861025 5.798933 17 6 0 -2.194663 7.256154 8.036034 18 6 0 -0.876017 7.013163 7.769762 19 6 0 2.938080 4.697811 11.320201 20 6 0 0.107446 6.424293 8.696810 21 6 0 -0.143006 6.371721 10.074296 22 6 0 0.779594 5.803409 10.938321 23 6 0 1.975739 5.285381 10.427480 24 6 0 2.242365 5.339965 9.055135 25 6 0 1.310123 5.907368 8.199178 26 6 0 0.061344 9.664370 2.744311 27 6 0 1.175574 9.352829 1.966135 28 6 0 1.266266 9.841965 0.672080 29 6 0 0.287216 10.640515 0.103484 30 6 0 -0.829293 10.957347 0.870820 31 6 0 -0.919825 10.467435 2.162857 32 1 0 4.075943 11.809903 5.889635 33 1 0 0.773200 12.537892 3.458350 34 1 0 0.973111 7.974698 5.303979 35 1 0 -2.195469 8.928502 4.118930 36 1 0 -2.751162 7.051748 8.938626 37 1 0 -1.057092 6.792217 10.479416 38 1 0 0.584375 5.765845 12.003948 39 1 0 3.171318 4.937204 8.667592 40 1 0 1.505743 5.947119 7.133912 41 1 0 1.965756 8.735911 2.374024 42 1 0 0.400658 11.001990 -0.911400 43 1 0 -1.628460 11.578194 0.483455 44 1 0 -0.935175 11.038184 4.903916 45 1 0 -0.171147 10.053149 6.171763 46 1 0 -0.415880 6.478990 3.655737 47 1 0 -2.191666 6.465494 3.611390 48 1 0 -1.283258 7.386181 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828564 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455309 3.837412 5.507697 2.828132 0.000000 6 N 5.988012 5.140455 6.076775 3.061572 1.348124 7 N 7.641798 5.253102 5.409659 4.441866 2.188842 8 N 2.555499 5.214101 7.458251 2.799153 4.384675 9 N 9.343795 12.639385 13.277862 9.056309 10.180854 10 C 7.260717 5.786308 5.976513 4.017719 2.082138 11 C 6.583809 3.949156 5.078938 3.767639 1.345119 12 C 4.072378 2.987753 5.803288 2.416289 1.449873 13 C 4.022139 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840159 15 C 3.723340 3.831103 5.624389 2.928296 5.027530 16 C 1.734084 4.173854 7.184818 2.957708 4.272339 17 C 1.716941 6.253117 9.556355 5.014538 5.939671 18 C 2.539520 6.282455 8.831711 4.117571 5.355945 19 C 8.188670 11.525877 12.374269 8.027288 9.185984 20 C 3.984497 7.575438 9.555078 4.800186 6.068949 21 C 4.696626 8.645700 10.900877 6.118337 7.059398 22 C 6.071653 9.877668 11.715103 7.006947 7.970208 23 C 6.755329 10.156843 11.316824 6.807277 8.011818 24 C 6.293537 9.271103 10.029356 5.656175 7.156362 25 C 4.977571 7.949333 9.075325 4.518684 6.132658 26 C 5.240883 2.369221 3.620487 2.355820 2.961569 27 C 6.417432 3.620973 2.346366 2.650668 3.586554 28 C 7.575779 4.072179 1.343947 4.036336 4.584158 29 C 7.801991 3.615414 2.349650 4.947077 5.053618 30 C 6.869143 2.344334 3.607736 4.795158 4.628924 31 C 5.549268 1.353449 4.062862 3.679165 3.618182 32 H 8.066225 6.860418 6.598630 4.739458 3.123442 33 H 6.731416 3.329350 4.888985 4.256077 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209969 35 H 2.834518 2.249450 6.202284 3.358483 4.122526 36 H 2.452789 7.156276 10.634272 6.078239 6.865001 37 H 4.417690 8.637352 11.406961 6.613917 7.305808 38 H 6.771036 10.732347 12.757191 8.027438 8.819004 39 H 7.120632 9.728990 9.893081 5.845993 7.486430 40 H 4.918571 7.346053 8.077812 3.670213 5.633892 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834450 4.505964 2.589252 5.990066 6.015977 43 H 7.292112 2.556657 4.508675 5.761253 5.358828 44 H 4.094459 2.295685 6.139029 3.359589 2.079094 45 H 3.531339 3.836740 6.740424 2.705683 2.048229 46 H 4.207434 4.672383 5.544391 2.582668 5.136409 47 H 3.481135 4.401137 6.593588 3.918719 5.940849 48 H 4.619313 3.528040 4.881542 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442488 0.000000 9 N 9.225337 11.340961 7.628539 0.000000 10 C 1.319571 1.359510 5.769027 10.034299 0.000000 11 C 2.201634 1.320710 5.661413 11.375731 2.088905 12 C 2.435627 3.602626 3.348301 10.005563 3.475080 13 C 3.281256 4.363714 2.969712 10.016211 4.256174 14 C 4.615487 5.856806 2.477408 10.048805 5.712249 15 C 5.708839 6.853222 3.164369 10.350657 6.722714 16 C 4.748348 6.427495 1.301726 8.885641 6.007472 17 C 6.098369 8.074277 2.308077 7.753210 7.415451 18 C 5.303472 7.402555 1.381215 6.860018 6.611382 19 C 8.299011 10.466062 6.487998 1.157935 9.189761 20 C 5.692444 7.917689 2.466478 5.385867 6.926898 21 C 6.610002 8.854415 3.731792 4.830899 7.808907 22 C 7.331596 9.585833 4.877073 3.508269 8.429494 23 C 7.242185 9.464729 5.082445 2.596090 8.247762 24 C 6.414608 8.593478 4.250726 3.508515 7.415255 25 C 5.583806 7.777438 2.869308 4.832063 6.710177 26 C 3.967587 4.256075 4.434072 11.371726 4.565322 27 C 4.310271 4.309770 5.216406 11.584450 4.639180 28 C 5.374061 4.839000 6.564868 12.913091 5.452575 29 C 6.066465 5.297370 7.223493 13.976979 6.131345 30 C 5.828439 5.249862 6.683815 13.809040 6.074943 31 C 4.846291 4.746971 5.348140 12.568739 5.339813 32 H 2.099642 2.152052 6.401892 9.771656 1.080743 33 H 3.229944 2.150831 6.134027 12.303709 3.150048 34 H 3.215921 4.977427 1.977854 8.181080 4.339051 35 H 5.108565 6.101119 3.321218 10.943591 6.142780 36 H 6.974726 8.973152 3.350915 7.706357 8.280820 37 H 6.980361 9.174010 4.068999 5.637113 8.203840 38 H 8.165852 10.403348 5.836392 3.487674 9.236048 39 H 6.666098 8.739900 4.893267 3.488172 7.546018 40 H 5.160588 7.247214 2.520737 5.647836 6.257453 41 H 4.110040 4.392323 4.984849 10.808164 4.448945 42 H 7.002939 6.004032 8.298576 14.987229 6.939115 43 H 6.625229 5.927509 7.431459 14.701563 6.848193 44 H 3.264339 3.970948 4.034996 10.905922 4.128838 45 H 2.521806 4.196689 2.733855 9.136875 3.756415 46 H 5.583598 6.871996 2.968304 9.612863 6.585093 47 H 6.623977 7.853688 3.464483 10.531311 7.699994 48 H 6.029571 6.830817 4.169375 11.308679 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956866 2.518774 1.506667 2.483359 17 C 7.216319 4.762549 4.810555 3.914175 4.677912 18 C 6.681230 4.355771 4.268530 3.669721 4.344233 19 C 10.415510 8.933367 8.936735 8.922448 9.254762 20 C 7.408752 5.334218 5.287058 4.936520 5.475377 21 C 8.397886 6.367191 6.524124 6.143332 6.765163 22 C 9.284915 7.447077 7.593971 7.342797 7.879497 23 C 9.286153 7.636806 7.628246 7.536890 7.918272 24 C 8.403529 6.804602 6.607674 6.599924 6.859335 25 C 7.418974 5.607460 5.350699 5.237019 5.548697 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593372 3.568862 2.536984 3.623739 3.675333 28 C 4.221541 4.698874 3.806982 4.768853 4.683667 29 C 4.521236 5.054501 4.348131 5.121317 5.137274 30 C 4.213672 4.367949 3.843129 4.414486 4.679721 31 C 3.557995 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618922 7.568537 33 H 1.081515 2.856767 3.538035 4.810385 5.840133 34 H 4.350120 2.645670 1.931017 2.509189 3.071333 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138750 5.719081 5.868504 4.950108 5.679103 37 H 8.633179 6.514445 6.807172 6.304189 7.042458 38 H 10.123793 8.306770 8.554070 8.274224 8.860566 39 H 8.658548 7.269089 6.956829 7.080162 7.201997 40 H 6.865680 5.127019 4.638797 4.612712 4.771559 41 H 3.907222 3.820870 2.739721 3.875051 3.818979 42 H 5.344874 6.099527 5.431068 6.173096 6.106334 43 H 4.866549 5.044453 4.688199 5.085142 5.396911 44 H 2.735792 1.091203 2.188984 2.810387 4.234233 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001799 4.198311 2.769945 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758707 10.319312 6.777350 27 C 4.886683 7.252463 6.585222 10.595950 7.417493 28 C 6.136733 8.537698 7.935275 11.943189 8.798843 29 C 6.574812 8.974351 8.560526 12.967557 9.573614 30 C 5.854530 8.179447 7.946959 12.750076 9.092424 31 C 4.506643 6.814085 6.585689 11.490385 7.752085 32 H 6.803344 8.041403 7.146012 9.020401 7.254929 33 H 5.688015 7.593429 7.199362 11.312041 8.078414 34 H 2.488811 4.244434 3.228608 7.126992 3.829417 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734853 2.724670 4.588557 2.160833 38 H 6.861859 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027456 2.685803 4.597540 2.150716 41 H 4.924847 7.180330 6.336996 9.863353 6.983875 42 H 7.639942 10.041093 9.638631 13.992613 10.647017 43 H 6.488368 8.720211 8.631103 13.624537 9.850648 44 H 3.342806 5.069540 4.941393 9.816881 6.063092 45 H 2.571802 3.923431 3.505988 8.053158 4.429680 46 H 2.756897 4.791144 4.173999 8.553692 5.068459 47 H 2.695053 4.494733 4.395785 9.426810 5.581138 48 H 3.437681 5.711747 5.399110 10.229144 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086512 9.048289 7.955113 6.740184 27 C 8.738875 9.656878 9.422248 8.215536 7.123210 28 C 10.120786 11.042757 10.790442 9.565374 8.493538 29 C 10.854713 11.875762 11.752168 10.585390 9.433413 30 C 10.305480 11.423929 11.461638 10.391009 9.153371 31 C 8.942549 10.082159 10.175557 9.153900 7.886954 32 H 8.055107 8.510765 8.220236 7.432529 6.915466 33 H 9.090206 10.064952 10.129846 9.235399 8.168695 34 H 5.154724 6.041337 5.872644 4.756468 3.573458 35 H 6.798244 8.069777 8.394588 7.545733 6.169672 36 H 2.924835 4.245394 5.261211 5.280066 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129826 8.761530 7.499746 6.508680 42 H 11.934005 12.945451 12.795729 11.609574 10.477830 43 H 11.013545 12.184050 12.307452 11.285942 10.016282 44 H 7.009725 8.170517 8.489872 7.732986 6.498106 45 H 5.365023 6.456336 6.741799 6.029343 4.846862 46 H 6.425252 7.410910 7.280182 6.125124 4.893740 47 H 6.780483 7.934144 8.075829 7.110682 5.798433 48 H 7.825594 8.926423 8.915794 7.805225 6.523413 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462894 6.244193 7.014375 7.069420 33 H 3.045278 3.540232 3.908253 3.884758 3.429492 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066062 36 H 7.287354 8.326455 9.605250 10.008533 9.167158 37 H 8.326584 9.166105 10.530090 11.147938 10.474985 38 H 10.060463 10.675844 12.061963 12.863582 12.365139 39 H 8.191660 8.269841 9.571527 10.685960 10.631870 40 H 5.930670 6.197886 7.548672 8.540474 8.353508 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347401 3.694107 4.800149 5.516442 5.289835 47 H 4.007579 4.730948 5.656624 5.990081 5.435396 48 H 2.667839 3.178192 3.938668 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967833 4.926363 0.000000 35 H 2.796748 7.125200 4.719857 3.514823 0.000000 36 H 7.805880 8.862604 8.517765 5.285140 5.201968 37 H 9.093471 8.520053 9.255167 5.683760 6.805542 38 H 11.009751 9.279359 10.905206 7.065389 8.938872 39 H 9.467444 7.467890 9.521430 5.037100 8.088461 40 H 7.143390 6.521226 7.581864 2.782702 5.628298 41 H 3.371846 5.124630 4.129530 3.185816 4.516368 42 H 3.388286 7.772677 4.646773 6.937084 6.028552 43 H 2.134559 7.862613 3.941953 6.556737 4.534208 44 H 2.799892 5.165123 2.693943 3.631329 2.579787 45 H 4.099205 4.604732 3.798467 2.526328 3.094646 46 H 4.288397 7.320206 6.177635 2.623574 3.062939 47 H 4.442000 8.546112 6.759280 3.893374 2.514761 48 H 3.111584 7.776573 5.647250 3.725134 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304618 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753782 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866393 10.171771 7.449332 5.535838 42 H 11.070745 12.231022 13.937617 11.671130 9.565562 43 H 9.656039 11.097354 13.092050 11.581050 9.260713 44 H 5.955533 7.009230 8.973129 8.261386 6.070412 45 H 4.829122 5.474893 7.277786 6.601070 4.538411 46 H 5.804353 6.860893 8.438110 6.353250 4.009143 47 H 5.388522 6.968772 8.867408 7.527446 5.133001 48 H 6.710714 8.105402 9.918121 8.070710 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966880 4.506964 0.000000 45 H 4.552394 7.169271 6.066825 1.778052 0.000000 46 H 3.522594 6.479429 6.126631 4.755404 4.377773 47 H 4.895919 6.910541 6.020040 4.915169 4.848636 48 H 3.518308 5.183454 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901749261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3471 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2864 2410. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000002928 -0.000001210 2 9 -0.000001018 -0.000001300 -0.000000252 3 9 0.000000980 0.000002853 0.000000912 4 8 0.000000390 0.000000883 0.000000255 5 7 -0.000002035 0.000000667 0.000000882 6 7 -0.000002107 0.000001545 0.000001204 7 7 -0.000002874 0.000002126 0.000001639 8 7 0.000000542 -0.000000879 -0.000000475 9 7 0.000001264 0.000001278 0.000000123 10 6 -0.000002554 0.000002144 0.000001639 11 6 -0.000002550 0.000001185 0.000001172 12 6 -0.000001349 -0.000000193 0.000000281 13 6 -0.000000055 -0.000000048 0.000000035 14 6 0.000000540 -0.000001091 -0.000000641 15 6 0.000001836 -0.000000892 -0.000000884 16 6 0.000000550 -0.000001548 -0.000000669 17 6 0.000000231 -0.000002654 -0.000001100 18 6 0.000000522 -0.000001483 -0.000000843 19 6 0.000001332 0.000000664 0.000000199 20 6 0.000000621 -0.000000916 -0.000000566 21 6 0.000000193 -0.000001472 -0.000000706 22 6 0.000000156 -0.000000837 -0.000000417 23 6 0.000000943 0.000000239 -0.000000235 24 6 0.000001417 0.000000823 -0.000000253 25 6 0.000001134 0.000000271 -0.000000254 26 6 0.000000006 0.000000366 0.000000165 27 6 0.000000460 0.000001460 0.000000485 28 6 0.000000549 0.000001839 0.000000546 29 6 0.000000074 0.000001139 0.000000484 30 6 -0.000000443 0.000000098 0.000000160 31 6 -0.000000437 -0.000000273 -0.000000016 32 1 -0.000002784 0.000002924 0.000001983 33 1 -0.000002570 0.000000799 0.000001030 34 1 0.000000498 0.000000545 0.000000077 35 1 0.000000103 -0.000001734 -0.000000748 36 1 0.000000011 -0.000003273 -0.000001369 37 1 -0.000000283 -0.000002317 -0.000000846 38 1 0.000000042 -0.000001330 -0.000000515 39 1 0.000001891 0.000001609 0.000000154 40 1 0.000001560 0.000000610 -0.000000146 41 1 0.000000846 0.000002002 0.000000589 42 1 0.000000113 0.000001478 0.000000576 43 1 -0.000000816 -0.000000464 0.000000036 44 1 -0.000001833 -0.000000907 0.000000150 45 1 -0.000001474 -0.000000578 0.000000155 46 1 0.000002239 -0.000000191 -0.000000707 47 1 0.000002270 -0.000001628 -0.000001293 48 1 0.000001931 -0.000000613 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000101 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 27 101 DE= -1.86D-11 DEPred=-1.68D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00157 0.00238 0.00325 0.00545 0.00553 Eigenvalues --- 0.00743 0.00951 0.01052 0.01474 0.01653 Eigenvalues --- 0.01778 0.01817 0.01944 0.02044 0.02102 Eigenvalues --- 0.02144 0.02151 0.02173 0.02197 0.02200 Eigenvalues --- 0.02209 0.02210 0.02224 0.02234 0.02250 Eigenvalues --- 0.02265 0.02270 0.02284 0.02328 0.02404 Eigenvalues --- 0.02494 0.02946 0.03203 0.03873 0.04561 Eigenvalues --- 0.05019 0.05106 0.05185 0.05467 0.05586 Eigenvalues --- 0.05663 0.05958 0.06743 0.06998 0.07567 Eigenvalues --- 0.07794 0.08490 0.08795 0.09454 0.12759 Eigenvalues --- 0.14755 0.15550 0.15625 0.15966 0.15974 Eigenvalues --- 0.15980 0.15994 0.15998 0.16001 0.16010 Eigenvalues --- 0.16022 0.16061 0.16280 0.17382 0.18078 Eigenvalues --- 0.19085 0.20184 0.21543 0.21997 0.22076 Eigenvalues --- 0.22795 0.22939 0.23189 0.23625 0.24001 Eigenvalues --- 0.24143 0.24595 0.24774 0.24851 0.24927 Eigenvalues --- 0.25073 0.25292 0.25893 0.26942 0.27057 Eigenvalues --- 0.27948 0.29462 0.30335 0.30651 0.30915 Eigenvalues --- 0.33374 0.33852 0.34412 0.34557 0.34605 Eigenvalues --- 0.34670 0.34738 0.34945 0.35378 0.35489 Eigenvalues --- 0.35508 0.35541 0.35549 0.35575 0.35614 Eigenvalues --- 0.35687 0.35998 0.36198 0.36648 0.37794 Eigenvalues --- 0.39050 0.39535 0.39877 0.42148 0.42535 Eigenvalues --- 0.43130 0.44140 0.45770 0.45875 0.46186 Eigenvalues --- 0.46650 0.46934 0.47185 0.47497 0.47666 Eigenvalues --- 0.48125 0.49647 0.49970 0.50700 0.52443 Eigenvalues --- 0.52897 0.53570 0.54267 0.56270 0.60012 Eigenvalues --- 0.64774 0.68667 1.30098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.57670928D-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= 1.56532869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 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0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.662817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.947815 6.665232 2 9 0 -2.011087 10.803304 2.889615 3 9 0 2.350915 9.528654 -0.056998 4 8 0 1.107003 8.410705 4.442774 5 7 0 1.134006 11.171116 5.057325 6 7 0 2.182980 10.901960 5.860225 7 7 0 2.700942 12.556584 4.412176 8 7 0 -0.483142 7.355970 6.490745 9 7 0 3.712781 4.224505 12.038967 10 6 0 3.095360 11.756902 5.438437 11 6 0 1.461388 12.153677 4.198990 12 6 0 -0.086779 10.393107 5.138052 13 6 0 -0.044961 9.172889 4.182941 14 6 0 -1.330296 8.308157 4.366308 15 6 0 -1.303757 7.079578 3.447145 16 6 0 -1.463348 7.861034 5.798937 17 6 0 -2.194677 7.256125 8.036027 18 6 0 -0.876024 7.013161 7.769761 19 6 0 2.938101 4.697853 11.320200 20 6 0 0.107445 6.424301 8.696808 21 6 0 -0.143043 6.371648 10.074285 22 6 0 0.779563 5.803347 10.938309 23 6 0 1.975753 5.285411 10.427479 24 6 0 2.242416 5.340076 9.055144 25 6 0 1.310166 5.907466 8.199186 26 6 0 0.061335 9.664372 2.744310 27 6 0 1.175558 9.352816 1.966131 28 6 0 1.266250 9.841946 0.672073 29 6 0 0.287206 10.640503 0.103478 30 6 0 -0.829297 10.957349 0.870817 31 6 0 -0.919830 10.467443 2.162856 32 1 0 4.075964 11.809836 5.889678 33 1 0 0.773279 12.537852 3.458321 34 1 0 0.973098 7.974703 5.303981 35 1 0 -2.195481 8.928527 4.118944 36 1 0 -2.751179 7.051703 8.938613 37 1 0 -1.057166 6.792070 10.479399 38 1 0 0.584314 5.765721 12.003928 39 1 0 3.171403 4.937386 8.667609 40 1 0 1.505816 5.947278 7.133929 41 1 0 1.965736 8.735892 2.374019 42 1 0 0.400648 11.001973 -0.911408 43 1 0 -1.628460 11.578202 0.483452 44 1 0 -0.935158 11.038207 4.903909 45 1 0 -0.171155 10.053160 6.171761 46 1 0 -0.415912 6.479005 3.655723 47 1 0 -2.191698 6.465517 3.611399 48 1 0 -1.283303 7.386206 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828592 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226029 4.800529 0.000000 5 N 5.455341 3.837429 5.507709 2.828122 0.000000 6 N 5.988025 5.140471 6.076817 3.061576 1.348124 7 N 7.641833 5.253132 5.409658 4.441834 2.188842 8 N 2.555499 5.214102 7.458242 2.799145 4.384654 9 N 9.343797 12.639379 13.277841 9.056296 10.180806 10 C 7.260736 5.786332 5.976546 4.017704 2.082139 11 C 6.583853 3.949183 5.078921 3.767607 1.345119 12 C 4.072415 2.987756 5.803290 2.416288 1.449872 13 C 4.022153 2.862970 4.883019 1.405511 2.479399 14 C 2.842661 2.978231 5.882735 2.440653 3.840159 15 C 3.723320 3.831096 5.624378 2.928300 5.027530 16 C 1.734084 4.173862 7.184813 2.957706 4.272338 17 C 1.716941 6.253139 9.556352 5.014540 5.939692 18 C 2.539520 6.282465 8.831704 4.117568 5.355942 19 C 8.188672 11.525873 12.374250 8.027277 9.185939 20 C 3.984498 7.575443 9.555066 4.800180 6.068930 21 C 4.696624 8.645729 10.900891 6.118356 7.059435 22 C 6.071651 9.877690 11.715112 7.006962 7.970228 23 C 6.755331 10.156841 11.316807 6.807267 8.011779 24 C 6.293542 9.271078 10.029312 5.656136 7.156266 25 C 4.977576 7.949308 9.075282 4.518641 6.132563 26 C 5.240896 2.369222 3.620487 2.355819 2.961578 27 C 6.417437 3.620972 2.346366 2.650667 3.586562 28 C 7.575785 4.072179 1.343947 4.036335 4.584171 29 C 7.802002 3.615413 2.349650 4.947076 5.053635 30 C 6.869160 2.344334 3.607736 4.795157 4.628943 31 C 5.549287 1.353449 4.062862 3.679164 3.618197 32 H 8.066236 6.860442 6.598678 4.739447 3.123442 33 H 6.731474 3.329380 4.888934 4.256038 2.134223 34 H 4.164954 4.768176 5.749195 0.974528 3.209951 35 H 2.834521 2.249453 6.202287 3.358483 4.122529 36 H 2.452787 7.156300 10.634269 6.078243 6.865029 37 H 4.417685 8.637406 11.406997 6.613958 7.305898 38 H 6.771032 10.732383 12.757214 8.027466 8.819056 39 H 7.120638 9.728947 9.893014 5.845932 7.486289 40 H 4.918580 7.346005 8.077740 3.670128 5.633738 41 H 6.582425 4.511668 2.585862 2.263385 3.717825 42 H 8.834460 4.505964 2.589252 5.990064 6.015995 43 H 7.292132 2.556657 4.508676 5.761252 5.358849 44 H 4.094516 2.295688 6.139025 3.359589 2.079096 45 H 3.531370 3.836736 6.740429 2.705687 2.048227 46 H 4.207418 4.672372 5.544365 2.582670 5.136403 47 H 3.481100 4.401135 6.593579 3.918721 5.940848 48 H 4.619293 3.528025 4.881538 3.307611 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481050 6.442455 0.000000 9 N 9.225268 11.340869 7.628540 0.000000 10 C 1.319571 1.359510 5.768988 10.034202 0.000000 11 C 2.201634 1.320710 5.661389 11.375667 2.088905 12 C 2.435625 3.602626 3.348296 10.005546 3.475079 13 C 3.281263 4.363705 2.969706 10.016201 4.256173 14 C 4.615485 5.856801 2.477409 10.048807 5.712244 15 C 5.708844 6.853211 3.164380 10.350677 6.722711 16 C 4.748336 6.427488 1.301726 8.885642 6.007459 17 C 6.098369 8.074295 2.308076 7.753212 7.415454 18 C 5.303451 7.402540 1.381215 6.860019 6.611356 19 C 8.298945 10.465978 6.487999 1.157935 9.189670 20 C 5.692406 7.917651 2.466479 5.385868 6.926850 21 C 6.610024 8.854443 3.731798 4.830899 7.808924 22 C 7.331601 9.585840 4.877078 3.508270 8.429491 23 C 7.242125 9.464656 5.082446 2.596090 8.247681 24 C 6.414483 8.593334 4.250722 3.508515 7.415102 25 C 5.583683 7.777305 2.869302 4.832063 6.710034 26 C 3.967610 4.256078 4.434067 11.371714 4.565338 27 C 4.310303 4.309764 5.216398 11.584434 4.639200 28 C 5.374100 4.839006 6.564861 12.913073 5.452607 29 C 6.066503 5.297393 7.223487 13.976964 6.131384 30 C 5.828471 5.249892 6.683812 13.809028 6.074979 31 C 4.846315 4.746993 5.348138 12.568728 5.339839 32 H 2.099642 2.152053 6.401848 9.771536 1.080743 33 H 3.229944 2.150831 6.134010 12.303654 3.150048 34 H 3.215907 4.977389 1.977846 8.181069 4.339021 35 H 5.108563 6.101126 3.321216 10.943589 6.142781 36 H 6.974732 8.973181 3.350915 7.706363 8.280830 37 H 6.980437 9.174104 4.069011 5.637112 8.203921 38 H 8.165891 10.403396 5.836399 3.487675 9.236086 39 H 6.665923 8.739692 4.893260 3.488173 7.545802 40 H 5.160402 7.247013 2.520725 5.647835 6.257242 41 H 4.110070 4.392301 4.984839 10.808145 4.448956 42 H 7.002979 6.004059 8.298571 14.987212 6.939159 43 H 6.625260 5.927548 7.431457 14.701553 6.848232 44 H 3.264335 3.970956 4.035001 10.905913 4.128839 45 H 2.521798 4.196690 2.733847 9.136864 3.756410 46 H 5.583601 6.871969 2.968322 9.612891 6.585081 47 H 6.623976 7.853679 3.464492 10.531331 7.699988 48 H 6.029587 6.830813 4.169386 11.308702 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339827 1.550135 0.000000 14 C 4.754947 2.547340 1.559959 0.000000 15 C 5.827331 3.914036 2.551062 1.534592 0.000000 16 C 5.435136 2.956874 2.518775 1.506668 2.483359 17 C 7.216348 4.762578 4.810565 3.914174 4.677900 18 C 6.681228 4.355782 4.268532 3.669722 4.344235 19 C 10.415451 8.933352 8.936726 8.922449 9.254781 20 C 7.408730 5.334219 5.287056 4.936521 5.475385 21 C 8.397926 6.367236 6.524148 6.143340 6.765161 22 C 9.284934 7.447109 7.593988 7.342804 7.879501 23 C 9.286104 7.636795 7.628238 7.536892 7.918288 24 C 8.403416 6.804549 6.607640 6.599920 6.859363 25 C 7.418867 5.607404 5.350662 5.237013 5.548724 26 C 3.205134 2.506590 1.523980 2.531173 3.006429 27 C 3.593352 3.568863 2.536984 3.623737 3.675326 28 C 4.221531 4.698876 3.806982 4.768851 4.683657 29 C 4.521241 5.054503 4.348131 5.121316 5.137262 30 C 4.213689 4.367951 3.843130 4.414485 4.679710 31 C 3.558009 3.090516 2.553822 3.112267 3.643409 32 H 3.132516 4.460997 5.181550 6.618917 7.568535 33 H 1.081515 2.856768 3.538017 4.810383 5.840116 34 H 4.350087 2.645667 1.931016 2.509191 3.071344 35 H 4.876545 2.762281 2.165305 1.092975 2.159884 36 H 8.138790 5.719115 5.868515 4.950107 5.679087 37 H 8.633278 6.514530 6.807219 6.304204 7.042447 38 H 10.123849 8.306825 8.554100 8.274234 8.860563 39 H 8.658381 7.269004 6.956776 7.080153 7.202034 40 H 6.865510 5.126918 4.638729 4.612700 4.771601 41 H 3.907191 3.820871 2.739720 3.875048 3.818974 42 H 5.344881 6.099530 5.431069 6.173095 6.106322 43 H 4.866575 5.044455 4.688200 5.085143 5.396900 44 H 2.735803 1.091202 2.188985 2.810396 4.234238 45 H 3.311977 1.091438 2.178579 2.765556 4.189094 46 H 6.001774 4.198312 2.769941 2.164907 1.091999 47 H 6.785681 4.710342 3.502143 2.169614 1.092012 48 H 5.788107 4.239774 2.812166 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715938 3.024234 2.501925 3.721202 1.401056 22 C 5.973095 4.402261 3.774165 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539927 4.939396 3.765115 2.454976 2.421167 25 C 4.155719 3.758912 2.487246 3.722104 1.400458 26 C 3.861015 6.236306 5.758708 10.319301 6.777346 27 C 4.886680 7.252464 6.585218 10.595935 7.417485 28 C 6.136731 8.537700 7.935272 11.943173 8.798836 29 C 6.574812 8.974358 8.560526 12.967543 9.573609 30 C 5.854533 8.179460 7.946963 12.750066 9.092423 31 C 4.506647 6.814099 6.585694 11.490376 7.752085 32 H 6.803326 8.041395 7.145977 9.020288 7.254868 33 H 5.688023 7.593471 7.199369 11.311992 8.078402 34 H 2.488809 4.244435 3.228604 7.126982 3.829410 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209957 6.601551 2.936637 37 H 4.818131 2.734839 2.724671 4.588556 2.160833 38 H 6.861863 5.068366 4.649395 2.673601 3.405610 39 H 6.185298 5.879647 4.636447 2.673583 3.405820 40 H 3.776321 4.027469 2.685805 4.597539 2.150717 41 H 4.924841 7.180326 6.336989 9.863336 6.983864 42 H 7.639942 10.041099 9.638630 13.992599 10.647012 43 H 6.488373 8.720226 8.631110 13.624529 9.850649 44 H 3.342827 5.069586 4.941417 9.816874 6.063104 45 H 2.571804 3.923460 3.506000 8.053149 4.429684 46 H 2.756900 4.791136 4.174007 8.553719 5.068475 47 H 2.695049 4.494709 4.395781 9.426828 5.581142 48 H 3.437680 5.711735 5.399112 10.229165 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038180 9.086528 9.048280 7.955078 6.740148 27 C 8.738892 9.656890 9.422235 8.215496 7.123169 28 C 10.120804 11.042770 10.790429 9.565334 8.493498 29 C 10.854733 11.875776 11.752157 10.585353 9.433376 30 C 10.305504 11.423947 11.461630 10.390976 9.153339 31 C 8.942575 10.082178 10.175551 9.153869 7.886923 32 H 8.055113 8.510749 8.220136 7.432353 6.915305 33 H 9.090253 10.064980 10.129807 9.235300 8.168602 34 H 5.154741 6.041349 5.872635 4.756433 3.573416 35 H 6.798250 8.069782 8.394587 7.545725 6.169663 36 H 2.924824 4.245388 5.261216 5.280079 4.283755 37 H 1.084662 2.135824 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392105 2.145306 1.083807 41 H 8.326505 9.129835 8.761514 7.499703 6.508635 42 H 11.934025 12.945466 12.795717 11.609536 10.477793 43 H 11.013571 12.184070 12.307447 11.285911 10.016253 44 H 7.009779 8.170558 8.489870 7.732944 6.498064 45 H 5.365074 6.456374 6.741793 6.029294 4.846807 46 H 6.425256 7.410920 7.280207 6.125162 4.893778 47 H 6.780464 7.934134 8.075844 7.110720 5.798471 48 H 7.825596 8.926430 8.915813 7.805253 6.523438 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403648 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532956 5.462923 6.244237 7.014424 7.069462 33 H 3.045253 3.540185 3.908210 3.884736 3.429492 34 H 3.199720 3.616826 5.002710 5.884060 5.638949 35 H 2.743046 4.022254 4.969793 5.021809 4.066068 36 H 7.287364 8.326458 9.605253 10.008541 9.167172 37 H 8.326630 9.166144 10.530131 11.147982 10.475033 38 H 10.060493 10.675870 12.061990 12.863611 12.365172 39 H 8.191605 8.269778 9.571464 10.685901 10.631817 40 H 5.930604 6.197814 7.548604 8.540411 8.353451 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917894 4.969555 4.035292 45 H 3.457257 4.471179 5.688349 6.113847 5.417630 46 H 3.347386 3.694088 4.800126 5.516419 5.289816 47 H 4.007577 4.730942 5.656618 5.990074 5.435391 48 H 2.667836 3.178192 3.938663 4.280916 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375671 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434365 4.967803 4.926329 0.000000 35 H 2.796753 7.125199 4.719871 3.514823 0.000000 36 H 7.805896 8.862602 8.517819 5.285142 5.201969 37 H 9.093520 8.520125 9.255272 5.683796 6.805556 38 H 11.009784 9.279386 10.905268 7.065413 8.938880 39 H 9.467393 7.467644 9.521279 5.037046 8.088448 40 H 7.143334 6.520998 7.581713 2.782616 5.628284 41 H 3.371846 5.124652 4.129475 3.185814 4.516370 42 H 3.388286 7.772732 4.646752 6.937083 6.028557 43 H 2.134559 7.862658 3.941970 6.556737 4.534214 44 H 2.799889 5.165122 2.693959 3.631330 2.579793 45 H 4.099203 4.604726 3.798474 2.526329 3.094632 46 H 4.288382 7.320196 6.177601 2.623588 3.062939 47 H 4.441997 8.546104 6.759273 3.893380 2.514764 48 H 3.111572 7.776585 5.647230 3.725151 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304585 0.000000 38 H 4.709078 2.464151 0.000000 39 H 6.294502 4.960164 4.302348 0.000000 40 H 4.753803 4.298222 4.959740 2.479160 0.000000 41 H 8.257098 8.866428 10.171794 7.449265 5.535760 42 H 11.070753 12.231066 13.937646 11.671069 9.565500 43 H 9.656058 11.097405 13.092085 11.580999 9.260661 44 H 5.955585 7.009326 8.973192 8.261313 6.070330 45 H 4.829156 5.474986 7.277846 6.600992 4.538311 46 H 5.804342 6.860887 8.438114 6.353300 4.009201 47 H 5.388492 6.968732 8.867385 7.527503 5.133070 48 H 6.710698 8.105396 9.918123 8.070746 5.680627 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966875 4.506962 0.000000 45 H 4.552399 7.169273 6.066824 1.778051 0.000000 46 H 3.522576 6.479405 6.126612 4.755408 4.377777 47 H 4.895913 6.910533 6.020036 4.915178 4.848632 48 H 3.518313 5.183442 4.621815 4.442188 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906535427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000027 -0.000017 0.000023 Rot= 1.000000 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3236 2610. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000002934 -0.000001325 2 9 -0.000000855 -0.000001350 -0.000000222 3 9 0.000001173 0.000002851 0.000000771 4 8 0.000000634 0.000000650 0.000000271 5 7 -0.000001890 0.000001014 0.000000807 6 7 -0.000001875 0.000001064 0.000000869 7 7 -0.000002794 0.000001922 0.000001685 8 7 0.000000514 -0.000000914 -0.000000309 9 7 0.000001169 0.000001310 0.000000077 10 6 -0.000002728 0.000002611 0.000001844 11 6 -0.000002719 0.000001099 0.000001376 12 6 -0.000001513 -0.000000724 0.000000203 13 6 -0.000000350 0.000000353 -0.000000017 14 6 0.000000785 -0.000001006 -0.000000547 15 6 0.000001855 -0.000000789 -0.000000726 16 6 0.000000256 -0.000001667 -0.000000804 17 6 0.000000081 -0.000002659 -0.000001143 18 6 0.000000503 -0.000001493 -0.000000793 19 6 0.000001275 0.000000746 0.000000071 20 6 0.000000653 -0.000000905 -0.000000412 21 6 0.000000211 -0.000001423 -0.000000806 22 6 0.000000681 -0.000000951 -0.000000593 23 6 0.000000790 0.000000273 -0.000000200 24 6 0.000001288 0.000000687 0.000000118 25 6 0.000001164 0.000000169 -0.000000217 26 6 -0.000000169 0.000000422 0.000000154 27 6 0.000000769 0.000001393 0.000000259 28 6 0.000000175 0.000001855 0.000000939 29 6 0.000000182 0.000001210 0.000000281 30 6 -0.000000317 0.000000033 0.000000144 31 6 -0.000000696 -0.000000211 0.000000146 32 1 -0.000002777 0.000002943 0.000001945 33 1 -0.000002537 0.000000824 0.000001014 34 1 0.000000430 0.000000564 0.000000099 35 1 0.000000074 -0.000001640 -0.000000801 36 1 0.000000122 -0.000003252 -0.000001325 37 1 -0.000000272 -0.000002183 -0.000000860 38 1 0.000000087 -0.000001258 -0.000000533 39 1 0.000001797 0.000001570 0.000000166 40 1 0.000001485 0.000000576 -0.000000227 41 1 0.000000830 0.000002044 0.000000567 42 1 0.000000087 0.000001468 0.000000627 43 1 -0.000000817 -0.000000480 0.000000045 44 1 -0.000001957 -0.000000825 -0.000000019 45 1 -0.000001433 -0.000000497 0.000000254 46 1 0.000002246 -0.000000198 -0.000000718 47 1 0.000002216 -0.000001655 -0.000001310 48 1 0.000001945 -0.000000637 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000081 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 27 102 DE= 3.46D-11 DEPred=-7.66D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00139 0.00260 0.00291 0.00348 0.00576 Eigenvalues --- 0.00732 0.00973 0.01010 0.01397 0.01648 Eigenvalues --- 0.01766 0.01814 0.01944 0.02039 0.02103 Eigenvalues --- 0.02148 0.02153 0.02178 0.02198 0.02201 Eigenvalues --- 0.02210 0.02213 0.02223 0.02234 0.02247 Eigenvalues --- 0.02264 0.02270 0.02274 0.02315 0.02411 Eigenvalues --- 0.02493 0.02941 0.03178 0.03901 0.04570 Eigenvalues --- 0.04944 0.05016 0.05197 0.05417 0.05567 Eigenvalues --- 0.05662 0.05924 0.06726 0.06992 0.07572 Eigenvalues --- 0.07683 0.08520 0.08778 0.09422 0.12737 Eigenvalues --- 0.13967 0.15597 0.15711 0.15965 0.15971 Eigenvalues --- 0.15978 0.15988 0.15995 0.16000 0.16004 Eigenvalues --- 0.16013 0.16042 0.16248 0.17322 0.18109 Eigenvalues --- 0.19032 0.20033 0.21489 0.21976 0.22040 Eigenvalues --- 0.22489 0.22949 0.23125 0.23630 0.23996 Eigenvalues --- 0.24234 0.24618 0.24801 0.24850 0.24924 Eigenvalues --- 0.25085 0.25298 0.25914 0.26874 0.27054 Eigenvalues --- 0.28001 0.29455 0.30277 0.30628 0.30982 Eigenvalues --- 0.33343 0.33859 0.34519 0.34557 0.34603 Eigenvalues --- 0.34701 0.34722 0.34951 0.35380 0.35490 Eigenvalues --- 0.35509 0.35517 0.35549 0.35590 0.35595 Eigenvalues --- 0.35691 0.36001 0.36247 0.36666 0.37224 Eigenvalues --- 0.39105 0.39564 0.40016 0.42111 0.42531 Eigenvalues --- 0.43186 0.44141 0.45685 0.45816 0.46210 Eigenvalues --- 0.46754 0.46884 0.47224 0.47455 0.47574 Eigenvalues --- 0.48087 0.49661 0.49832 0.50871 0.52166 Eigenvalues --- 0.52868 0.53571 0.54274 0.56252 0.59944 Eigenvalues --- 0.64732 0.68222 1.29769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.01081461D-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: 0.72387 0.27613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93278 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 -0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 -0.00000 -0.00000 2.24753 A45 1.99394 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 0.00000 2.11063 A49 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09128 0.00000 -0.00000 0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 0.00000 2.10168 A60 2.08659 0.00000 -0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 -0.00000 -0.00000 -0.00000 2.10474 A64 2.08372 -0.00000 -0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 -0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 -0.00000 -0.00000 -0.00000 2.06793 A73 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-0.00124 D116 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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 0.000017 0.000004 NO Predicted change in Energy=-2.254563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947805 6.665225 2 9 0 -2.011082 10.803304 2.889623 3 9 0 2.350917 9.528668 -0.057000 4 8 0 1.107007 8.410694 4.442768 5 7 0 1.134007 11.171112 5.057323 6 7 0 2.182993 10.901951 5.860204 7 7 0 2.700922 12.556605 4.412177 8 7 0 -0.483141 7.355964 6.490743 9 7 0 3.712774 4.224510 12.038978 10 6 0 3.095360 11.756909 5.438420 11 6 0 1.461370 12.153690 4.198999 12 6 0 -0.086774 10.393096 5.138054 13 6 0 -0.044957 9.172882 4.182939 14 6 0 -1.330292 8.308150 4.366305 15 6 0 -1.303756 7.079573 3.447140 16 6 0 -1.463347 7.861026 5.798933 17 6 0 -2.194677 7.256118 8.036023 18 6 0 -0.876024 7.013156 7.769759 19 6 0 2.938096 4.697856 11.320208 20 6 0 0.107444 6.424299 8.696809 21 6 0 -0.143036 6.371670 10.074288 22 6 0 0.779570 5.803371 10.938315 23 6 0 1.975750 5.285413 10.427484 24 6 0 2.242403 5.340053 9.055147 25 6 0 1.310155 5.907442 8.199187 26 6 0 0.061338 9.664370 2.744310 27 6 0 1.175561 9.352818 1.966129 28 6 0 1.266253 9.841955 0.672074 29 6 0 0.287209 10.640515 0.103483 30 6 0 -0.829294 10.957357 0.870824 31 6 0 -0.919826 10.467445 2.162861 32 1 0 4.075969 11.809845 5.889649 33 1 0 0.773248 12.537871 3.458345 34 1 0 0.973101 7.974692 5.303975 35 1 0 -2.195476 8.928523 4.118942 36 1 0 -2.751180 7.051696 8.938609 37 1 0 -1.057149 6.792112 10.479401 38 1 0 0.584328 5.765764 12.003936 39 1 0 3.171383 4.937345 8.667612 40 1 0 1.505798 5.947235 7.133927 41 1 0 1.965739 8.735892 2.374014 42 1 0 0.400650 11.001990 -0.911401 43 1 0 -1.628457 11.578213 0.483463 44 1 0 -0.935156 11.038193 4.903917 45 1 0 -0.171142 10.053146 6.171763 46 1 0 -0.415913 6.478997 3.655720 47 1 0 -2.191700 6.465515 3.611390 48 1 0 -1.283296 7.386202 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226029 4.800530 0.000000 5 N 5.455344 3.837419 5.507702 2.828129 0.000000 6 N 5.988039 5.140461 6.076792 3.061574 1.348124 7 N 7.641834 5.253114 5.409662 4.441855 2.188842 8 N 2.555499 5.214098 7.458248 2.799147 4.384657 9 N 9.343796 12.639373 13.277855 9.056300 10.180807 10 C 7.260746 5.786318 5.976529 4.017714 2.082138 11 C 6.583849 3.949168 5.078934 3.767627 1.345119 12 C 4.072414 2.987754 5.803289 2.416289 1.449873 13 C 4.022153 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723318 3.831098 5.624384 2.928299 5.027530 16 C 1.734084 4.173859 7.184817 2.957708 4.272341 17 C 1.716941 6.253133 9.556356 5.014543 5.939694 18 C 2.539520 6.282460 8.831710 4.117571 5.355943 19 C 8.188671 11.525867 12.374262 8.027280 9.185941 20 C 3.984498 7.575437 9.555074 4.800183 6.068931 21 C 4.696625 8.645714 10.900891 6.118352 7.059420 22 C 6.071652 9.877677 11.715114 7.006959 7.970215 23 C 6.755330 10.156835 11.316818 6.807270 8.011780 24 C 6.293540 9.271080 10.029331 5.656147 7.156283 25 C 4.977574 7.949311 9.075301 4.518653 6.132582 26 C 5.240895 2.369222 3.620487 2.355820 2.961573 27 C 6.417439 3.620973 2.346366 2.650668 3.586558 28 C 7.575785 4.072179 1.343947 4.036336 4.584163 29 C 7.802001 3.615414 2.349650 4.947077 5.053625 30 C 6.869157 2.344334 3.607736 4.795158 4.628932 31 C 5.549285 1.353449 4.062862 3.679165 3.618188 32 H 8.066251 6.860428 6.598652 4.739455 3.123442 33 H 6.731461 3.329363 4.888966 4.256063 2.134223 34 H 4.164957 4.768175 5.749197 0.974528 3.209957 35 H 2.834521 2.249451 6.202286 3.358483 4.122526 36 H 2.452788 7.156294 10.634273 6.078245 6.865031 37 H 4.417686 8.637383 11.406989 6.613949 7.305870 38 H 6.771033 10.732365 12.757212 8.027459 8.819034 39 H 7.120636 9.728955 9.893041 5.845948 7.486317 40 H 4.918577 7.346017 8.077767 3.670150 5.633774 41 H 6.582428 4.511668 2.585862 2.263387 3.717825 42 H 8.834459 4.505964 2.589252 5.990065 6.015985 43 H 7.292128 2.556656 4.508675 5.761253 5.358836 44 H 4.094507 2.295684 6.139026 3.359589 2.079095 45 H 3.531375 3.836737 6.740426 2.705686 2.048228 46 H 4.207413 4.672376 5.544379 2.582670 5.136408 47 H 3.481099 4.401134 6.593584 3.918721 5.940849 48 H 4.619293 3.528031 4.881541 3.307606 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481058 6.442465 0.000000 9 N 9.225275 11.340888 7.628540 0.000000 10 C 1.319571 1.359510 5.769001 10.034222 0.000000 11 C 2.201634 1.320710 5.661394 11.375675 2.088905 12 C 2.435626 3.602626 3.348290 10.005537 3.475080 13 C 3.281259 4.363712 2.969706 10.016201 4.256174 14 C 4.615486 5.856804 2.477410 10.048808 5.712247 15 C 5.708842 6.853219 3.164383 10.350683 6.722714 16 C 4.748345 6.427495 1.301726 8.885642 6.007469 17 C 6.098384 8.074300 2.308076 7.753211 7.415468 18 C 5.303463 7.402548 1.381215 6.860019 6.611371 19 C 8.298953 10.465996 6.487999 1.157935 9.189689 20 C 5.692416 7.917662 2.466479 5.385868 6.926866 21 C 6.610020 8.854434 3.731796 4.830898 7.808923 22 C 7.331598 9.585835 4.877077 3.508269 8.429493 23 C 7.242134 9.464673 5.082446 2.596090 8.247700 24 C 6.414507 8.593371 4.250724 3.508515 7.415140 25 C 5.583710 7.777342 2.869305 4.832063 6.710072 26 C 3.967596 4.256078 4.434068 11.371716 4.565330 27 C 4.310285 4.309771 5.216402 11.584442 4.639190 28 C 5.374077 4.839005 6.564865 12.913082 5.452590 29 C 6.066480 5.297382 7.223490 13.976969 6.131362 30 C 5.828452 5.249876 6.683812 13.809029 6.074959 31 C 4.846301 4.746981 5.348137 12.568728 5.339825 32 H 2.099642 2.152052 6.401864 9.771564 1.080743 33 H 3.229944 2.150831 6.134013 12.303660 3.150048 34 H 3.215909 4.977408 1.977848 8.181072 4.339035 35 H 5.108562 6.101121 3.321216 10.943589 6.142780 36 H 6.974748 8.973184 3.350914 7.706359 8.280845 37 H 6.980422 9.174077 4.069006 5.637112 8.203904 38 H 8.165880 10.403379 5.836396 3.487674 9.236076 39 H 6.665957 8.739747 4.893263 3.488173 7.545854 40 H 5.160444 7.247069 2.520731 5.647836 6.257297 41 H 4.110053 4.392317 4.984845 10.808156 4.448952 42 H 7.002956 6.004045 8.298574 14.987219 6.939135 43 H 6.625241 5.927526 7.431457 14.701552 6.848210 44 H 3.264338 3.970950 4.034990 10.905899 4.128838 45 H 2.521804 4.196689 2.733841 9.136850 3.756413 46 H 5.583600 6.871987 2.968323 9.612897 6.585091 47 H 6.623977 7.853686 3.464498 10.531342 7.699993 48 H 6.029578 6.830818 4.169388 11.308706 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956872 2.518776 1.506668 2.483358 17 C 7.216346 4.762574 4.810565 3.914175 4.677901 18 C 6.681229 4.355775 4.268531 3.669723 4.344237 19 C 10.415459 8.933343 8.936725 8.922450 9.254786 20 C 7.408733 5.334211 5.287055 4.936521 5.475389 21 C 8.397909 6.367215 6.524139 6.143338 6.765167 22 C 9.284922 7.447090 7.593981 7.342802 7.879507 23 C 9.286110 7.636786 7.628238 7.536892 7.918293 24 C 8.403442 6.804552 6.607647 6.599924 6.859367 25 C 7.418894 5.607409 5.350670 5.237017 5.548727 26 C 3.205140 2.506589 1.523980 2.531173 3.006431 27 C 3.593366 3.568862 2.536984 3.623738 3.675330 28 C 4.221539 4.698874 3.806982 4.768852 4.683663 29 C 4.521239 5.054502 4.348132 5.121317 5.137268 30 C 4.213680 4.367949 3.843130 4.414486 4.679715 31 C 3.558002 3.090515 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181551 6.618920 7.568538 33 H 1.081515 2.856768 3.538029 4.810386 5.840128 34 H 4.350103 2.645665 1.931016 2.509191 3.071344 35 H 4.876539 2.762280 2.165304 1.092975 2.159884 36 H 8.138785 5.719111 5.868515 4.950107 5.679088 37 H 8.633244 6.514500 6.807204 6.304199 7.042453 38 H 10.123825 8.306799 8.554089 8.274231 8.860570 39 H 8.658422 7.269015 6.956788 7.080159 7.202037 40 H 6.865556 5.126936 4.638746 4.612707 4.771602 41 H 3.907212 3.820871 2.739721 3.875050 3.818978 42 H 5.344879 6.099528 5.431069 6.173096 6.106328 43 H 4.866561 5.044453 4.688200 5.085142 5.396904 44 H 2.735795 1.091203 2.188984 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001790 4.198312 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861015 6.236306 5.758708 10.319303 6.777347 27 C 4.886683 7.252467 6.585221 10.595942 7.417490 28 C 6.136733 8.537701 7.935275 11.943181 8.798840 29 C 6.574813 8.974358 8.560527 12.967549 9.573612 30 C 5.854533 8.179457 7.946962 12.750067 9.092422 31 C 4.506646 6.814096 6.585692 11.490375 7.752083 32 H 6.803339 8.041415 7.145997 9.020316 7.254891 33 H 5.688022 7.593460 7.199365 11.311997 8.078401 34 H 2.488811 4.244438 3.228607 7.126985 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734843 2.724670 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185300 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027465 2.685805 4.597539 2.150717 41 H 4.924845 7.180331 6.336995 9.863346 6.983872 42 H 7.639943 10.041099 9.638632 13.992605 10.647015 43 H 6.488372 8.720222 8.631107 13.624527 9.850646 44 H 3.342818 5.069574 4.941404 9.816860 6.063090 45 H 2.571806 3.923459 3.505993 8.053135 4.429673 46 H 2.756897 4.791134 4.174008 8.553725 5.068478 47 H 2.695050 4.494713 4.395787 9.426839 5.581151 48 H 3.437681 5.711737 5.399114 10.229169 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038172 9.086522 9.048282 7.955088 6.740159 27 C 8.738889 9.656889 9.422241 8.215511 7.123184 28 C 10.120801 11.042768 10.790436 9.565350 8.493513 29 C 10.854727 11.875772 11.752162 10.585366 9.433389 30 C 10.305494 11.423939 11.461631 10.390985 9.153349 31 C 8.942564 10.082168 10.175550 9.153876 7.886931 32 H 8.055119 8.510758 8.220164 7.432399 6.915349 33 H 9.090231 10.064963 10.129811 9.235323 8.168625 34 H 5.154738 6.041347 5.872638 4.756442 3.573427 35 H 6.798246 8.069778 8.394587 7.545728 6.169667 36 H 2.924828 4.245389 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129837 8.761524 7.499720 6.508653 42 H 11.934019 12.945462 12.795723 11.609551 10.477807 43 H 11.013559 12.184060 12.307445 11.285919 10.016261 44 H 7.009752 8.170533 8.489856 7.732942 6.498064 45 H 5.365049 6.456350 6.741780 6.029291 4.846809 46 H 6.425262 7.410926 7.280212 6.125165 4.893779 47 H 6.780478 7.934148 8.075854 7.110726 5.798476 48 H 7.825600 8.926434 8.915817 7.805255 6.523440 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462908 6.244213 7.014397 7.069438 33 H 3.045270 3.540215 3.908238 3.884751 3.429494 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021808 4.066066 36 H 7.287364 8.326460 9.605255 10.008541 9.167169 37 H 8.326615 9.166134 10.530120 11.147968 10.475015 38 H 10.060483 10.675865 12.061984 12.863602 12.365158 39 H 8.191621 8.269799 9.571487 10.685922 10.631833 40 H 5.930624 6.197838 7.548628 8.540433 8.353469 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347393 3.694098 4.800138 5.516431 5.289825 47 H 4.007578 4.730946 5.656621 5.990077 5.435393 48 H 2.667837 3.178192 3.938665 4.280921 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375654 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967816 4.926347 0.000000 35 H 2.796751 7.125199 4.719863 3.514823 0.000000 36 H 7.805893 8.862624 8.517805 5.285145 5.201969 37 H 9.093502 8.520116 9.255233 5.683788 6.805548 38 H 11.009770 9.279385 10.905239 7.065407 8.938875 39 H 9.467406 7.467704 9.521318 5.037060 8.088454 40 H 7.143350 6.521059 7.581756 2.782638 5.628290 41 H 3.371846 5.124642 4.129510 3.185817 4.516370 42 H 3.388286 7.772701 4.646766 6.937084 6.028556 43 H 2.134558 7.862632 3.941961 6.556737 4.534211 44 H 2.799889 5.165123 2.693948 3.631326 2.579787 45 H 4.099203 4.604730 3.798469 2.526325 3.094637 46 H 4.288389 7.320205 6.177623 2.623588 3.062939 47 H 4.441997 8.546111 6.759278 3.893383 2.514762 48 H 3.111577 7.776581 5.647243 3.725148 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304596 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753796 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866422 10.171792 7.449289 5.535787 42 H 11.070752 12.231052 13.937637 11.671091 9.565522 43 H 9.656053 11.097384 13.092069 11.581014 9.260677 44 H 5.955573 7.009288 8.973160 8.261320 6.070343 45 H 4.829155 5.474952 7.277817 6.600997 4.538325 46 H 5.804340 6.860892 8.438121 6.353302 4.009198 47 H 5.388496 6.968748 8.867402 7.527506 5.133067 48 H 6.710700 8.105399 9.918128 8.070748 5.680627 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506961 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479417 6.126621 4.755405 4.377777 47 H 4.895918 6.910537 6.020037 4.915171 4.848635 48 H 3.518312 5.183448 4.621823 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904278024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000024 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 -0.000002965 -0.000001195 2 9 -0.000001050 -0.000001303 -0.000000241 3 9 0.000000999 0.000002865 0.000000908 4 8 0.000000360 0.000000879 0.000000246 5 7 -0.000002053 0.000000580 0.000000917 6 7 -0.000002166 0.000001582 0.000001133 7 7 -0.000002742 0.000002135 0.000001660 8 7 0.000000649 -0.000000891 -0.000000693 9 7 0.000001270 0.000001267 0.000000129 10 6 -0.000002562 0.000002184 0.000001643 11 6 -0.000002575 0.000001183 0.000001216 12 6 -0.000001368 -0.000000183 0.000000278 13 6 -0.000000014 -0.000000030 -0.000000039 14 6 0.000000472 -0.000001190 -0.000000593 15 6 0.000001883 -0.000000865 -0.000000887 16 6 0.000000388 -0.000001410 -0.000000759 17 6 0.000000093 -0.000002589 -0.000001115 18 6 0.000000408 -0.000001491 -0.000000664 19 6 0.000001270 0.000000704 0.000000132 20 6 0.000000654 -0.000000948 -0.000000526 21 6 0.000000202 -0.000001406 -0.000000628 22 6 0.000000279 -0.000000846 -0.000000430 23 6 0.000000914 0.000000241 -0.000000192 24 6 0.000001426 0.000000754 -0.000000193 25 6 0.000001173 0.000000181 -0.000000287 26 6 -0.000000034 0.000000392 0.000000185 27 6 0.000000380 0.000001497 0.000000549 28 6 0.000000604 0.000001803 0.000000559 29 6 0.000000028 0.000001164 0.000000486 30 6 -0.000000491 0.000000102 0.000000155 31 6 -0.000000291 -0.000000364 0.000000031 32 1 -0.000002806 0.000002929 0.000001973 33 1 -0.000002609 0.000000798 0.000001007 34 1 0.000000524 0.000000547 0.000000077 35 1 0.000000124 -0.000001765 -0.000000743 36 1 0.000000038 -0.000003280 -0.000001360 37 1 -0.000000271 -0.000002265 -0.000000858 38 1 0.000000058 -0.000001280 -0.000000539 39 1 0.000001844 0.000001575 0.000000147 40 1 0.000001522 0.000000587 -0.000000189 41 1 0.000000862 0.000002007 0.000000580 42 1 0.000000118 0.000001483 0.000000559 43 1 -0.000000813 -0.000000466 0.000000022 44 1 -0.000001807 -0.000000892 0.000000156 45 1 -0.000001472 -0.000000577 0.000000155 46 1 0.000002227 -0.000000196 -0.000000713 47 1 0.000002274 -0.000001622 -0.000001292 48 1 0.000001931 -0.000000614 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001241 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 0.000000042 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 27 103 DE= -4.55D-13 DEPred=-2.25D-11 R= 2.02D-02 Trust test= 2.02D-02 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 Eigenvalues --- 0.00130 0.00258 0.00333 0.00368 0.00570 Eigenvalues --- 0.00714 0.00928 0.00974 0.01364 0.01653 Eigenvalues --- 0.01791 0.01813 0.01944 0.02037 0.02103 Eigenvalues --- 0.02147 0.02152 0.02175 0.02198 0.02202 Eigenvalues --- 0.02210 0.02213 0.02224 0.02234 0.02246 Eigenvalues --- 0.02264 0.02270 0.02275 0.02310 0.02416 Eigenvalues --- 0.02493 0.03016 0.03218 0.03913 0.04563 Eigenvalues --- 0.04911 0.05019 0.05160 0.05484 0.05580 Eigenvalues --- 0.05662 0.05905 0.06726 0.07001 0.07708 Eigenvalues --- 0.07723 0.08513 0.08796 0.09407 0.12768 Eigenvalues --- 0.13784 0.15562 0.15666 0.15964 0.15975 Eigenvalues --- 0.15983 0.15991 0.15994 0.16000 0.16007 Eigenvalues --- 0.16019 0.16063 0.16229 0.17268 0.18054 Eigenvalues --- 0.19100 0.20197 0.21318 0.21999 0.22079 Eigenvalues --- 0.22732 0.22968 0.23130 0.23622 0.23997 Eigenvalues --- 0.24163 0.24619 0.24792 0.24850 0.24924 Eigenvalues --- 0.25069 0.25305 0.25910 0.26999 0.27067 Eigenvalues --- 0.28060 0.29429 0.30132 0.30619 0.30911 Eigenvalues --- 0.33397 0.33812 0.34354 0.34568 0.34572 Eigenvalues --- 0.34683 0.34728 0.34963 0.35383 0.35489 Eigenvalues --- 0.35507 0.35529 0.35547 0.35580 0.35613 Eigenvalues --- 0.35691 0.36001 0.36183 0.36671 0.37800 Eigenvalues --- 0.39111 0.39654 0.39994 0.42143 0.42537 Eigenvalues --- 0.43062 0.44196 0.45620 0.45829 0.46218 Eigenvalues --- 0.46676 0.46983 0.47167 0.47548 0.47752 Eigenvalues --- 0.48095 0.49472 0.50028 0.50891 0.52293 Eigenvalues --- 0.52845 0.53546 0.54274 0.56243 0.59954 Eigenvalues --- 0.64665 0.67902 1.30005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.67364107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29902667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.320505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947800 6.665226 2 9 0 -2.011084 10.803309 2.889620 3 9 0 2.350912 9.528656 -0.057001 4 8 0 1.107003 8.410700 4.442772 5 7 0 1.134009 11.171111 5.057328 6 7 0 2.182984 10.901951 5.860224 7 7 0 2.700946 12.556578 4.412179 8 7 0 -0.483143 7.355971 6.490744 9 7 0 3.712785 4.224520 12.038972 10 6 0 3.095365 11.756893 5.438437 11 6 0 1.461391 12.153674 4.198994 12 6 0 -0.086777 10.393104 5.138052 13 6 0 -0.044961 9.172887 4.182941 14 6 0 -1.330297 8.308157 4.366308 15 6 0 -1.303763 7.079580 3.447142 16 6 0 -1.463350 7.861031 5.798936 17 6 0 -2.194681 7.256111 8.036022 18 6 0 -0.876026 7.013156 7.769758 19 6 0 2.938104 4.697865 11.320203 20 6 0 0.107444 6.424301 8.696807 21 6 0 -0.143044 6.371651 10.074284 22 6 0 0.779564 5.803354 10.938310 23 6 0 1.975755 5.285420 10.427481 24 6 0 2.242417 5.340082 9.055146 25 6 0 1.310167 5.907468 8.199187 26 6 0 0.061335 9.664372 2.744310 27 6 0 1.175557 9.352815 1.966129 28 6 0 1.266249 9.841948 0.672072 29 6 0 0.287206 10.640508 0.103480 30 6 0 -0.829296 10.957354 0.870820 31 6 0 -0.919828 10.467446 2.162858 32 1 0 4.075970 11.809825 5.889676 33 1 0 0.773282 12.537852 3.458327 34 1 0 0.973096 7.974698 5.303978 35 1 0 -2.195481 8.928531 4.118946 36 1 0 -2.751184 7.051683 8.938607 37 1 0 -1.057167 6.792073 10.479397 38 1 0 0.584315 5.765730 12.003929 39 1 0 3.171406 4.937393 8.667612 40 1 0 1.505816 5.947278 7.133929 41 1 0 1.965734 8.735889 2.374016 42 1 0 0.400647 11.001979 -0.911406 43 1 0 -1.628458 11.578209 0.483457 44 1 0 -0.935154 11.038205 4.903908 45 1 0 -0.171155 10.053157 6.171761 46 1 0 -0.415919 6.479005 3.655719 47 1 0 -2.191705 6.465521 3.611395 48 1 0 -1.283308 7.386209 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828597 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226029 4.800530 0.000000 5 N 5.455351 3.837426 5.507710 2.828123 0.000000 6 N 5.988036 5.140469 6.076815 3.061575 1.348124 7 N 7.641843 5.253129 5.409658 4.441835 2.188842 8 N 2.555499 5.214100 7.458243 2.799144 4.384650 9 N 9.343797 12.639374 13.277842 9.056294 10.180794 10 C 7.260746 5.786329 5.976545 4.017704 2.082139 11 C 6.583862 3.949181 5.078923 3.767609 1.345119 12 C 4.072424 2.987754 5.803290 2.416289 1.449872 13 C 4.022157 2.862969 4.883020 1.405511 2.479399 14 C 2.842661 2.978231 5.882735 2.440653 3.840158 15 C 3.723313 3.831095 5.624379 2.928301 5.027530 16 C 1.734084 4.173863 7.184815 2.957707 4.272340 17 C 1.716941 6.253141 9.556354 5.014542 5.939699 18 C 2.539520 6.282465 8.831706 4.117568 5.355941 19 C 8.188672 11.525868 12.374251 8.027274 9.185928 20 C 3.984498 7.575440 9.555068 4.800179 6.068925 21 C 4.696624 8.645725 10.900891 6.118355 7.059429 22 C 6.071651 9.877685 11.715112 7.006960 7.970220 23 C 6.755331 10.156837 11.316808 6.807265 8.011769 24 C 6.293541 9.271075 10.029314 5.656134 7.156258 25 C 4.977575 7.949306 9.075284 4.518639 6.132557 26 C 5.240899 2.369222 3.620487 2.355820 2.961578 27 C 6.417440 3.620973 2.346366 2.650668 3.586563 28 C 7.575787 4.072179 1.343947 4.036336 4.584171 29 C 7.802004 3.615414 2.349650 4.947077 5.053635 30 C 6.869163 2.344334 3.607736 4.795158 4.628942 31 C 5.549291 1.353449 4.062862 3.679165 3.618196 32 H 8.066246 6.860440 6.598676 4.739446 3.123443 33 H 6.731483 3.329379 4.888938 4.256042 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209951 35 H 2.834523 2.249452 6.202287 3.358483 4.122527 36 H 2.452787 7.156304 10.634271 6.078245 6.865037 37 H 4.417685 8.637400 11.406996 6.613957 7.305892 38 H 6.771033 10.732377 12.757214 8.027463 8.819047 39 H 7.120638 9.728944 9.893016 5.845930 7.486279 40 H 4.918579 7.346004 8.077743 3.670127 5.633733 41 H 6.582427 4.511668 2.585862 2.263387 3.717827 42 H 8.834462 4.505964 2.589252 5.990065 6.015995 43 H 7.292135 2.556656 4.508676 5.761253 5.358847 44 H 4.094527 2.295682 6.139022 3.359589 2.079095 45 H 3.531379 3.836733 6.740430 2.705689 2.048228 46 H 4.207410 4.672372 5.544367 2.582670 5.136403 47 H 3.481089 4.401135 6.593580 3.918722 5.940848 48 H 4.619288 3.528025 4.881539 3.307612 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481045 6.442451 0.000000 9 N 9.225254 11.340854 7.628540 0.000000 10 C 1.319571 1.359510 5.768985 10.034187 0.000000 11 C 2.201634 1.320710 5.661386 11.375654 2.088905 12 C 2.435626 3.602626 3.348292 10.005538 3.475080 13 C 3.281262 4.363705 2.969705 10.016197 4.256172 14 C 4.615484 5.856800 2.477410 10.048808 5.712243 15 C 5.708843 6.853211 3.164383 10.350684 6.722711 16 C 4.748337 6.427490 1.301726 8.885642 6.007461 17 C 6.098377 8.074302 2.308076 7.753212 7.415462 18 C 5.303451 7.402540 1.381215 6.860019 6.611357 19 C 8.298931 10.465964 6.487999 1.157935 9.189656 20 C 5.692401 7.917646 2.466479 5.385868 6.926845 21 C 6.610018 8.854436 3.731797 4.830899 7.808918 22 C 7.331592 9.585830 4.877078 3.508270 8.429482 23 C 7.242114 9.464645 5.082446 2.596090 8.247670 24 C 6.414472 8.593324 4.250723 3.508515 7.415091 25 C 5.583675 7.777298 2.869303 4.832063 6.710026 26 C 3.967608 4.256077 4.434066 11.371711 4.565337 27 C 4.310302 4.309764 5.216399 11.584433 4.639200 28 C 5.374098 4.839005 6.564861 12.913072 5.452606 29 C 6.066501 5.297391 7.223488 13.976962 6.131382 30 C 5.828469 5.249890 6.683811 13.809025 6.074977 31 C 4.846313 4.746991 5.348137 12.568725 5.339838 32 H 2.099642 2.152052 6.401844 9.771519 1.080743 33 H 3.229944 2.150831 6.134008 12.303643 3.150048 34 H 3.215906 4.977389 1.977844 8.181067 4.339022 35 H 5.108561 6.101123 3.321215 10.943589 6.142779 36 H 6.974742 8.973190 3.350915 7.706361 8.280840 37 H 6.980433 9.174098 4.069009 5.637113 8.203916 38 H 8.165882 10.403385 5.836398 3.487675 9.236076 39 H 6.665910 8.739681 4.893261 3.488172 7.545789 40 H 5.160394 7.247007 2.520727 5.647836 6.257235 41 H 4.110069 4.392301 4.984840 10.808145 4.448956 42 H 7.002977 6.004057 8.298571 14.987211 6.939157 43 H 6.625257 5.927546 7.431456 14.701549 6.848230 44 H 3.264336 3.970954 4.034998 10.905905 4.128840 45 H 2.521801 4.196691 2.733843 9.136857 3.756412 46 H 5.583600 6.871970 2.968326 9.612899 6.585082 47 H 6.623975 7.853679 3.464496 10.531340 7.699988 48 H 6.029586 6.830813 4.169389 11.308708 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339827 1.550134 0.000000 14 C 4.754946 2.547338 1.559958 0.000000 15 C 5.827331 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956876 2.518777 1.506668 2.483358 17 C 7.216354 4.762584 4.810568 3.914175 4.677896 18 C 6.681227 4.355782 4.268532 3.669723 4.344235 19 C 10.415440 8.933344 8.936723 8.922450 9.254787 20 C 7.408726 5.334216 5.287055 4.936521 5.475388 21 C 8.397919 6.367231 6.524145 6.143339 6.765163 22 C 9.284925 7.447103 7.593985 7.342803 7.879504 23 C 9.286094 7.636788 7.628236 7.536892 7.918294 24 C 8.403407 6.804542 6.607638 6.599921 6.859369 25 C 7.418861 5.607399 5.350660 5.237014 5.548730 26 C 3.205135 2.506590 1.523980 2.531172 3.006429 27 C 3.593354 3.568863 2.536984 3.623737 3.675326 28 C 4.221532 4.698876 3.806982 4.768851 4.683658 29 C 4.521241 5.054503 4.348132 5.121316 5.137263 30 C 4.213688 4.367950 3.843130 4.414485 4.679710 31 C 3.558008 3.090515 2.553822 3.112266 3.643409 32 H 3.132517 4.460998 5.181550 6.618916 7.568534 33 H 1.081515 2.856768 3.538019 4.810384 5.840118 34 H 4.350088 2.645666 1.931016 2.509190 3.071345 35 H 4.876542 2.762279 2.165304 1.092975 2.159884 36 H 8.138797 5.719123 5.868518 4.950107 5.679083 37 H 8.633271 6.514525 6.807217 6.304202 7.042448 38 H 10.123839 8.306818 8.554097 8.274233 8.860567 39 H 8.658372 7.268998 6.956774 7.080155 7.202041 40 H 6.865506 5.126914 4.638728 4.612702 4.771608 41 H 3.907193 3.820872 2.739721 3.875048 3.818975 42 H 5.344882 6.099529 5.431069 6.173095 6.106322 43 H 4.866574 5.044453 4.688200 5.085142 5.396899 44 H 2.735800 1.091203 2.188984 2.810394 4.234236 45 H 3.311977 1.091438 2.178579 2.765555 4.189094 46 H 6.001775 4.198311 2.769941 2.164907 1.091999 47 H 6.785681 4.710341 3.502143 2.169614 1.092012 48 H 5.788107 4.239774 2.812166 2.173159 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774164 2.455045 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939395 3.765115 2.454976 2.421167 25 C 4.155720 3.758912 2.487246 3.722104 1.400458 26 C 3.861016 6.236309 5.758708 10.319299 6.777345 27 C 4.886681 7.252466 6.585219 10.595934 7.417485 28 C 6.136731 8.537701 7.935273 11.943173 8.798836 29 C 6.574813 8.974360 8.560527 12.967542 9.573610 30 C 5.854534 8.179462 7.946963 12.750063 9.092421 31 C 4.506648 6.814101 6.585694 11.490373 7.752084 32 H 6.803328 8.041404 7.145978 9.020273 7.254864 33 H 5.688025 7.593477 7.199370 11.311982 8.078399 34 H 2.488809 4.244436 3.228604 7.126980 3.829409 35 H 2.120834 4.259164 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818129 2.734840 2.724671 4.588556 2.160833 38 H 6.861863 5.068367 4.649395 2.673601 3.405610 39 H 6.185299 5.879647 4.636447 2.673582 3.405820 40 H 3.776322 4.027468 2.685805 4.597539 2.150717 41 H 4.924842 7.180328 6.336990 9.863336 6.983865 42 H 7.639943 10.041101 9.638631 13.992598 10.647012 43 H 6.488373 8.720228 8.631109 13.624525 9.850647 44 H 3.342829 5.069594 4.941418 9.816867 6.063102 45 H 2.571806 3.923467 3.506001 8.053142 4.429681 46 H 2.756898 4.791132 4.174008 8.553727 5.068479 47 H 2.695048 4.494704 4.395782 9.426838 5.581147 48 H 3.437680 5.711733 5.399113 10.229171 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038178 9.086525 9.048278 7.955077 6.740147 27 C 8.738891 9.656889 9.422234 8.215496 7.123170 28 C 10.120803 11.042769 10.790429 9.565335 8.493499 29 C 10.854732 11.875775 11.752156 10.585353 9.433377 30 C 10.305501 11.423944 11.461628 10.390975 9.153339 31 C 8.942572 10.082174 10.175548 9.153867 7.886922 32 H 8.055108 8.510740 8.220124 7.432341 6.915296 33 H 9.090246 10.064972 10.129799 9.235293 8.168598 34 H 5.154740 6.041347 5.872633 4.756431 3.573414 35 H 6.798249 8.069780 8.394586 7.545726 6.169664 36 H 2.924825 4.245388 5.261215 5.280077 4.283753 37 H 1.084662 2.135824 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129835 8.761515 7.499704 6.508637 42 H 11.934023 12.945464 12.795717 11.609537 10.477794 43 H 11.013567 12.184066 12.307443 11.285909 10.016252 44 H 7.009776 8.170553 8.489864 7.732939 6.498061 45 H 5.365068 6.456367 6.741787 6.029288 4.846803 46 H 6.425260 7.410925 7.280214 6.125170 4.893785 47 H 6.780468 7.934140 8.075852 7.110729 5.798479 48 H 7.825598 8.926433 8.915818 7.805259 6.523443 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532955 5.462922 6.244234 7.014421 7.069459 33 H 3.045256 3.540189 3.908214 3.884738 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743046 4.022254 4.969793 5.021809 4.066067 36 H 7.287367 8.326460 9.605256 10.008544 9.167175 37 H 8.326627 9.166143 10.530129 11.147980 10.475029 38 H 10.060490 10.675869 12.061989 12.863609 12.365168 39 H 8.191604 8.269779 9.571465 10.685902 10.631816 40 H 5.930605 6.197815 7.548606 8.540412 8.353451 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746684 3.990762 4.917890 4.969551 4.035287 45 H 3.457257 4.471180 5.688349 6.113847 5.417629 46 H 3.347386 3.694089 4.800127 5.516420 5.289816 47 H 4.007577 4.730943 5.656618 5.990074 5.435391 48 H 2.667836 3.178192 3.938663 4.280917 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375669 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967803 4.926331 0.000000 35 H 2.796753 7.125197 4.719870 3.514822 0.000000 36 H 7.805899 8.862613 8.517827 5.285143 5.201970 37 H 9.093516 8.520121 9.255266 5.683795 6.805553 38 H 11.009780 9.279377 10.905259 7.065411 8.938878 39 H 9.467391 7.467629 9.521272 5.037045 8.088449 40 H 7.143334 6.520990 7.581710 2.782614 5.628285 41 H 3.371846 5.124651 4.129479 3.185816 4.516370 42 H 3.388286 7.772729 4.646754 6.937084 6.028557 43 H 2.134558 7.862655 3.941969 6.556737 4.534213 44 H 2.799885 5.165123 2.693956 3.631329 2.579790 45 H 4.099201 4.604728 3.798473 2.526331 3.094629 46 H 4.288381 7.320196 6.177604 2.623589 3.062939 47 H 4.441997 8.546104 6.759274 3.893381 2.514764 48 H 3.111573 7.776585 5.647232 3.725152 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304588 0.000000 38 H 4.709079 2.464151 0.000000 39 H 6.294500 4.960164 4.302347 0.000000 40 H 4.753801 4.298222 4.959740 2.479161 0.000000 41 H 8.257101 8.866428 10.171794 7.449266 5.535761 42 H 11.070755 12.231063 13.937644 11.671071 9.565501 43 H 9.656060 11.097400 13.092080 11.580998 9.260661 44 H 5.955595 7.009323 8.973187 8.261308 6.070327 45 H 4.829164 5.474980 7.277839 6.600986 4.538308 46 H 5.804337 6.860889 8.438119 6.353309 4.009208 47 H 5.388486 6.968734 8.867390 7.527513 5.133078 48 H 6.710695 8.105396 9.918126 8.070754 5.680633 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966871 4.506957 0.000000 45 H 4.552401 7.169273 6.066821 1.778052 0.000000 46 H 3.522578 6.479406 6.126612 4.755406 4.377778 47 H 4.895915 6.910534 6.020036 4.915176 4.848632 48 H 3.518314 5.183443 4.621816 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722483 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907290658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3090. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2582 2510. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3090. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3397 3270. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000002908 -0.000001255 2 9 -0.000000891 -0.000001369 -0.000000307 3 9 0.000001050 0.000002865 0.000000882 4 8 0.000000417 0.000000824 0.000000132 5 7 -0.000001619 0.000000940 0.000000694 6 7 -0.000002019 0.000001100 0.000001169 7 7 -0.000003174 0.000002220 0.000001634 8 7 0.000000655 -0.000000946 -0.000000342 9 7 0.000001365 0.000001216 0.000000250 10 6 -0.000002749 0.000002241 0.000001697 11 6 -0.000002344 0.000001362 0.000001147 12 6 -0.000001677 -0.000000359 0.000000376 13 6 -0.000000034 0.000000026 -0.000000013 14 6 0.000000405 -0.000001217 -0.000000627 15 6 0.000001907 -0.000000830 -0.000000868 16 6 0.000000370 -0.000001465 -0.000000831 17 6 0.000000241 -0.000002607 -0.000001195 18 6 0.000000492 -0.000001527 -0.000000713 19 6 0.000000987 0.000000860 -0.000000150 20 6 0.000000607 -0.000000882 -0.000000600 21 6 0.000000207 -0.000001376 -0.000000679 22 6 0.000000530 -0.000000905 -0.000000433 23 6 0.000000947 0.000000234 -0.000000248 24 6 0.000001435 0.000000641 0.000000089 25 6 0.000001115 0.000000181 -0.000000226 26 6 -0.000000108 0.000000410 0.000000263 27 6 0.000000594 0.000001482 0.000000298 28 6 0.000000526 0.000001785 0.000000714 29 6 0.000000019 0.000001170 0.000000483 30 6 -0.000000399 0.000000103 0.000000078 31 6 -0.000000641 -0.000000232 0.000000135 32 1 -0.000002795 0.000002918 0.000001967 33 1 -0.000002553 0.000000723 0.000001120 34 1 0.000000485 0.000000556 0.000000170 35 1 0.000000129 -0.000001739 -0.000000759 36 1 0.000000032 -0.000003262 -0.000001341 37 1 -0.000000255 -0.000002234 -0.000000853 38 1 0.000000065 -0.000001240 -0.000000547 39 1 0.000001781 0.000001563 0.000000134 40 1 0.000001503 0.000000548 -0.000000201 41 1 0.000000864 0.000001989 0.000000589 42 1 0.000000110 0.000001486 0.000000577 43 1 -0.000000790 -0.000000472 0.000000031 44 1 -0.000001833 -0.000000886 0.000000151 45 1 -0.000001431 -0.000000551 0.000000194 46 1 0.000002243 -0.000000228 -0.000000703 47 1 0.000002254 -0.000001612 -0.000001298 48 1 0.000001922 -0.000000593 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001242 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 0.000000068 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 27 104 DE= 1.36D-12 DEPred=-7.32D-12 R=-1.86D-01 Trust test=-1.86D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 Eigenvalues --- 0.00146 0.00263 0.00283 0.00362 0.00585 Eigenvalues --- 0.00730 0.00945 0.01013 0.01391 0.01643 Eigenvalues --- 0.01773 0.01813 0.01944 0.02038 0.02103 Eigenvalues --- 0.02148 0.02153 0.02176 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02222 0.02234 0.02247 Eigenvalues --- 0.02262 0.02270 0.02274 0.02310 0.02411 Eigenvalues --- 0.02493 0.02976 0.03202 0.03907 0.04572 Eigenvalues --- 0.04951 0.05002 0.05204 0.05413 0.05575 Eigenvalues --- 0.05661 0.05904 0.06729 0.06986 0.07460 Eigenvalues --- 0.07687 0.08517 0.08774 0.09425 0.12755 Eigenvalues --- 0.14081 0.15366 0.15654 0.15961 0.15974 Eigenvalues --- 0.15979 0.15984 0.15994 0.16000 0.16005 Eigenvalues --- 0.16014 0.16047 0.16241 0.17260 0.17979 Eigenvalues --- 0.19060 0.19874 0.20977 0.21934 0.22008 Eigenvalues --- 0.22435 0.22939 0.23126 0.23582 0.23721 Eigenvalues --- 0.24116 0.24624 0.24777 0.24840 0.24913 Eigenvalues --- 0.25070 0.25232 0.25912 0.26557 0.27166 Eigenvalues --- 0.27973 0.29454 0.30098 0.30591 0.30913 Eigenvalues --- 0.33359 0.33866 0.34342 0.34568 0.34590 Eigenvalues --- 0.34679 0.34718 0.34955 0.35380 0.35489 Eigenvalues --- 0.35507 0.35526 0.35546 0.35586 0.35607 Eigenvalues --- 0.35700 0.36002 0.36245 0.36674 0.37511 Eigenvalues --- 0.39049 0.39537 0.39743 0.42143 0.42534 Eigenvalues --- 0.42996 0.44024 0.45638 0.45826 0.46197 Eigenvalues --- 0.46729 0.46916 0.47142 0.47506 0.47583 Eigenvalues --- 0.48095 0.49285 0.49810 0.50761 0.52189 Eigenvalues --- 0.52740 0.53525 0.54256 0.56252 0.59946 Eigenvalues --- 0.64787 0.68173 1.29890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.04674291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45689874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 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0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.377293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963013 7.947843 6.665235 2 9 0 -2.011086 10.803285 2.889615 3 9 0 2.350940 9.528691 -0.056987 4 8 0 1.107019 8.410705 4.442775 5 7 0 1.133984 11.171132 5.057319 6 7 0 2.182983 10.901981 5.860188 7 7 0 2.700871 12.556655 4.412169 8 7 0 -0.483136 7.355948 6.490740 9 7 0 3.712751 4.224451 12.038970 10 6 0 3.095331 11.756958 5.438401 11 6 0 1.461323 12.153722 4.199000 12 6 0 -0.086783 10.393096 5.138055 13 6 0 -0.044951 9.172882 4.182941 14 6 0 -1.330279 8.308139 4.366302 15 6 0 -1.303724 7.079556 3.447145 16 6 0 -1.463337 7.861023 5.798933 17 6 0 -2.194663 7.256155 8.036034 18 6 0 -0.876017 7.013163 7.769762 19 6 0 2.938078 4.697809 11.320202 20 6 0 0.107446 6.424293 8.696810 21 6 0 -0.143004 6.371726 10.074297 22 6 0 0.779596 5.803413 10.938322 23 6 0 1.975738 5.285380 10.427481 24 6 0 2.242362 5.339958 9.055135 25 6 0 1.310121 5.907362 8.199178 26 6 0 0.061346 9.664370 2.744311 27 6 0 1.175575 9.352829 1.966136 28 6 0 1.266268 9.841967 0.672081 29 6 0 0.287219 10.640518 0.103485 30 6 0 -0.829291 10.957348 0.870821 31 6 0 -0.919824 10.467435 2.162858 32 1 0 4.075944 11.809905 5.889622 33 1 0 0.773188 12.537899 3.458357 34 1 0 0.973112 7.974696 5.303978 35 1 0 -2.195467 8.928501 4.118929 36 1 0 -2.751162 7.051751 8.938627 37 1 0 -1.057088 6.792227 10.479417 38 1 0 0.584378 5.765855 12.003949 39 1 0 3.171313 4.937192 8.667593 40 1 0 1.505739 5.947108 7.133912 41 1 0 1.965758 8.735911 2.374025 42 1 0 0.400661 11.001994 -0.911398 43 1 0 -1.628458 11.578196 0.483457 44 1 0 -0.935177 11.038179 4.903919 45 1 0 -0.171144 10.053145 6.171764 46 1 0 -0.415879 6.478988 3.655737 47 1 0 -2.191664 6.465492 3.611390 48 1 0 -1.283256 7.386179 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828563 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660336 4.226029 4.800531 0.000000 5 N 5.455307 3.837410 5.507697 2.828135 0.000000 6 N 5.988014 5.140452 6.076767 3.061570 1.348124 7 N 7.641795 5.253095 5.409656 4.441869 2.188842 8 N 2.555499 5.214102 7.458252 2.799154 4.384677 9 N 9.343795 12.639385 13.277865 9.056310 10.180858 10 C 7.260717 5.786303 5.976503 4.017719 2.082138 11 C 6.583805 3.949150 5.078941 3.767643 1.345119 12 C 4.072375 2.987754 5.803288 2.416289 1.449873 13 C 4.022138 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978231 5.882738 2.440653 3.840159 15 C 3.723341 3.831104 5.624391 2.928296 5.027531 16 C 1.734083 4.173855 7.184819 2.957709 4.272340 17 C 1.716941 6.253116 9.556355 5.014539 5.939670 18 C 2.539520 6.282455 8.831712 4.117572 5.355946 19 C 8.188670 11.525877 12.374271 8.027289 9.185988 20 C 3.984497 7.575438 9.555079 4.800187 6.068950 21 C 4.696626 8.645698 10.900876 6.118336 7.059395 22 C 6.071653 9.877666 11.715103 7.006947 7.970206 23 C 6.755329 10.156843 11.316826 6.807278 8.011821 24 C 6.293537 9.271105 10.029359 5.656178 7.156369 25 C 4.977571 7.949335 9.075329 4.518687 6.132664 26 C 5.240883 2.369222 3.620487 2.355820 2.961568 27 C 6.417432 3.620973 2.346366 2.650668 3.586554 28 C 7.575779 4.072179 1.343947 4.036336 4.584157 29 C 7.801991 3.615414 2.349650 4.947077 5.053616 30 C 6.869143 2.344334 3.607736 4.795158 4.628921 31 C 5.549268 1.353449 4.062862 3.679165 3.618180 32 H 8.066228 6.860412 6.598616 4.739456 3.123442 33 H 6.731410 3.329344 4.888996 4.256085 2.134223 34 H 4.164952 4.768176 5.749197 0.974528 3.209972 35 H 2.834518 2.249450 6.202284 3.358483 4.122525 36 H 2.452789 7.156274 10.634272 6.078240 6.864999 37 H 4.417690 8.637348 11.406958 6.613915 7.305802 38 H 6.771036 10.732344 12.757189 8.027437 8.819000 39 H 7.120632 9.728994 9.893087 5.845997 7.486440 40 H 4.918571 7.346057 8.077817 3.670218 5.633903 41 H 6.582425 4.511668 2.585862 2.263387 3.717824 42 H 8.834450 4.505964 2.589251 5.990066 6.015975 43 H 7.292111 2.556656 4.508675 5.761253 5.358825 44 H 4.094452 2.295686 6.139031 3.359589 2.079094 45 H 3.531338 3.836743 6.740423 2.705682 2.048229 46 H 4.207434 4.672384 5.544393 2.582669 5.136411 47 H 3.481136 4.401138 6.593590 3.918720 5.940849 48 H 4.619314 3.528042 4.881544 3.307599 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481086 6.442492 0.000000 9 N 9.225343 11.340971 7.628539 0.000000 10 C 1.319571 1.359510 5.769032 10.034310 0.000000 11 C 2.201634 1.320710 5.661415 11.375738 2.088905 12 C 2.435627 3.602626 3.348300 10.005562 3.475080 13 C 3.281254 4.363714 2.969712 10.016212 4.256172 14 C 4.615487 5.856805 2.477408 10.048805 5.712248 15 C 5.708838 6.853223 3.164368 10.350657 6.722713 16 C 4.748350 6.427496 1.301726 8.885641 6.007474 17 C 6.098372 8.074277 2.308077 7.753210 7.415454 18 C 5.303476 7.402557 1.381215 6.860018 6.611387 19 C 8.299017 10.466071 6.487998 1.157935 9.189771 20 C 5.692449 7.917693 2.466478 5.385867 6.926904 21 C 6.610003 8.854415 3.731791 4.830898 7.808909 22 C 7.331598 9.585835 4.877073 3.508269 8.429498 23 C 7.242191 9.464737 5.082445 2.596090 8.247771 24 C 6.414617 8.593490 4.250727 3.508515 7.415268 25 C 5.583814 7.777449 2.869309 4.832063 6.710189 26 C 3.967582 4.256072 4.434072 11.371727 4.565316 27 C 4.310265 4.309768 5.216407 11.584452 4.639173 28 C 5.374053 4.838995 6.564868 12.913092 5.452566 29 C 6.066457 5.297363 7.223494 13.976981 6.131335 30 C 5.828433 5.249854 6.683815 13.809041 6.074934 31 C 4.846286 4.746964 5.348141 12.568739 5.339806 32 H 2.099642 2.152052 6.401897 9.771669 1.080743 33 H 3.229944 2.150830 6.134029 12.303714 3.150047 34 H 3.215922 4.977431 1.977855 8.181081 4.339053 35 H 5.108564 6.101116 3.321217 10.943591 6.142778 36 H 6.974729 8.973151 3.350914 7.706356 8.280823 37 H 6.980359 9.174005 4.068998 5.637113 8.203839 38 H 8.165852 10.403347 5.836391 3.487674 9.236050 39 H 6.666110 8.739917 4.893268 3.488172 7.546035 40 H 5.160600 7.247229 2.520739 5.647836 6.257468 41 H 4.110034 4.392323 4.984849 10.808165 4.448939 42 H 7.002931 6.004024 8.298577 14.987230 6.939104 43 H 6.625223 5.927500 7.431459 14.701564 6.848184 44 H 3.264340 3.970948 4.034992 10.905920 4.128839 45 H 2.521808 4.196690 2.733853 9.136872 3.756416 46 H 5.583597 6.871998 2.968303 9.612862 6.585093 47 H 6.623976 7.853688 3.464482 10.531310 7.699994 48 H 6.029569 6.830817 4.169375 11.308679 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827343 3.914034 2.551062 1.534592 0.000000 16 C 5.435134 2.956865 2.518774 1.506667 2.483359 17 C 7.216317 4.762546 4.810555 3.914175 4.677912 18 C 6.681231 4.355769 4.268529 3.669721 4.344233 19 C 10.415515 8.933366 8.936735 8.922448 9.254762 20 C 7.408754 5.334216 5.287058 4.936520 5.475377 21 C 8.397884 6.367186 6.524122 6.143331 6.765163 22 C 9.284914 7.447073 7.593969 7.342796 7.879498 23 C 9.286158 7.636805 7.628246 7.536890 7.918272 24 C 8.403538 6.804604 6.607676 6.599925 6.859335 25 C 7.418982 5.607461 5.350701 5.237019 5.548697 26 C 3.205141 2.506589 1.523980 2.531173 3.006436 27 C 3.593374 3.568862 2.536984 3.623739 3.675335 28 C 4.221542 4.698874 3.806982 4.768853 4.683669 29 C 4.521233 5.054501 4.348132 5.121318 5.137276 30 C 4.213668 4.367949 3.843130 4.414486 4.679723 31 C 3.557991 3.090515 2.553822 3.112267 3.643419 32 H 3.132516 4.460998 5.181547 6.618921 7.568535 33 H 1.081515 2.856767 3.538038 4.810386 5.840137 34 H 4.350125 2.645669 1.931017 2.509189 3.071333 35 H 4.876533 2.762282 2.165304 1.092975 2.159884 36 H 8.138746 5.719078 5.868503 4.950108 5.679104 37 H 8.633172 6.514437 6.807169 6.304188 7.042459 38 H 10.123789 8.306764 8.554067 8.274223 8.860566 39 H 8.658562 7.269093 6.956833 7.080163 7.201996 40 H 6.865693 5.127024 4.638802 4.612713 4.771558 41 H 3.907227 3.820870 2.739721 3.875051 3.818981 42 H 5.344872 6.099527 5.431069 6.173097 6.106336 43 H 4.866543 5.044453 4.688199 5.085143 5.396912 44 H 2.735791 1.091203 2.188983 2.810384 4.234232 45 H 3.311973 1.091438 2.178579 2.765562 4.189095 46 H 6.001802 4.198310 2.769945 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024241 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758707 10.319313 6.777350 27 C 4.886684 7.252463 6.585222 10.595951 7.417493 28 C 6.136734 8.537698 7.935276 11.943191 8.798844 29 C 6.574812 8.974351 8.560527 12.967559 9.573615 30 C 5.854531 8.179447 7.946959 12.750077 9.092424 31 C 4.506643 6.814084 6.585689 11.490385 7.752085 32 H 6.803347 8.041408 7.146019 9.020413 7.254937 33 H 5.688015 7.593424 7.199361 11.312046 8.078415 34 H 2.488812 4.244435 3.228608 7.126993 3.829417 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209955 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597540 2.150716 41 H 4.924847 7.180330 6.336997 9.863355 6.983876 42 H 7.639943 10.041094 9.638631 13.992615 10.647018 43 H 6.488369 8.720210 8.631103 13.624538 9.850647 44 H 3.342802 5.069533 4.941388 9.816877 6.063088 45 H 2.571802 3.923428 3.505986 8.053155 4.429677 46 H 2.756896 4.791144 4.173999 8.553692 5.068459 47 H 2.695053 4.494734 4.395786 9.426810 5.581138 48 H 3.437681 5.711748 5.399110 10.229143 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086511 9.048290 7.955116 6.740187 27 C 8.738873 9.656877 9.422249 8.215539 7.123213 28 C 10.120785 11.042757 10.790444 9.565377 8.493541 29 C 10.854711 11.875761 11.752170 10.585393 9.433415 30 C 10.305478 11.423928 11.461639 10.391011 9.153374 31 C 8.942547 10.082157 10.175558 9.153902 7.886956 32 H 8.055112 8.510772 8.220248 7.432544 6.915479 33 H 9.090202 10.064950 10.129850 9.235408 8.168703 34 H 5.154723 6.041336 5.872645 4.756471 3.573461 35 H 6.798243 8.069776 8.394588 7.545734 6.169672 36 H 2.924836 4.245394 5.261210 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326491 9.129825 8.761531 7.499750 6.508684 42 H 11.934004 12.945450 12.795730 11.609577 10.477833 43 H 11.013543 12.184049 12.307452 11.285944 10.016284 44 H 7.009717 8.170510 8.489868 7.732986 6.498105 45 H 5.365017 6.456330 6.741796 6.029342 4.846862 46 H 6.425253 7.410911 7.280182 6.125123 4.893739 47 H 6.780484 7.934145 8.075829 7.110681 5.798431 48 H 7.825595 8.926423 8.915794 7.805225 6.523413 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382213 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532929 5.462884 6.244181 7.014363 7.069409 33 H 3.045283 3.540242 3.908262 3.884763 3.429492 34 H 3.199720 3.616827 5.002711 5.884062 5.638950 35 H 2.743042 4.022251 4.969789 5.021804 4.066062 36 H 7.287354 8.326455 9.605251 10.008533 9.167157 37 H 8.326581 9.166102 10.530087 11.147935 10.474981 38 H 10.060461 10.675842 12.061961 12.863580 12.365137 39 H 8.191664 8.269845 9.571532 10.685965 10.631874 40 H 5.930674 6.197891 7.548678 8.540479 8.353512 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746691 3.990771 4.917900 4.969562 4.035297 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347402 3.694109 4.800152 5.516445 5.289837 47 H 4.007580 4.730949 5.656626 5.990083 5.435398 48 H 2.667840 3.178194 3.938670 4.280930 3.910828 31 32 33 34 35 31 C 0.000000 32 H 6.375633 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967834 4.926369 0.000000 35 H 2.796748 7.125198 4.719854 3.514823 0.000000 36 H 7.805879 8.862609 8.517759 5.285141 5.201968 37 H 9.093468 8.520055 9.255158 5.683758 6.805540 38 H 11.009749 9.279364 10.905200 7.065388 8.938871 39 H 9.467448 7.467909 9.521444 5.037104 8.088462 40 H 7.143395 6.521242 7.581877 2.782707 5.628299 41 H 3.371847 5.124622 4.129541 3.185816 4.516368 42 H 3.388286 7.772663 4.646777 6.937084 6.028552 43 H 2.134558 7.862602 3.941949 6.556737 4.534208 44 H 2.799893 5.165124 2.693941 3.631328 2.579784 45 H 4.099206 4.604734 3.798466 2.526326 3.094647 46 H 4.288398 7.320204 6.177641 2.623573 3.062939 47 H 4.442001 8.546111 6.759282 3.893374 2.514761 48 H 3.111587 7.776570 5.647255 3.725134 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709093 2.464152 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866391 10.171770 7.449337 5.535844 42 H 11.070745 12.231019 13.937614 11.671135 9.565567 43 H 9.656038 11.097350 13.092047 11.581054 9.260718 44 H 5.955525 7.009219 8.973120 8.261388 6.070415 45 H 4.829119 5.474884 7.277778 6.601072 4.538414 46 H 5.804354 6.860894 8.438111 6.353249 4.009141 47 H 5.388524 6.968774 8.867410 7.527444 5.132998 48 H 6.710715 8.105402 9.918121 8.070709 5.680589 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966882 4.506966 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522596 6.479432 6.126633 4.755403 4.377772 47 H 4.895921 6.910543 6.020042 4.915166 4.848636 48 H 3.518309 5.183458 4.621835 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901713829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000018 0.000021 -0.000026 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000002971 -0.000001172 2 9 -0.000001019 -0.000001329 -0.000000228 3 9 0.000000974 0.000002859 0.000000939 4 8 0.000000289 0.000000899 0.000000227 5 7 -0.000002008 0.000000353 0.000000781 6 7 -0.000002156 0.000001660 0.000001154 7 7 -0.000002763 0.000002091 0.000001713 8 7 0.000000676 -0.000000879 -0.000000654 9 7 0.000001336 0.000001251 0.000000179 10 6 -0.000002489 0.000002176 0.000001616 11 6 -0.000002489 0.000001435 0.000001242 12 6 -0.000001552 -0.000000074 0.000000360 13 6 0.000000118 -0.000000115 -0.000000059 14 6 0.000000309 -0.000001282 -0.000000643 15 6 0.000001948 -0.000000814 -0.000000895 16 6 0.000000560 -0.000001389 -0.000000777 17 6 0.000000188 -0.000002633 -0.000001097 18 6 0.000000411 -0.000001479 -0.000000660 19 6 0.000001210 0.000000712 0.000000119 20 6 0.000000669 -0.000000967 -0.000000619 21 6 0.000000188 -0.000001364 -0.000000617 22 6 0.000000193 -0.000000856 -0.000000341 23 6 0.000000981 0.000000229 -0.000000262 24 6 0.000001535 0.000000733 -0.000000172 25 6 0.000001008 0.000000241 -0.000000303 26 6 -0.000000049 0.000000386 0.000000290 27 6 0.000000394 0.000001524 0.000000480 28 6 0.000000645 0.000001811 0.000000489 29 6 0.000000000 0.000001126 0.000000569 30 6 -0.000000465 0.000000119 0.000000093 31 6 -0.000000352 -0.000000326 0.000000043 32 1 -0.000002830 0.000002912 0.000001960 33 1 -0.000002666 0.000000731 0.000000991 34 1 0.000000509 0.000000535 0.000000084 35 1 0.000000131 -0.000001769 -0.000000757 36 1 0.000000003 -0.000003274 -0.000001375 37 1 -0.000000273 -0.000002294 -0.000000867 38 1 0.000000053 -0.000001289 -0.000000538 39 1 0.000001845 0.000001594 0.000000135 40 1 0.000001540 0.000000597 -0.000000171 41 1 0.000000871 0.000001978 0.000000580 42 1 0.000000111 0.000001489 0.000000559 43 1 -0.000000791 -0.000000465 0.000000020 44 1 -0.000001769 -0.000000883 0.000000162 45 1 -0.000001467 -0.000000594 0.000000156 46 1 0.000002225 -0.000000211 -0.000000702 47 1 0.000002272 -0.000001606 -0.000001280 48 1 0.000001918 -0.000000576 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000067 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 27 105 DE= 3.96D-11 DEPred=-4.38D-11 R=-9.04D-01 Trust test=-9.04D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00257 0.00335 0.00412 0.00603 Eigenvalues --- 0.00734 0.00956 0.01062 0.01461 0.01645 Eigenvalues --- 0.01773 0.01815 0.01941 0.02042 0.02102 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02211 0.02222 0.02234 0.02249 Eigenvalues --- 0.02263 0.02269 0.02281 0.02324 0.02411 Eigenvalues --- 0.02493 0.02981 0.03192 0.03910 0.04579 Eigenvalues --- 0.05018 0.05034 0.05252 0.05451 0.05569 Eigenvalues --- 0.05664 0.05910 0.06723 0.06980 0.07663 Eigenvalues --- 0.07794 0.08526 0.08770 0.09442 0.12772 Eigenvalues --- 0.14422 0.15376 0.15629 0.15961 0.15976 Eigenvalues --- 0.15983 0.15989 0.15995 0.16000 0.16006 Eigenvalues --- 0.16018 0.16052 0.16229 0.17289 0.18038 Eigenvalues --- 0.19104 0.20114 0.21458 0.21991 0.22052 Eigenvalues --- 0.22505 0.22954 0.23126 0.23626 0.23729 Eigenvalues --- 0.24145 0.24616 0.24782 0.24842 0.24926 Eigenvalues --- 0.25071 0.25251 0.25902 0.26644 0.27094 Eigenvalues --- 0.27962 0.29427 0.30337 0.30658 0.30982 Eigenvalues --- 0.33370 0.33945 0.34492 0.34568 0.34640 Eigenvalues --- 0.34703 0.34740 0.34957 0.35382 0.35490 Eigenvalues --- 0.35508 0.35532 0.35548 0.35606 0.35613 Eigenvalues --- 0.35697 0.36003 0.36294 0.36689 0.37706 Eigenvalues --- 0.38975 0.39620 0.39916 0.42195 0.42532 Eigenvalues --- 0.43040 0.43954 0.45632 0.45822 0.46195 Eigenvalues --- 0.46932 0.47015 0.47282 0.47468 0.47597 Eigenvalues --- 0.48099 0.49439 0.49947 0.51588 0.52547 Eigenvalues --- 0.52847 0.53547 0.54248 0.56245 0.59942 Eigenvalues --- 0.64730 0.68100 1.29939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.52017349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53371279D-03 Quartic linear search produced a step of -0.76688. Iteration 1 RMS(Cart)= 0.00005627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 -0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 -0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 -0.00000 0.00000 2.10272 A56 2.09409 0.00000 -0.00000 0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 -0.00000 0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 0.00000 2.08659 A61 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09375 A62 2.10285 0.00000 -0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 -0.00000 0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 -0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 -0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 -0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 -0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 -0.00000 0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 -0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 -0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12094 -0.00000 -0.00001 0.00000 -0.00001 3.12093 D3 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 0.00000 -0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 -0.00000 -0.00001 -0.00001 1.23791 D6 -0.88181 -0.00000 -0.00000 -0.00001 -0.00001 -0.88182 D7 -2.98004 0.00000 -0.00000 -0.00001 -0.00001 -2.98005 D8 0.00619 -0.00000 -0.00000 0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 -0.00000 0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 -0.00000 0.00000 -0.00741 D11 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 0.00000 0.00000 -0.00000 0.00000 -3.07927 D13 0.07109 -0.00000 0.00000 -0.00000 -0.00000 0.07109 D14 -1.57163 -0.00000 -0.00002 0.00000 -0.00001 -1.57165 D15 2.57337 -0.00000 -0.00002 0.00000 -0.00001 2.57335 D16 0.52076 -0.00000 -0.00002 0.00000 -0.00002 0.52075 D17 1.49334 -0.00000 -0.00002 0.00001 -0.00001 1.49333 D18 -0.64484 0.00000 -0.00002 0.00001 -0.00001 -0.64485 D19 -2.69745 -0.00000 -0.00002 0.00001 -0.00001 -2.69746 D20 -0.00318 0.00000 0.00000 -0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D23 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 -0.00000 0.00000 -0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12765 0.00000 0.00001 -0.00000 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0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 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 0.000056 0.000004 NO Predicted change in Energy=-9.260164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947785 6.665218 2 9 0 -2.011082 10.803308 2.889625 3 9 0 2.350914 9.528668 -0.057001 4 8 0 1.107002 8.410689 4.442764 5 7 0 1.134012 11.171102 5.057329 6 7 0 2.182993 10.901936 5.860215 7 7 0 2.700939 12.556584 4.412188 8 7 0 -0.483143 7.355966 6.490741 9 7 0 3.712785 4.224538 12.038982 10 6 0 3.095367 11.756888 5.438434 11 6 0 1.461385 12.153676 4.199005 12 6 0 -0.086773 10.393093 5.138054 13 6 0 -0.044960 9.172880 4.182938 14 6 0 -1.330297 8.308152 4.366304 15 6 0 -1.303768 7.079578 3.447133 16 6 0 -1.463350 7.861022 5.798930 17 6 0 -2.194682 7.256101 8.036016 18 6 0 -0.876026 7.013152 7.769755 19 6 0 2.938105 4.697879 11.320210 20 6 0 0.107444 6.424301 8.696806 21 6 0 -0.143038 6.371670 10.074285 22 6 0 0.779571 5.803377 10.938313 23 6 0 1.975755 5.285429 10.427485 24 6 0 2.242412 5.340072 9.055148 25 6 0 1.310161 5.907454 8.199187 26 6 0 0.061335 9.664370 2.744309 27 6 0 1.175557 9.352817 1.966127 28 6 0 1.266250 9.841957 0.672073 29 6 0 0.287207 10.640520 0.103484 30 6 0 -0.829295 10.957363 0.870826 31 6 0 -0.919827 10.467448 2.162862 32 1 0 4.075974 11.809818 5.889668 33 1 0 0.773269 12.537861 3.458347 34 1 0 0.973098 7.974689 5.303973 35 1 0 -2.195480 8.928528 4.118945 36 1 0 -2.751186 7.051672 8.938600 37 1 0 -1.057156 6.792104 10.479397 38 1 0 0.584327 5.765768 12.003934 39 1 0 3.171395 4.937371 8.667615 40 1 0 1.505806 5.947250 7.133928 41 1 0 1.965734 8.735889 2.374011 42 1 0 0.400649 11.001997 -0.911399 43 1 0 -1.628456 11.578221 0.483466 44 1 0 -0.935151 11.038195 4.903915 45 1 0 -0.171148 10.053142 6.171762 46 1 0 -0.415924 6.479000 3.655705 47 1 0 -2.191711 6.465520 3.611386 48 1 0 -1.283316 7.386211 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828596 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660345 4.226029 4.800530 0.000000 5 N 5.455356 3.837424 5.507704 2.828126 0.000000 6 N 5.988045 5.140467 6.076801 3.061574 1.348124 7 N 7.641846 5.253124 5.409662 4.441848 2.188842 8 N 2.555499 5.214096 7.458247 2.799144 4.384645 9 N 9.343796 12.639367 13.277850 9.056295 10.180781 10 C 7.260754 5.786325 5.976536 4.017711 2.082138 11 C 6.583863 3.949177 5.078929 3.767620 1.345119 12 C 4.072427 2.987754 5.803288 2.416289 1.449873 13 C 4.022158 2.862969 4.883020 1.405511 2.479400 14 C 2.842660 2.978230 5.882738 2.440653 3.840158 15 C 3.723309 3.831094 5.624385 2.928302 5.027531 16 C 1.734084 4.173861 7.184817 2.957707 4.272340 17 C 1.716941 6.253137 9.556356 5.014544 5.939698 18 C 2.539520 6.282460 8.831709 4.117570 5.355937 19 C 8.188671 11.525861 12.374258 8.027276 9.185916 20 C 3.984498 7.575435 9.555072 4.800180 6.068917 21 C 4.696624 8.645712 10.900890 6.118351 7.059409 22 C 6.071651 9.877673 11.715112 7.006957 7.970199 23 C 6.755330 10.156830 11.316814 6.807266 8.011758 24 C 6.293540 9.271075 10.029326 5.656141 7.156257 25 C 4.977574 7.949307 9.075296 4.518646 6.132559 26 C 5.240900 2.369222 3.620487 2.355820 2.961576 27 C 6.417441 3.620973 2.346366 2.650667 3.586560 28 C 7.575788 4.072179 1.343947 4.036335 4.584166 29 C 7.802005 3.615414 2.349650 4.947076 5.053629 30 C 6.869163 2.344334 3.607736 4.795158 4.628937 31 C 5.549291 1.353449 4.062862 3.679165 3.618193 32 H 8.066256 6.860436 6.598663 4.739452 3.123442 33 H 6.731479 3.329374 4.888955 4.256055 2.134223 34 H 4.164959 4.768175 5.749197 0.974529 3.209950 35 H 2.834522 2.249451 6.202289 3.358482 4.122525 36 H 2.452788 7.156300 10.634274 6.078247 6.865037 37 H 4.417686 8.637382 11.406989 6.613949 7.305865 38 H 6.771033 10.732361 12.757210 8.027458 8.819020 39 H 7.120636 9.728949 9.893034 5.845940 7.486287 40 H 4.918577 7.346013 8.077761 3.670141 5.633749 41 H 6.582429 4.511668 2.585862 2.263386 3.717825 42 H 8.834463 4.505964 2.589252 5.990065 6.015989 43 H 7.292135 2.556657 4.508675 5.761253 5.358842 44 H 4.094527 2.295684 6.139021 3.359589 2.079095 45 H 3.531385 3.836735 6.740427 2.705689 2.048228 46 H 4.207409 4.672370 5.544371 2.582671 5.136406 47 H 3.481083 4.401133 6.593587 3.918722 5.940848 48 H 4.619284 3.528023 4.881547 3.307613 5.218791 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481042 6.442451 0.000000 9 N 9.225240 11.340846 7.628540 0.000000 10 C 1.319571 1.359510 5.768985 10.034178 0.000000 11 C 2.201634 1.320710 5.661383 11.375644 2.088905 12 C 2.435626 3.602626 3.348284 10.005524 3.475080 13 C 3.281260 4.363710 2.969703 10.016195 4.256174 14 C 4.615484 5.856803 2.477410 10.048809 5.712245 15 C 5.708843 6.853218 3.164390 10.350696 6.722715 16 C 4.748340 6.427492 1.301726 8.885642 6.007465 17 C 6.098382 8.074302 2.308076 7.753211 7.415466 18 C 5.303450 7.402538 1.381215 6.860019 6.611358 19 C 8.298919 10.465957 6.487999 1.157935 9.189647 20 C 5.692395 7.917642 2.466479 5.385868 6.926842 21 C 6.610001 8.854417 3.731795 4.830899 7.808902 22 C 7.331574 9.585810 4.877076 3.508269 8.429464 23 C 7.242103 9.464639 5.082446 2.596090 8.247663 24 C 6.414473 8.593333 4.250725 3.508515 7.415098 25 C 5.583679 7.777309 2.869305 4.832063 6.710036 26 C 3.967602 4.256081 4.434065 11.371710 4.565335 27 C 4.310292 4.309770 5.216400 11.584437 4.639196 28 C 5.374086 4.839007 6.564863 12.913077 5.452598 29 C 6.066489 5.297389 7.223488 13.976964 6.131373 30 C 5.828460 5.249886 6.683810 13.809023 6.074969 31 C 4.846307 4.746989 5.348135 12.568722 5.339833 32 H 2.099642 2.152052 6.401846 9.771511 1.080743 33 H 3.229944 2.150831 6.134004 12.303632 3.150048 34 H 3.215902 4.977396 1.977846 8.181068 4.339024 35 H 5.108560 6.101122 3.321215 10.943588 6.142778 36 H 6.974747 8.973189 3.350914 7.706359 8.280845 37 H 6.980410 9.174068 4.069005 5.637112 8.203891 38 H 8.165858 10.403356 5.836396 3.487674 9.236050 39 H 6.665918 8.739701 4.893264 3.488173 7.545806 40 H 5.160411 7.247034 2.520732 5.647836 6.257259 41 H 4.110059 4.392312 4.984842 10.808151 4.448954 42 H 7.002965 6.004053 8.298573 14.987213 6.939146 43 H 6.625250 5.927538 7.431455 14.701546 6.848221 44 H 3.264337 3.970951 4.034989 10.905889 4.128838 45 H 2.521803 4.196690 2.733833 9.136838 3.756413 46 H 5.583600 6.871981 2.968336 9.612917 6.585088 47 H 6.623975 7.853685 3.464503 10.531355 7.699991 48 H 6.029585 6.830821 4.169395 11.308722 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827337 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956874 2.518776 1.506668 2.483359 17 C 7.216351 4.762581 4.810567 3.914175 4.677899 18 C 6.681223 4.355774 4.268531 3.669723 4.344241 19 C 10.415430 8.933330 8.936720 8.922452 9.254799 20 C 7.408719 5.334205 5.287052 4.936522 5.475397 21 C 8.397898 6.367211 6.524137 6.143338 6.765173 22 C 9.284904 7.447083 7.593977 7.342802 7.879515 23 C 9.286085 7.636775 7.628233 7.536893 7.918305 24 C 8.403412 6.804539 6.607641 6.599925 6.859380 25 C 7.418869 5.607398 5.350664 5.237018 5.548739 26 C 3.205140 2.506589 1.523980 2.531173 3.006430 27 C 3.593362 3.568862 2.536984 3.623738 3.675330 28 C 4.221537 4.698874 3.806982 4.768853 4.683662 29 C 4.521242 5.054501 4.348131 5.121318 5.137266 30 C 4.213686 4.367949 3.843130 4.414486 4.679712 31 C 3.558007 3.090514 2.553822 3.112266 3.643409 32 H 3.132516 4.460998 5.181551 6.618918 7.568538 33 H 1.081515 2.856767 3.538026 4.810386 5.840125 34 H 4.350093 2.645663 1.931015 2.509193 3.071351 35 H 4.876540 2.762277 2.165303 1.092975 2.159884 36 H 8.138794 5.719120 5.868518 4.950107 5.679085 37 H 8.633239 6.514499 6.807204 6.304198 7.042456 38 H 10.123809 8.306793 8.554086 8.274231 8.860578 39 H 8.658387 7.268999 6.956781 7.080161 7.202052 40 H 6.865528 5.126923 4.638739 4.612709 4.771616 41 H 3.907204 3.820870 2.739721 3.875050 3.818979 42 H 5.344881 6.099527 5.431069 6.173097 6.106326 43 H 4.866569 5.044453 4.688200 5.085143 5.396900 44 H 2.735796 1.091203 2.188984 2.810392 4.234234 45 H 3.311975 1.091438 2.178579 2.765556 4.189095 46 H 6.001784 4.198311 2.769941 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239774 2.812167 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861016 6.236308 5.758707 10.319298 6.777344 27 C 4.886683 7.252468 6.585220 10.595938 7.417487 28 C 6.136733 8.537702 7.935274 11.943176 8.798838 29 C 6.574813 8.974360 8.560527 12.967544 9.573610 30 C 5.854534 8.179460 7.946962 12.750061 9.092420 31 C 4.506647 6.814099 6.585692 11.490370 7.752081 32 H 6.803333 8.041410 7.145981 9.020266 7.254864 33 H 5.688024 7.593469 7.199362 11.311972 8.078390 34 H 2.488812 4.244439 3.228606 7.126980 3.829410 35 H 2.120834 4.259162 4.328746 9.803587 5.703633 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734843 2.724670 4.588556 2.160833 38 H 6.861861 5.068368 4.649394 2.673600 3.405609 39 H 6.185301 5.879644 4.636447 2.673582 3.405819 40 H 3.776325 4.027464 2.685805 4.597539 2.150717 41 H 4.924844 7.180330 6.336993 9.863342 6.983869 42 H 7.639944 10.041101 9.638632 13.992600 10.647013 43 H 6.488373 8.720226 8.631107 13.624522 9.850644 44 H 3.342825 5.069587 4.941407 9.816851 6.063089 45 H 2.571805 3.923464 3.505991 8.053124 4.429666 46 H 2.756900 4.791137 4.174017 8.553745 5.068492 47 H 2.695048 4.494705 4.395788 9.426851 5.581157 48 H 3.437681 5.711734 5.399119 10.229184 6.520916 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038171 9.086519 9.048277 7.955083 6.740154 27 C 8.738887 9.656886 9.422237 8.215505 7.123179 28 C 10.120799 11.042766 10.790432 9.565344 8.493508 29 C 10.854725 11.875769 11.752157 10.585361 9.433385 30 C 10.305493 11.423936 11.461626 10.390980 9.153345 31 C 8.942562 10.082165 10.175545 9.153871 7.886927 32 H 8.055094 8.510724 8.220119 7.432350 6.915309 33 H 9.090223 10.064949 10.129789 9.235298 8.168604 34 H 5.154736 6.041344 5.872633 4.756436 3.573421 35 H 6.798244 8.069776 8.394585 7.545728 6.169666 36 H 2.924828 4.245389 5.261213 5.280073 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326504 9.129835 8.761520 7.499715 6.508648 42 H 11.934018 12.945459 12.795718 11.609546 10.477803 43 H 11.013557 12.184057 12.307440 11.285914 10.016257 44 H 7.009752 8.170529 8.489848 7.732933 6.498057 45 H 5.365045 6.456343 6.741769 6.029279 4.846798 46 H 6.425275 7.410942 7.280230 6.125185 4.893798 47 H 6.780481 7.934154 8.075865 7.110740 5.798487 48 H 7.825607 8.926444 8.915830 7.805271 6.523455 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532952 5.462915 6.244224 7.014409 7.069450 33 H 3.045266 3.540206 3.908229 3.884748 3.429497 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743046 4.022255 4.969794 5.021810 4.066067 36 H 7.287366 8.326461 9.605257 10.008543 9.167173 37 H 8.326615 9.166134 10.530120 11.147968 10.475015 38 H 10.060481 10.675863 12.061982 12.863600 12.365156 39 H 8.191614 8.269793 9.571480 10.685915 10.631826 40 H 5.930618 6.197832 7.548622 8.540428 8.353465 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990762 4.917890 4.969552 4.035287 45 H 3.457257 4.471178 5.688347 6.113845 5.417628 46 H 3.347387 3.694091 4.800130 5.516422 5.289816 47 H 4.007578 4.730947 5.656623 5.990079 5.435394 48 H 2.667838 3.178198 3.938669 4.280921 3.910813 31 32 33 34 35 31 C 0.000000 32 H 6.375663 0.000000 33 H 2.971779 4.165240 0.000000 34 H 4.434365 4.967805 4.926337 0.000000 35 H 2.796752 7.125197 4.719866 3.514824 0.000000 36 H 7.805897 8.862621 8.517818 5.285146 5.201969 37 H 9.093501 8.520099 9.255231 5.683788 6.805545 38 H 11.009767 9.279353 10.905227 7.065406 8.938872 39 H 9.467400 7.467648 9.521287 5.037053 8.088454 40 H 7.143346 6.521016 7.581732 2.782629 5.628291 41 H 3.371846 5.124646 4.129498 3.185817 4.516371 42 H 3.388286 7.772715 4.646763 6.937084 6.028558 43 H 2.134558 7.862645 3.941968 6.556737 4.534213 44 H 2.799886 5.165122 2.693949 3.631326 2.579787 45 H 4.099202 4.604730 3.798470 2.526325 3.094630 46 H 4.288381 7.320202 6.177614 2.623596 3.062939 47 H 4.441998 8.546108 6.759279 3.893386 2.514765 48 H 3.111573 7.776588 5.647241 3.725158 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304597 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753795 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866422 10.171791 7.449282 5.535779 42 H 11.070755 12.231051 13.937635 11.671085 9.565517 43 H 9.656058 11.097384 13.092066 11.581008 9.260673 44 H 5.955588 7.009292 8.973158 8.261308 6.070334 45 H 4.829162 5.474951 7.277811 6.600983 4.538313 46 H 5.804342 6.860902 8.438136 6.353324 4.009219 47 H 5.388487 6.968747 8.867406 7.527522 5.133082 48 H 6.710696 8.105402 9.918136 8.070767 5.680644 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966871 4.506958 0.000000 45 H 4.552399 7.169271 6.066822 1.778052 0.000000 46 H 3.522582 6.479408 6.126612 4.755405 4.377778 47 H 4.895919 6.910539 6.020038 4.915174 4.848632 48 H 3.518320 5.183448 4.621816 4.442184 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907392000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000003 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000010 -0.000022 0.000025 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2430 2175. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000002850 -0.000001189 2 9 -0.000000972 -0.000001324 -0.000000277 3 9 0.000001024 0.000002856 0.000000887 4 8 0.000000388 0.000000840 0.000000251 5 7 -0.000001965 0.000000642 0.000000780 6 7 -0.000002097 0.000001425 0.000001095 7 7 -0.000002852 0.000002196 0.000001648 8 7 0.000000591 -0.000000946 -0.000000528 9 7 0.000001306 0.000001235 0.000000173 10 6 -0.000002615 0.000002187 0.000001664 11 6 -0.000002539 0.000001239 0.000001295 12 6 -0.000001429 -0.000000247 0.000000321 13 6 -0.000000058 0.000000045 0.000000046 14 6 0.000000486 -0.000001176 -0.000000640 15 6 0.000001913 -0.000000844 -0.000000862 16 6 0.000000448 -0.000001477 -0.000000711 17 6 0.000000136 -0.000002660 -0.000001123 18 6 0.000000472 -0.000001438 -0.000000809 19 6 0.000001049 0.000000848 -0.000000080 20 6 0.000000620 -0.000000927 -0.000000558 21 6 0.000000241 -0.000001369 -0.000000591 22 6 0.000000449 -0.000000909 -0.000000465 23 6 0.000000984 0.000000205 -0.000000161 24 6 0.000001379 0.000000728 -0.000000013 25 6 0.000001202 0.000000102 -0.000000265 26 6 -0.000000003 0.000000389 0.000000176 27 6 0.000000482 0.000001479 0.000000467 28 6 0.000000524 0.000001824 0.000000610 29 6 0.000000044 0.000001165 0.000000476 30 6 -0.000000437 0.000000090 0.000000144 31 6 -0.000000476 -0.000000287 0.000000034 32 1 -0.000002784 0.000002926 0.000001978 33 1 -0.000002584 0.000000797 0.000001031 34 1 0.000000484 0.000000548 0.000000079 35 1 0.000000073 -0.000001792 -0.000000780 36 1 0.000000021 -0.000003288 -0.000001358 37 1 -0.000000268 -0.000002230 -0.000000847 38 1 0.000000056 -0.000001244 -0.000000558 39 1 0.000001807 0.000001563 0.000000128 40 1 0.000001515 0.000000564 -0.000000191 41 1 0.000000847 0.000002008 0.000000588 42 1 0.000000112 0.000001483 0.000000573 43 1 -0.000000814 -0.000000469 0.000000029 44 1 -0.000001841 -0.000000933 0.000000156 45 1 -0.000001438 -0.000000531 0.000000162 46 1 0.000002228 -0.000000207 -0.000000697 47 1 0.000002260 -0.000001623 -0.000001311 48 1 0.000001944 -0.000000613 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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 27 106 DE= -6.78D-11 DEPred=-9.26D-12 R= 7.32D+00 Trust test= 7.32D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00152 0.00254 0.00277 0.00338 0.00578 Eigenvalues --- 0.00733 0.00959 0.01001 0.01394 0.01648 Eigenvalues --- 0.01775 0.01813 0.01941 0.02041 0.02103 Eigenvalues --- 0.02148 0.02152 0.02177 0.02197 0.02200 Eigenvalues --- 0.02210 0.02211 0.02224 0.02234 0.02247 Eigenvalues --- 0.02263 0.02270 0.02275 0.02315 0.02409 Eigenvalues --- 0.02493 0.02953 0.03192 0.03891 0.04577 Eigenvalues --- 0.04964 0.05020 0.05207 0.05418 0.05578 Eigenvalues --- 0.05663 0.05898 0.06719 0.06984 0.07490 Eigenvalues --- 0.07672 0.08523 0.08759 0.09430 0.12749 Eigenvalues --- 0.14287 0.15527 0.15569 0.15962 0.15974 Eigenvalues --- 0.15980 0.15992 0.15995 0.16000 0.16008 Eigenvalues --- 0.16019 0.16062 0.16242 0.17428 0.18050 Eigenvalues --- 0.19048 0.20059 0.21354 0.22000 0.22046 Eigenvalues --- 0.22604 0.22944 0.23101 0.23625 0.23941 Eigenvalues --- 0.24107 0.24619 0.24772 0.24819 0.24936 Eigenvalues --- 0.25073 0.25233 0.25903 0.26886 0.27156 Eigenvalues --- 0.27930 0.29438 0.30209 0.30636 0.30951 Eigenvalues --- 0.33383 0.33871 0.34437 0.34570 0.34605 Eigenvalues --- 0.34685 0.34729 0.34953 0.35379 0.35488 Eigenvalues --- 0.35506 0.35526 0.35549 0.35590 0.35606 Eigenvalues --- 0.35689 0.36004 0.36245 0.36684 0.37526 Eigenvalues --- 0.38949 0.39590 0.40020 0.42176 0.42536 Eigenvalues --- 0.43094 0.44037 0.45612 0.45824 0.46168 Eigenvalues --- 0.46815 0.46977 0.47213 0.47485 0.47757 Eigenvalues --- 0.48111 0.49400 0.49862 0.50767 0.52262 Eigenvalues --- 0.52821 0.53544 0.54254 0.56236 0.59947 Eigenvalues --- 0.64688 0.67845 1.30058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.75464978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50754 0.49246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.819928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947818 6.665228 2 9 0 -2.011084 10.803297 2.889620 3 9 0 2.350924 9.528675 -0.056995 4 8 0 1.107011 8.410700 4.442771 5 7 0 1.133998 11.171119 5.057322 6 7 0 2.182987 10.901963 5.860202 7 7 0 2.700907 12.556619 4.412175 8 7 0 -0.483139 7.355959 6.490741 9 7 0 3.712768 4.224491 12.038974 10 6 0 3.095350 11.756925 5.438417 11 6 0 1.461356 12.153699 4.199000 12 6 0 -0.086778 10.393097 5.138054 13 6 0 -0.044955 9.172883 4.182940 14 6 0 -1.330288 8.308146 4.366304 15 6 0 -1.303743 7.079567 3.447142 16 6 0 -1.463343 7.861025 5.798933 17 6 0 -2.194672 7.256131 8.036027 18 6 0 -0.876022 7.013158 7.769759 19 6 0 2.938091 4.697841 11.320205 20 6 0 0.107444 6.424296 8.696809 21 6 0 -0.143024 6.371691 10.074290 22 6 0 0.779580 5.803387 10.938317 23 6 0 1.975746 5.285402 10.427482 24 6 0 2.242388 5.340019 9.055142 25 6 0 1.310142 5.907412 8.199183 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175566 9.352823 1.966132 28 6 0 1.266258 9.841959 0.672076 29 6 0 0.287211 10.640516 0.103484 30 6 0 -0.829294 10.957354 0.870823 31 6 0 -0.919826 10.467441 2.162860 32 1 0 4.075959 11.809864 5.889646 33 1 0 0.773232 12.537878 3.458346 34 1 0 0.973104 7.974695 5.303977 35 1 0 -2.195474 8.928515 4.118936 36 1 0 -2.751174 7.051714 8.938615 37 1 0 -1.057127 6.792154 10.479406 38 1 0 0.584347 5.765798 12.003940 39 1 0 3.171358 4.937290 8.667604 40 1 0 1.505776 5.947188 7.133921 41 1 0 1.965745 8.735900 2.374018 42 1 0 0.400652 11.001990 -0.911400 43 1 0 -1.628458 11.578206 0.483460 44 1 0 -0.935163 11.038190 4.903916 45 1 0 -0.171146 10.053147 6.171763 46 1 0 -0.415899 6.478995 3.655726 47 1 0 -2.191685 6.465506 3.611390 48 1 0 -1.283281 7.386194 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455330 3.837417 5.507701 2.828129 0.000000 6 N 5.988028 5.140459 6.076788 3.061573 1.348124 7 N 7.641820 5.253110 5.409660 4.441856 2.188842 8 N 2.555499 5.214099 7.458249 2.799149 4.384663 9 N 9.343796 12.639377 13.277857 9.056302 10.180823 10 C 7.260734 5.786314 5.976523 4.017714 2.082139 11 C 6.583834 3.949164 5.078935 3.767630 1.345119 12 C 4.072400 2.987753 5.803289 2.416289 1.449873 13 C 4.022147 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723326 3.831100 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272340 17 C 1.716941 6.253127 9.556355 5.014541 5.939685 18 C 2.539520 6.282458 8.831710 4.117571 5.355944 19 C 8.188671 11.525870 12.374264 8.027283 9.185955 20 C 3.984497 7.575437 9.555075 4.800184 6.068937 21 C 4.696625 8.645708 10.900885 6.118345 7.059410 22 C 6.071652 9.877672 11.715109 7.006953 7.970210 23 C 6.755330 10.156837 11.316820 6.807272 8.011793 24 C 6.293539 9.271089 10.029340 5.656158 7.156313 25 C 4.977573 7.949320 9.075310 4.518665 6.132611 26 C 5.240891 2.369221 3.620487 2.355820 2.961572 27 C 6.417436 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584162 29 C 7.801996 3.615414 2.349650 4.947077 5.053623 30 C 6.869152 2.344334 3.607736 4.795158 4.628930 31 C 5.549278 1.353449 4.062862 3.679165 3.618186 32 H 8.066240 6.860424 6.598644 4.739454 3.123442 33 H 6.731445 3.329359 4.888971 4.256066 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209961 35 H 2.834520 2.249450 6.202285 3.358482 4.122527 36 H 2.452788 7.156287 10.634272 6.078243 6.865019 37 H 4.417687 8.637370 11.406977 6.613935 7.305844 38 H 6.771034 10.732357 12.757202 8.027450 8.819019 39 H 7.120635 9.728969 9.893056 5.845965 7.486360 40 H 4.918575 7.346032 8.077785 3.670175 5.633820 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834455 4.505964 2.589252 5.990065 6.015983 43 H 7.292122 2.556657 4.508675 5.761253 5.358834 44 H 4.094489 2.295684 6.139027 3.359589 2.079094 45 H 3.531361 3.836738 6.740426 2.705685 2.048228 46 H 4.207422 4.672379 5.544381 2.582668 5.136407 47 H 3.481113 4.401136 6.593584 3.918720 5.940848 48 H 4.619301 3.528035 4.881540 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442473 0.000000 9 N 9.225296 11.340912 7.628540 0.000000 10 C 1.319571 1.359510 5.769010 10.034247 0.000000 11 C 2.201634 1.320710 5.661401 11.375694 2.088905 12 C 2.435627 3.602626 3.348295 10.005546 3.475080 13 C 3.281258 4.363712 2.969708 10.016204 4.256173 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708840 6.853219 3.164377 10.350673 6.722713 16 C 4.748345 6.427494 1.301726 8.885641 6.007469 17 C 6.098377 8.074291 2.308077 7.753211 7.415460 18 C 5.303465 7.402550 1.381215 6.860018 6.611374 19 C 8.298972 10.466017 6.487999 1.157935 9.189713 20 C 5.692426 7.917671 2.466479 5.385868 6.926876 21 C 6.610010 8.854424 3.731794 4.830899 7.808913 22 C 7.331594 9.585831 4.877075 3.508269 8.429489 23 C 7.242151 9.464691 5.082446 2.596090 8.247720 24 C 6.414545 8.593410 4.250725 3.508515 7.415181 25 C 5.583746 7.777377 2.869306 4.832063 6.710110 26 C 3.967594 4.256076 4.434069 11.371719 4.565326 27 C 4.310281 4.309769 5.216403 11.584444 4.639186 28 C 5.374072 4.839002 6.564865 12.913084 5.452585 29 C 6.066476 5.297377 7.223491 13.976972 6.131356 30 C 5.828449 5.249871 6.683813 13.809032 6.074954 31 C 4.846298 4.746977 5.348138 12.568731 5.339820 32 H 2.099642 2.152052 6.401873 9.771593 1.080743 33 H 3.229944 2.150831 6.134018 12.303676 3.150048 34 H 3.215914 4.977413 1.977850 8.181074 4.339039 35 H 5.108564 6.101121 3.321217 10.943590 6.142780 36 H 6.974739 8.973172 3.350915 7.706359 8.280835 37 H 6.980395 9.174048 4.069003 5.637113 8.203876 38 H 8.165865 10.403363 5.836394 3.487675 9.236061 39 H 6.666011 8.739803 4.893264 3.488173 7.545915 40 H 5.160500 7.247124 2.520734 5.647836 6.257357 41 H 4.110049 4.392316 4.984846 10.808158 4.448948 42 H 7.002951 6.004040 8.298574 14.987222 6.939128 43 H 6.625238 5.927521 7.431457 14.701555 6.848205 44 H 3.264338 3.970950 4.034993 10.905908 4.128838 45 H 2.521804 4.196690 2.733846 9.136859 3.756414 46 H 5.583598 6.871987 2.968316 9.612884 6.585089 47 H 6.623976 7.853685 3.464491 10.531329 7.699992 48 H 6.029576 6.830816 4.169382 11.308696 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762565 4.810561 3.914175 4.677905 18 C 6.681229 4.355774 4.268531 3.669722 4.344235 19 C 10.415476 8.933351 8.936728 8.922449 9.254777 20 C 7.408740 5.334214 5.287056 4.936520 5.475384 21 C 8.397899 6.367205 6.524132 6.143335 6.765165 22 C 9.284917 7.447084 7.593976 7.342800 7.879503 23 C 9.286125 7.636793 7.628240 7.536891 7.918284 24 C 8.403474 6.804572 6.607657 6.599924 6.859354 25 C 7.418924 5.607429 5.350681 5.237017 5.548715 26 C 3.205140 2.506589 1.523979 2.531173 3.006432 27 C 3.593367 3.568862 2.536984 3.623738 3.675330 28 C 4.221539 4.698874 3.806982 4.768852 4.683664 29 C 4.521238 5.054501 4.348131 5.121317 5.137270 30 C 4.213678 4.367949 3.843129 4.414485 4.679717 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538030 4.810385 5.840129 34 H 4.350109 2.645667 1.931016 2.509190 3.071339 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868511 4.950108 5.679094 37 H 8.633217 6.514477 6.807191 6.304195 7.042455 38 H 10.123810 8.306786 8.554080 8.274228 8.860568 39 H 8.658470 7.269044 6.956804 7.080160 7.202020 40 H 6.865604 5.126970 4.638767 4.612709 4.771584 41 H 3.907214 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099528 5.431068 6.173096 6.106329 43 H 4.866557 5.044453 4.688199 5.085142 5.396907 44 H 2.735795 1.091203 2.188984 2.810390 4.234235 45 H 3.311975 1.091438 2.178579 2.765560 4.189095 46 H 6.001792 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319306 6.777347 27 C 4.886683 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537700 7.935275 11.943183 8.798841 29 C 6.574812 8.974355 8.560527 12.967551 9.573612 30 C 5.854531 8.179453 7.946961 12.750070 9.092422 31 C 4.506645 6.814091 6.585690 11.490378 7.752083 32 H 6.803340 8.041409 7.146001 9.020343 7.254903 33 H 5.688019 7.593449 7.199364 11.312012 8.078406 34 H 2.488811 4.244436 3.228607 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027461 2.685804 4.597540 2.150717 41 H 4.924845 7.180330 6.336995 9.863348 6.983872 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720218 8.631105 13.624531 9.850646 44 H 3.342814 5.069562 4.941400 9.816868 6.063092 45 H 2.571804 3.923448 3.505992 8.053143 4.429676 46 H 2.756898 4.791138 4.174004 8.553712 5.068470 47 H 2.695051 4.494720 4.395786 9.426827 5.581145 48 H 3.437681 5.711740 5.399112 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038166 9.086517 9.048284 7.955097 6.740168 27 C 8.738882 9.656884 9.422243 8.215520 7.123194 28 C 10.120794 11.042763 10.790438 9.565359 8.493522 29 C 10.854720 11.875767 11.752163 10.585375 9.433398 30 C 10.305488 11.423934 11.461633 10.390994 9.153357 31 C 8.942557 10.082164 10.175552 9.153885 7.886940 32 H 8.055110 8.510756 8.220187 7.432445 6.915392 33 H 9.090220 10.064957 10.129823 9.235351 8.168652 34 H 5.154731 6.041342 5.872640 4.756452 3.573439 35 H 6.798245 8.069778 8.394587 7.545730 6.169669 36 H 2.924831 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761525 7.499730 6.508663 42 H 11.934013 12.945457 12.795724 11.609559 10.477815 43 H 11.013553 12.184055 12.307447 11.285927 10.016269 44 H 7.009741 8.170526 8.489862 7.732960 6.498081 45 H 5.365038 6.456344 6.741787 6.029312 4.846830 46 H 6.425258 7.410920 7.280200 6.125149 4.893764 47 H 6.780479 7.934146 8.075843 7.110708 5.798457 48 H 7.825598 8.926430 8.915808 7.805243 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244206 7.014390 7.069432 33 H 3.045272 3.540219 3.908242 3.884753 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287360 8.326458 9.605253 10.008537 9.167164 37 H 8.326602 9.166122 10.530107 11.147955 10.475002 38 H 10.060474 10.675855 12.061975 12.863593 12.365150 39 H 8.191636 8.269815 9.571502 10.685936 10.631847 40 H 5.930642 6.197857 7.548645 8.540449 8.353485 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347395 3.694100 4.800140 5.516434 5.289828 47 H 4.007578 4.730946 5.656622 5.990078 5.435394 48 H 2.667837 3.178192 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967821 4.926352 0.000000 35 H 2.796750 7.125199 4.719862 3.514823 0.000000 36 H 7.805888 8.862615 8.517791 5.285143 5.201969 37 H 9.093489 8.520088 9.255206 5.683776 6.805545 38 H 11.009762 9.279369 10.905224 7.065399 8.938874 39 H 9.467421 7.467773 9.521360 5.037076 8.088456 40 H 7.143366 6.521122 7.581798 2.782664 5.628293 41 H 3.371846 5.124637 4.129515 3.185817 4.516369 42 H 3.388286 7.772694 4.646768 6.937084 6.028554 43 H 2.134559 7.862626 3.941958 6.556737 4.534210 44 H 2.799889 5.165123 2.693947 3.631328 2.579788 45 H 4.099203 4.604731 3.798468 2.526327 3.094641 46 H 4.288391 7.320202 6.177625 2.623581 3.062939 47 H 4.441998 8.546109 6.759279 3.893378 2.514762 48 H 3.111580 7.776577 5.647244 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866410 10.171783 7.449306 5.535807 42 H 11.070749 12.231039 13.937628 11.671106 9.565538 43 H 9.656048 11.097372 13.092061 11.581028 9.260692 44 H 5.955559 7.009265 8.973147 8.261346 6.070371 45 H 4.829142 5.474928 7.277803 6.601026 4.538360 46 H 5.804346 6.860893 8.438117 6.353281 4.009176 47 H 5.388506 6.968757 8.867404 7.527481 5.133039 48 H 6.710705 8.105400 9.918125 8.070733 5.680612 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522588 6.479420 6.126624 4.755405 4.377775 47 H 4.895917 6.910538 6.020039 4.915172 4.848635 48 H 3.518309 5.183450 4.621826 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904516663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000015 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3461. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3461. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2247 204. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000002960 -0.000001231 2 9 -0.000000985 -0.000001304 -0.000000266 3 9 0.000001015 0.000002856 0.000000888 4 8 0.000000419 0.000000835 0.000000254 5 7 -0.000001910 0.000000725 0.000001007 6 7 -0.000002165 0.000001433 0.000000985 7 7 -0.000002771 0.000002189 0.000001703 8 7 0.000000591 -0.000000779 -0.000000446 9 7 0.000001273 0.000001296 0.000000140 10 6 -0.000002616 0.000002209 0.000001690 11 6 -0.000002629 0.000001055 0.000001181 12 6 -0.000001319 -0.000000178 0.000000315 13 6 -0.000000106 0.000000000 -0.000000010 14 6 0.000000529 -0.000001029 -0.000000613 15 6 0.000001827 -0.000000878 -0.000000852 16 6 0.000000489 -0.000001633 -0.000000719 17 6 0.000000179 -0.000002671 -0.000001115 18 6 0.000000490 -0.000001494 -0.000000843 19 6 0.000001300 0.000000666 0.000000154 20 6 0.000000618 -0.000000916 -0.000000505 21 6 0.000000170 -0.000001436 -0.000000704 22 6 0.000000227 -0.000000831 -0.000000421 23 6 0.000000938 0.000000241 -0.000000239 24 6 0.000001419 0.000000777 -0.000000213 25 6 0.000001153 0.000000226 -0.000000273 26 6 -0.000000030 0.000000399 0.000000149 27 6 0.000000460 0.000001452 0.000000475 28 6 0.000000547 0.000001809 0.000000597 29 6 0.000000059 0.000001174 0.000000451 30 6 -0.000000452 0.000000104 0.000000178 31 6 -0.000000451 -0.000000296 0.000000019 32 1 -0.000002781 0.000002926 0.000001970 33 1 -0.000002595 0.000000829 0.000001002 34 1 0.000000508 0.000000555 0.000000084 35 1 0.000000116 -0.000001755 -0.000000748 36 1 0.000000036 -0.000003279 -0.000001359 37 1 -0.000000267 -0.000002295 -0.000000856 38 1 0.000000053 -0.000001310 -0.000000505 39 1 0.000001874 0.000001601 0.000000154 40 1 0.000001541 0.000000596 -0.000000163 41 1 0.000000852 0.000001995 0.000000584 42 1 0.000000117 0.000001484 0.000000574 43 1 -0.000000807 -0.000000459 0.000000037 44 1 -0.000001856 -0.000000914 0.000000138 45 1 -0.000001485 -0.000000566 0.000000156 46 1 0.000002249 -0.000000208 -0.000000708 47 1 0.000002265 -0.000001627 -0.000001298 48 1 0.000001931 -0.000000615 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000076 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 27 107 DE= 9.09D-13 DEPred=-1.82D-11 R=-5.00D-02 Trust test=-5.00D-02 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00100 0.00261 0.00334 0.00552 0.00704 Eigenvalues --- 0.00736 0.00958 0.01013 0.01359 0.01648 Eigenvalues --- 0.01737 0.01810 0.01940 0.02043 0.02103 Eigenvalues --- 0.02147 0.02152 0.02179 0.02197 0.02201 Eigenvalues --- 0.02210 0.02213 0.02224 0.02234 0.02246 Eigenvalues --- 0.02265 0.02270 0.02283 0.02320 0.02418 Eigenvalues --- 0.02496 0.02958 0.03166 0.03923 0.04593 Eigenvalues --- 0.05007 0.05146 0.05255 0.05471 0.05566 Eigenvalues --- 0.05669 0.05891 0.06674 0.07001 0.07733 Eigenvalues --- 0.08512 0.08528 0.08769 0.09516 0.12777 Eigenvalues --- 0.13753 0.15486 0.15735 0.15963 0.15975 Eigenvalues --- 0.15984 0.15991 0.15994 0.16000 0.16005 Eigenvalues --- 0.16019 0.16061 0.16240 0.17398 0.18017 Eigenvalues --- 0.19178 0.20204 0.21430 0.21989 0.22163 Eigenvalues --- 0.22848 0.23030 0.23169 0.23621 0.23939 Eigenvalues --- 0.24075 0.24602 0.24780 0.24840 0.24940 Eigenvalues --- 0.25058 0.25271 0.25905 0.27024 0.27156 Eigenvalues --- 0.28203 0.29443 0.30330 0.30696 0.31228 Eigenvalues --- 0.33390 0.34093 0.34413 0.34559 0.34577 Eigenvalues --- 0.34692 0.34760 0.34971 0.35387 0.35487 Eigenvalues --- 0.35510 0.35517 0.35551 0.35589 0.35653 Eigenvalues --- 0.35685 0.36005 0.36275 0.36727 0.38174 Eigenvalues --- 0.39137 0.39661 0.40200 0.42202 0.42517 Eigenvalues --- 0.43083 0.44105 0.45560 0.45804 0.46170 Eigenvalues --- 0.46717 0.47018 0.47308 0.47531 0.47773 Eigenvalues --- 0.48092 0.49485 0.50036 0.52161 0.52695 Eigenvalues --- 0.53531 0.54264 0.55729 0.56505 0.59938 Eigenvalues --- 0.64855 0.67643 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.28916326D-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= 9.95305689D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00001 -0.00001 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000064 0.000004 NO Predicted change in Energy=-4.483939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947698 6.665182 2 9 0 -2.011066 10.803339 2.889658 3 9 0 2.350886 9.528672 -0.057021 4 8 0 1.106996 8.410659 4.442747 5 7 0 1.134036 11.171070 5.057338 6 7 0 2.183030 10.901874 5.860198 7 7 0 2.700967 12.556549 4.412200 8 7 0 -0.483147 7.355970 6.490738 9 7 0 3.712807 4.224644 12.039017 10 6 0 3.095405 11.756828 5.438421 11 6 0 1.461403 12.153662 4.199033 12 6 0 -0.086755 10.393070 5.138064 13 6 0 -0.044959 9.172867 4.182935 14 6 0 -1.330303 8.308152 4.366297 15 6 0 -1.303792 7.079588 3.447114 16 6 0 -1.463360 7.861003 5.798918 17 6 0 -2.194709 7.256020 8.035983 18 6 0 -0.876039 7.013123 7.769740 19 6 0 2.938120 4.697962 11.320237 20 6 0 0.107438 6.424300 8.696802 21 6 0 -0.143051 6.371677 10.074279 22 6 0 0.779565 5.803411 10.938318 23 6 0 1.975763 5.285482 10.427501 24 6 0 2.242425 5.340119 9.055165 25 6 0 1.310168 5.907474 8.199193 26 6 0 0.061334 9.664373 2.744311 27 6 0 1.175545 9.352813 1.966116 28 6 0 1.266233 9.841967 0.672067 29 6 0 0.287198 10.640551 0.103495 30 6 0 -0.829293 10.957401 0.870851 31 6 0 -0.919823 10.467471 2.162881 32 1 0 4.076022 11.809737 5.889638 33 1 0 0.773280 12.537873 3.458396 34 1 0 0.973093 7.974664 5.303959 35 1 0 -2.195480 8.928542 4.118948 36 1 0 -2.751218 7.051556 8.938555 37 1 0 -1.057178 6.792099 10.479381 38 1 0 0.584316 5.765809 12.003938 39 1 0 3.171420 4.937434 8.667642 40 1 0 1.505818 5.947264 7.133935 41 1 0 1.965717 8.735869 2.373986 42 1 0 0.400636 11.002038 -0.911384 43 1 0 -1.628450 11.578274 0.483506 44 1 0 -0.935127 11.038183 4.903931 45 1 0 -0.171128 10.053112 6.171769 46 1 0 -0.415956 6.478997 3.655679 47 1 0 -2.191743 6.465539 3.611360 48 1 0 -1.283335 7.386231 2.398945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828620 0.000000 3 F 8.713529 5.416117 0.000000 4 O 4.660360 4.226028 4.800534 0.000000 5 N 5.455414 3.837411 5.507709 2.828131 0.000000 6 N 5.988111 5.140453 6.076786 3.061563 1.348125 7 N 7.641905 5.253107 5.409670 4.441856 2.188842 8 N 2.555499 5.214083 7.458252 2.799141 4.384622 9 N 9.343796 12.639332 13.277864 9.056284 10.180705 10 C 7.260819 5.786309 5.976527 4.017708 2.082139 11 C 6.583917 3.949161 5.078951 3.767635 1.345119 12 C 4.072482 2.987745 5.803290 2.416291 1.449873 13 C 4.022182 2.862967 4.883021 1.405512 2.479400 14 C 2.842659 2.978230 5.882735 2.440652 3.840157 15 C 3.723274 3.831098 5.624379 2.928299 5.027530 16 C 1.734084 4.173861 7.184819 2.957711 4.272348 17 C 1.716941 6.253147 9.556364 5.014558 5.939738 18 C 2.539520 6.282453 8.831717 4.117574 5.355936 19 C 8.188671 11.525829 12.374272 8.027266 9.185846 20 C 3.984497 7.575418 9.555082 4.800179 6.068891 21 C 4.696623 8.645685 10.900898 6.118350 7.059379 22 C 6.071651 9.877642 11.715122 7.006953 7.970153 23 C 6.755329 10.156801 11.316827 6.807258 8.011698 24 C 6.293539 9.271054 10.029341 5.656131 7.156197 25 C 4.977573 7.949292 9.075309 4.518639 6.132514 26 C 5.240916 2.369221 3.620487 2.355821 2.961574 27 C 6.417451 3.620973 2.346367 2.650671 3.586563 28 C 7.575794 4.072178 1.343948 4.036339 4.584167 29 C 7.802013 3.615414 2.349649 4.947080 5.053627 30 C 6.869175 2.344335 3.607735 4.795160 4.628930 31 C 5.549308 1.353449 4.062862 3.679166 3.618185 32 H 8.066324 6.860419 6.598643 4.739445 3.123443 33 H 6.731528 3.329362 4.888997 4.256079 2.134224 34 H 4.164974 4.768170 5.749204 0.974529 3.209943 35 H 2.834529 2.249450 6.202283 3.358482 4.122522 36 H 2.452789 7.156315 10.634282 6.078262 6.865089 37 H 4.417684 8.637351 11.406994 6.613950 7.305845 38 H 6.771033 10.732325 12.757219 8.027455 8.818974 39 H 7.120636 9.728930 9.893052 5.845927 7.486217 40 H 4.918576 7.346007 8.077776 3.670131 5.633705 41 H 6.582438 4.511668 2.585862 2.263391 3.717832 42 H 8.834469 4.505964 2.589251 5.990068 6.015986 43 H 7.292147 2.556656 4.508675 5.761254 5.358832 44 H 4.094587 2.295668 6.139018 3.359589 2.079093 45 H 3.531451 3.836725 6.740432 2.705692 2.048229 46 H 4.207370 4.672376 5.544373 2.582669 5.136407 47 H 3.481028 4.401136 6.593579 3.918721 5.940848 48 H 4.619256 3.528033 4.881535 3.307607 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258961 0.000000 8 N 4.481018 6.442432 0.000000 9 N 9.225152 11.340759 7.628541 0.000000 10 C 1.319571 1.359510 5.768965 10.034084 0.000000 11 C 2.201634 1.320711 5.661364 11.375567 2.088905 12 C 2.435628 3.602626 3.348258 10.005464 3.475081 13 C 3.281251 4.363711 2.969693 10.016174 4.256169 14 C 4.615479 5.856801 2.477412 10.048812 5.712241 15 C 5.708833 6.853218 3.164410 10.350738 6.722708 16 C 4.748349 6.427501 1.301726 8.885643 6.007474 17 C 6.098434 8.074346 2.308076 7.753210 7.415517 18 C 5.303456 7.402542 1.381215 6.860018 6.611365 19 C 8.298838 10.465879 6.488000 1.157935 9.189564 20 C 5.692370 7.917619 2.466479 5.385868 6.926820 21 C 6.609979 8.854390 3.731791 4.830899 7.808881 22 C 7.331531 9.585764 4.877074 3.508269 8.429421 23 C 7.242035 9.464575 5.082447 2.596090 8.247595 24 C 6.414395 8.593268 4.250728 3.508515 7.415023 25 C 5.583621 7.777265 2.869310 4.832063 6.709983 26 C 3.967588 4.256078 4.434061 11.371696 4.565324 27 C 4.310277 4.309775 5.216401 11.584436 4.639186 28 C 5.374069 4.839009 6.564864 12.913079 5.452586 29 C 6.066473 5.297383 7.223488 13.976958 6.131357 30 C 5.828444 5.249873 6.683805 13.809005 6.074952 31 C 4.846292 4.746978 5.348128 12.568700 5.339818 32 H 2.099642 2.152052 6.401826 9.771409 1.080743 33 H 3.229945 2.150830 6.133990 12.303563 3.150047 34 H 3.215883 4.977394 1.977843 8.181057 4.339014 35 H 5.108556 6.101117 3.321213 10.943583 6.142774 36 H 6.974815 8.973247 3.350914 7.706356 8.280913 37 H 6.980405 9.174052 4.068997 5.637113 8.203887 38 H 8.165819 10.403310 5.836392 3.487674 9.236010 39 H 6.665823 8.739624 4.893269 3.488172 7.545712 40 H 5.160347 7.246991 2.520741 5.647836 6.257202 41 H 4.110045 4.392323 4.984847 10.808159 4.448949 42 H 7.002948 6.004047 8.298572 14.987210 6.939129 43 H 6.625233 5.927521 7.431447 14.701522 6.848202 44 H 3.264342 3.970946 4.034964 10.905827 4.128840 45 H 2.521812 4.196691 2.733802 9.136772 3.756419 46 H 5.583590 6.871985 2.968359 9.612968 6.585083 47 H 6.623970 7.853684 3.464532 10.531416 7.699988 48 H 6.029570 6.830816 4.169411 11.308761 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339839 1.550133 0.000000 14 C 4.754950 2.547336 1.559957 0.000000 15 C 5.827342 3.914033 2.551061 1.534592 0.000000 16 C 5.435145 2.956880 2.518780 1.506668 2.483356 17 C 7.216387 4.762614 4.810583 3.914175 4.677882 18 C 6.681223 4.355770 4.268531 3.669724 4.344247 19 C 10.415360 8.933275 8.936701 8.922455 9.254838 20 C 7.408694 5.334179 5.287045 4.936524 5.475417 21 C 8.397866 6.367181 6.524126 6.143334 6.765188 22 C 9.284856 7.447041 7.593963 7.342801 7.879539 23 C 9.286026 7.636726 7.628216 7.536896 7.918339 24 C 8.403356 6.804490 6.607625 6.599931 6.859420 25 C 7.418830 5.607360 5.350654 5.237026 5.548774 26 C 3.205148 2.506588 1.523980 2.531171 3.006429 27 C 3.593381 3.568863 2.536985 3.623736 3.675326 28 C 4.221553 4.698874 3.806982 4.768849 4.683658 29 C 4.521249 5.054499 4.348132 5.121316 5.137265 30 C 4.213683 4.367944 3.843129 4.414484 4.679713 31 C 3.558003 3.090509 2.553821 3.112265 3.643411 32 H 3.132517 4.460999 5.181543 6.618913 7.568529 33 H 1.081515 2.856768 3.538041 4.810393 5.840140 34 H 4.350096 2.645654 1.931014 2.509195 3.071358 35 H 4.876537 2.762275 2.165302 1.092976 2.159884 36 H 8.138842 5.719163 5.868537 4.950108 5.679063 37 H 8.633215 6.514476 6.807194 6.304190 7.042461 38 H 10.123759 8.306751 8.554071 8.274227 8.860599 39 H 8.658324 7.268947 6.956765 7.080171 7.202100 40 H 6.865494 5.126888 4.638731 4.612721 4.771657 41 H 3.907229 3.820874 2.739723 3.875048 3.818974 42 H 5.344888 6.099525 5.431069 6.173095 6.106325 43 H 4.866559 5.044446 4.688198 5.085141 5.396902 44 H 2.735787 1.091203 2.188981 2.810388 4.234230 45 H 3.311972 1.091438 2.178580 2.765556 4.189095 46 H 6.001795 4.198310 2.769942 2.164906 1.091999 47 H 6.785689 4.710339 3.502143 2.169615 1.092012 48 H 5.788118 4.239771 2.812164 2.173160 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430089 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737107 6.608776 5.702089 0.000000 20 C 3.595727 2.535413 1.474240 4.227933 0.000000 21 C 4.715932 3.024238 2.501924 3.721203 1.401056 22 C 5.973091 4.402263 3.774164 2.455044 2.421085 23 C 6.315430 5.195692 4.263943 1.438155 2.789778 24 C 5.539932 4.939390 3.765114 2.454976 2.421166 25 C 4.155725 3.758906 2.487246 3.722105 1.400458 26 C 3.861018 6.236319 5.758709 10.319285 6.777341 27 C 4.886685 7.252478 6.585226 10.595938 7.417491 28 C 6.136734 8.537710 7.935279 11.943179 8.798842 29 C 6.574815 8.974367 8.560529 12.967539 9.573610 30 C 5.854534 8.179468 7.946960 12.750045 9.092413 31 C 4.506648 6.814108 6.585689 11.490349 7.752072 32 H 6.803344 8.041467 7.145992 9.020176 7.254844 33 H 5.688033 7.593499 7.199362 11.311909 8.078368 34 H 2.488817 4.244452 3.228611 7.126971 3.829409 35 H 2.120835 4.259166 4.328745 9.803583 5.703631 36 H 3.488710 1.079882 2.209955 6.601544 2.936632 37 H 4.818119 2.734849 2.724669 4.588557 2.160832 38 H 6.861857 5.068371 4.649394 2.673600 3.405609 39 H 6.185306 5.879640 4.636447 2.673582 3.405819 40 H 3.776332 4.027460 2.685805 4.597540 2.150717 41 H 4.924848 7.180342 6.337002 9.863350 6.983878 42 H 7.639944 10.041108 9.638634 13.992597 10.647013 43 H 6.488372 8.720232 8.631103 13.624500 9.850634 44 H 3.342829 5.069620 4.941402 9.816793 6.063062 45 H 2.571814 3.923506 3.505987 8.053061 4.429635 46 H 2.756895 4.791115 4.174023 8.553793 5.068516 47 H 2.695045 4.494680 4.395798 9.426909 5.581187 48 H 3.437679 5.711721 5.399124 10.229220 6.520933 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407063 1.400026 0.000000 24 C 2.791631 2.429169 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038162 9.086508 9.048267 7.955075 6.740150 27 C 8.738888 9.656886 9.422238 8.215508 7.123183 28 C 10.120799 11.042766 10.790435 9.565350 8.493515 29 C 10.854719 11.875762 11.752154 10.585362 9.433388 30 C 10.305478 11.423919 11.461612 10.390973 9.153341 31 C 8.942545 10.082145 10.175528 9.153859 7.886919 32 H 8.055079 8.510684 8.220048 7.432267 6.915252 33 H 9.090190 10.064902 10.129737 9.235252 8.168574 34 H 5.154736 6.041341 5.872626 4.756426 3.573413 35 H 6.798235 8.069767 8.394581 7.545729 6.169670 36 H 2.924832 4.245391 5.261209 5.280065 4.283741 37 H 1.084662 2.135825 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326513 9.129844 8.761528 7.499723 6.508656 42 H 11.934012 12.945453 12.795717 11.609549 10.477808 43 H 11.013537 12.184033 12.307421 11.285903 10.016251 44 H 7.009719 8.170485 8.489798 7.732885 6.498021 45 H 5.365010 6.456296 6.741713 6.029222 4.846752 46 H 6.425295 7.410972 7.280273 6.125234 4.893840 47 H 6.780506 7.934191 8.075916 7.110797 5.798537 48 H 7.825620 8.926464 8.915862 7.805308 6.523486 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403646 1.386383 0.000000 29 C 2.824508 2.432445 1.385468 0.000000 30 C 2.444379 2.791717 2.382213 1.391323 0.000000 31 C 1.394882 2.381542 2.718937 2.393308 1.384763 32 H 5.532937 5.462898 6.244203 7.014387 7.069428 33 H 3.045290 3.540243 3.908265 3.884773 3.429507 34 H 3.199721 3.616832 5.002716 5.884065 5.638950 35 H 2.743043 4.022251 4.969788 5.021805 4.066063 36 H 7.287381 8.326473 9.605266 10.008553 9.167184 37 H 8.326604 9.166133 10.530116 11.147957 10.474995 38 H 10.060467 10.675861 12.061981 12.863589 12.365134 39 H 8.191607 8.269796 9.571489 10.685920 10.631822 40 H 5.930618 6.197838 7.548632 8.540437 8.353468 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165891 43 H 3.410224 3.874687 3.380755 2.166434 1.083592 44 H 2.746679 3.990760 4.917885 4.969544 4.035277 45 H 3.457257 4.471181 5.688349 6.113844 5.417624 46 H 3.347389 3.694092 4.800132 5.516427 5.289822 47 H 4.007576 4.730942 5.656616 5.990074 5.435391 48 H 2.667835 3.178188 3.938660 4.280919 3.910815 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971787 4.165240 0.000000 34 H 4.434364 4.967793 4.926348 0.000000 35 H 2.796749 7.125192 4.719866 3.514825 0.000000 36 H 7.805911 8.862697 8.517858 5.285160 5.201974 37 H 9.093481 8.520105 9.255201 5.683790 6.805530 38 H 11.009744 9.279318 10.905176 7.065403 8.938860 39 H 9.467390 7.467540 9.521239 5.037040 8.088459 40 H 7.143345 6.520952 7.581710 2.782618 5.628301 41 H 3.371847 5.124632 4.129538 3.185824 4.516368 42 H 3.388286 7.772692 4.646787 6.937088 6.028553 43 H 2.134558 7.862622 3.941967 6.556737 4.534208 44 H 2.799875 5.165126 2.693937 3.631318 2.579782 45 H 4.099197 4.604738 3.798465 2.526318 3.094630 46 H 4.288386 7.320193 6.177636 2.623605 3.062939 47 H 4.441996 8.546103 6.759290 3.893397 2.514764 48 H 3.111577 7.776571 5.647258 3.725162 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709088 2.464153 0.000000 39 H 6.294485 4.960164 4.302346 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257116 8.866430 10.171799 7.449291 5.535787 42 H 11.070763 12.231041 13.937625 11.671093 9.565528 43 H 9.656068 11.097358 13.092038 11.581001 9.260676 44 H 5.955634 7.009263 8.973112 8.261257 6.070303 45 H 4.829214 5.474926 7.277765 6.600922 4.538271 46 H 5.804313 6.860912 8.438164 6.353381 4.009267 47 H 5.388453 6.968758 8.867440 7.527589 5.133137 48 H 6.710677 8.105405 9.918155 8.070812 5.680681 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485105 5.966864 4.506945 0.000000 45 H 4.552405 7.169270 6.066815 1.778053 0.000000 46 H 3.522581 6.479413 6.126618 4.755402 4.377779 47 H 4.895913 6.910534 6.020036 4.915169 4.848634 48 H 3.518307 5.183445 4.621822 4.442179 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358842 0.0722488 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8911664252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000080 -0.000030 0.000025 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000002761 -0.000001008 2 9 -0.000001221 -0.000001303 -0.000000455 3 9 0.000000756 0.000002906 0.000001165 4 8 0.000000017 0.000001263 -0.000000095 5 7 -0.000001414 0.000000387 0.000000886 6 7 -0.000002659 0.000001748 0.000001543 7 7 -0.000003392 0.000003004 0.000001820 8 7 0.000000960 -0.000000937 -0.000000657 9 7 0.000001733 0.000001029 0.000000562 10 6 -0.000002574 0.000001361 0.000001250 11 6 -0.000001789 0.000001374 0.000000621 12 6 -0.000001604 0.000000637 0.000000752 13 6 0.000000616 -0.000000715 0.000000001 14 6 -0.000000403 -0.000001507 -0.000000772 15 6 0.000001967 -0.000001013 -0.000001180 16 6 0.000000610 -0.000001224 -0.000000861 17 6 0.000000419 -0.000002514 -0.000001241 18 6 0.000000370 -0.000001504 -0.000000683 19 6 0.000000408 0.000001116 -0.000000639 20 6 0.000000531 -0.000000883 -0.000000874 21 6 0.000000173 -0.000001331 -0.000000220 22 6 0.000000154 -0.000000806 -0.000000153 23 6 0.000001310 0.000000095 -0.000000215 24 6 0.000001716 0.000000575 -0.000000073 25 6 0.000001220 0.000000145 -0.000000325 26 6 0.000000081 0.000000371 0.000000501 27 6 0.000000058 0.000001650 0.000000613 28 6 0.000001352 0.000001661 0.000000020 29 6 -0.000000394 0.000001115 0.000000949 30 6 -0.000000668 0.000000231 -0.000000012 31 6 -0.000000163 -0.000000341 -0.000000139 32 1 -0.000002845 0.000002896 0.000002013 33 1 -0.000002706 0.000000619 0.000001167 34 1 0.000000628 0.000000524 0.000000222 35 1 0.000000237 -0.000002004 -0.000000618 36 1 -0.000000129 -0.000003268 -0.000001366 37 1 -0.000000234 -0.000002341 -0.000000854 38 1 -0.000000007 -0.000001225 -0.000000592 39 1 0.000001765 0.000001585 0.000000072 40 1 0.000001550 0.000000536 -0.000000149 41 1 0.000000992 0.000001865 0.000000661 42 1 0.000000159 0.000001509 0.000000476 43 1 -0.000000722 -0.000000481 0.000000003 44 1 -0.000001596 -0.000001043 0.000000523 45 1 -0.000001501 -0.000000678 0.000000027 46 1 0.000002229 -0.000000283 -0.000000677 47 1 0.000002355 -0.000001507 -0.000001272 48 1 0.000001877 -0.000000534 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000786 RMS 0.000000178 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 20 27 108 DE= 4.77D-11 DEPred=-4.48D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00145 0.00256 0.00282 0.00324 0.00579 Eigenvalues --- 0.00734 0.00930 0.00977 0.01350 0.01650 Eigenvalues --- 0.01759 0.01805 0.01929 0.02040 0.02103 Eigenvalues --- 0.02147 0.02152 0.02177 0.02196 0.02199 Eigenvalues --- 0.02210 0.02211 0.02224 0.02234 0.02246 Eigenvalues --- 0.02261 0.02271 0.02275 0.02310 0.02396 Eigenvalues --- 0.02494 0.02908 0.03172 0.03790 0.04582 Eigenvalues --- 0.04685 0.05038 0.05205 0.05419 0.05598 Eigenvalues --- 0.05663 0.05910 0.06693 0.07014 0.07581 Eigenvalues --- 0.07794 0.08498 0.08755 0.09433 0.12743 Eigenvalues --- 0.14424 0.15551 0.15666 0.15961 0.15973 Eigenvalues --- 0.15978 0.15993 0.15994 0.16000 0.16009 Eigenvalues --- 0.16013 0.16060 0.16280 0.17511 0.17923 Eigenvalues --- 0.19177 0.20118 0.21215 0.22010 0.22049 Eigenvalues --- 0.22684 0.22954 0.23045 0.23558 0.23855 Eigenvalues --- 0.24124 0.24577 0.24788 0.24833 0.24891 Eigenvalues --- 0.25053 0.25289 0.25888 0.26932 0.27263 Eigenvalues --- 0.27954 0.29437 0.30056 0.30625 0.30903 Eigenvalues --- 0.33350 0.33901 0.34471 0.34571 0.34643 Eigenvalues --- 0.34667 0.34795 0.34953 0.35372 0.35487 Eigenvalues --- 0.35506 0.35523 0.35550 0.35588 0.35603 Eigenvalues --- 0.35682 0.35994 0.36290 0.36673 0.37760 Eigenvalues --- 0.38963 0.39448 0.39947 0.42180 0.42536 Eigenvalues --- 0.43059 0.44065 0.45698 0.45823 0.46154 Eigenvalues --- 0.46791 0.46987 0.47094 0.47403 0.47583 Eigenvalues --- 0.48156 0.49191 0.49840 0.51104 0.52494 Eigenvalues --- 0.52750 0.53557 0.54136 0.56295 0.59943 Eigenvalues --- 0.64657 0.67810 1.29909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.30664328D-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: 0.55143 0.44857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93814 0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 -0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.972520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947768 6.665211 2 9 0 -2.011077 10.803318 2.889634 3 9 0 2.350903 9.528663 -0.057008 4 8 0 1.107000 8.410682 4.442761 5 7 0 1.134020 11.171094 5.057328 6 7 0 2.183004 10.901922 5.860209 7 7 0 2.700949 12.556574 4.412186 8 7 0 -0.483145 7.355969 6.490741 9 7 0 3.712791 4.224565 12.038990 10 6 0 3.095379 11.756872 5.438427 11 6 0 1.461392 12.153672 4.199008 12 6 0 -0.086767 10.393089 5.138057 13 6 0 -0.044960 9.172878 4.182938 14 6 0 -1.330299 8.308153 4.366303 15 6 0 -1.303773 7.079581 3.447131 16 6 0 -1.463353 7.861020 5.798929 17 6 0 -2.194690 7.256084 8.036009 18 6 0 -0.876030 7.013146 7.769752 19 6 0 2.938109 4.697899 11.320216 20 6 0 0.107442 6.424300 8.696806 21 6 0 -0.143048 6.371657 10.074282 22 6 0 0.779562 5.803371 10.938313 23 6 0 1.975757 5.285441 10.427489 24 6 0 2.242421 5.340096 9.055154 25 6 0 1.310168 5.907472 8.199190 26 6 0 0.061334 9.664371 2.744310 27 6 0 1.175553 9.352814 1.966124 28 6 0 1.266244 9.841956 0.672071 29 6 0 0.287203 10.640525 0.103486 30 6 0 -0.829295 10.957372 0.870832 31 6 0 -0.919826 10.467455 2.162867 32 1 0 4.075989 11.809797 5.889656 33 1 0 0.773274 12.537862 3.458355 34 1 0 0.973096 7.974684 5.303970 35 1 0 -2.195481 8.928532 4.118945 36 1 0 -2.751195 7.051647 8.938590 37 1 0 -1.057174 6.792077 10.479391 38 1 0 0.584312 5.765753 12.003932 39 1 0 3.171412 4.937410 8.667624 40 1 0 1.505819 5.947276 7.133933 41 1 0 1.965728 8.735881 2.374004 42 1 0 0.400644 11.002003 -0.911397 43 1 0 -1.628455 11.578234 0.483476 44 1 0 -0.935143 11.038194 4.903922 45 1 0 -0.171138 10.053136 6.171765 46 1 0 -0.415933 6.478999 3.655704 47 1 0 -2.191720 6.465527 3.611380 48 1 0 -1.283316 7.386216 2.398960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828601 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660349 4.226028 4.800530 0.000000 5 N 5.455371 3.837421 5.507705 2.828126 0.000000 6 N 5.988062 5.140463 6.076798 3.061572 1.348124 7 N 7.641862 5.253119 5.409664 4.441850 2.188842 8 N 2.555499 5.214093 7.458247 2.799144 4.384641 9 N 9.343797 12.639358 13.277852 9.056292 10.180763 10 C 7.260771 5.786321 5.976534 4.017710 2.082139 11 C 6.583877 3.949172 5.078934 3.767623 1.345119 12 C 4.072441 2.987753 5.803289 2.416289 1.449873 13 C 4.022164 2.862969 4.883020 1.405511 2.479399 14 C 2.842660 2.978231 5.882736 2.440653 3.840159 15 C 3.723302 3.831097 5.624380 2.928299 5.027530 16 C 1.734084 4.173861 7.184816 2.957708 4.272343 17 C 1.716941 6.253140 9.556357 5.014547 5.939710 18 C 2.539520 6.282459 8.831710 4.117571 5.355939 19 C 8.188672 11.525853 12.374260 8.027273 9.185900 20 C 3.984498 7.575431 9.555074 4.800180 6.068914 21 C 4.696624 8.645711 10.900895 6.118356 7.059414 22 C 6.071651 9.877670 11.715118 7.006960 7.970199 23 C 6.755330 10.156823 11.316816 6.807264 8.011745 24 C 6.293541 9.271066 10.029324 5.656134 7.156235 25 C 4.977575 7.949300 9.075294 4.518639 6.132540 26 C 5.240903 2.369221 3.620487 2.355820 2.961574 27 C 6.417443 3.620973 2.346366 2.650668 3.586559 28 C 7.575789 4.072179 1.343947 4.036336 4.584166 29 C 7.802006 3.615414 2.349650 4.947077 5.053628 30 C 6.869166 2.344334 3.607736 4.795158 4.628934 31 C 5.549295 1.353449 4.062862 3.679165 3.618190 32 H 8.066274 6.860431 6.598659 4.739450 3.123442 33 H 6.731491 3.329369 4.888963 4.256059 2.134223 34 H 4.164963 4.768174 5.749199 0.974529 3.209948 35 H 2.834524 2.249452 6.202286 3.358483 4.122527 36 H 2.452787 7.156303 10.634275 6.078250 6.865052 37 H 4.417685 8.637384 11.406998 6.613958 7.305880 38 H 6.771032 10.732359 12.757218 8.027463 8.819025 39 H 7.120638 9.728938 9.893029 5.845929 7.486255 40 H 4.918579 7.346004 8.077755 3.670127 5.633720 41 H 6.582430 4.511668 2.585862 2.263387 3.717826 42 H 8.834463 4.505964 2.589252 5.990066 6.015988 43 H 7.292138 2.556657 4.508675 5.761253 5.358839 44 H 4.094540 2.295682 6.139024 3.359589 2.079095 45 H 3.531404 3.836734 6.740428 2.705688 2.048228 46 H 4.207398 4.672375 5.544373 2.582670 5.136406 47 H 3.481073 4.401134 6.593580 3.918721 5.940848 48 H 4.619279 3.528029 4.881538 3.307607 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481039 6.442448 0.000000 9 N 9.225220 11.340826 7.628541 0.000000 10 C 1.319571 1.359510 5.768982 10.034156 0.000000 11 C 2.201634 1.320710 5.661380 11.375626 2.088905 12 C 2.435626 3.602626 3.348279 10.005509 3.475080 13 C 3.281258 4.363710 2.969701 10.016189 4.256173 14 C 4.615484 5.856804 2.477411 10.048810 5.712245 15 C 5.708840 6.853217 3.164393 10.350704 6.722712 16 C 4.748343 6.427495 1.301726 8.885642 6.007468 17 C 6.098397 8.074315 2.308076 7.753212 7.415481 18 C 5.303455 7.402542 1.381215 6.860019 6.611363 19 C 8.298901 10.465940 6.487999 1.157935 9.189629 20 C 5.692393 7.917640 2.466479 5.385868 6.926841 21 C 6.610010 8.854425 3.731796 4.830899 7.808912 22 C 7.331576 9.585813 4.877077 3.508269 8.429468 23 C 7.242089 9.464626 5.082446 2.596090 8.247649 24 C 6.414445 8.593308 4.250724 3.508515 7.415070 25 C 5.583656 7.777290 2.869305 4.832064 6.710014 26 C 3.967599 4.256079 4.434064 11.371706 4.565332 27 C 4.310288 4.309771 5.216400 11.584436 4.639193 28 C 5.374082 4.839008 6.564863 12.913076 5.452595 29 C 6.066485 5.297387 7.223488 13.976962 6.131368 30 C 5.828456 5.249882 6.683809 13.809018 6.074964 31 C 4.846303 4.746985 5.348134 12.568716 5.339828 32 H 2.099642 2.152052 6.401843 9.771488 1.080743 33 H 3.229944 2.150831 6.134001 12.303616 3.150048 34 H 3.215898 4.977396 1.977846 8.181065 4.339022 35 H 5.108561 6.101123 3.321215 10.943587 6.142780 36 H 6.974767 8.973206 3.350914 7.706360 8.280865 37 H 6.980432 9.174088 4.069006 5.637112 8.203914 38 H 8.165867 10.403365 5.836396 3.487674 9.236061 39 H 6.665878 8.739665 4.893263 3.488173 7.545764 40 H 5.160375 7.247004 2.520731 5.647836 6.257224 41 H 4.110056 4.392315 4.984843 10.808152 4.448953 42 H 7.002961 6.004051 8.298572 14.987212 6.939141 43 H 6.625245 5.927533 7.431453 14.701540 6.848216 44 H 3.264338 3.970951 4.034982 10.905872 4.128838 45 H 2.521803 4.196690 2.733826 9.136820 3.756413 46 H 5.583598 6.871982 2.968338 9.612925 6.585087 47 H 6.623975 7.853684 3.464511 10.531371 7.699991 48 H 6.029578 6.830817 4.169397 11.308727 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827338 3.914036 2.551062 1.534592 0.000000 16 C 5.435140 2.956876 2.518777 1.506668 2.483358 17 C 7.216362 4.762590 4.810571 3.914175 4.677894 18 C 6.681225 4.355775 4.268531 3.669723 4.344241 19 C 10.415414 8.933317 8.936715 8.922452 9.254806 20 C 7.408716 5.334200 5.287051 4.936522 5.475400 21 C 8.397903 6.367213 6.524139 6.143338 6.765173 22 C 9.284904 7.447080 7.593978 7.342803 7.879518 23 C 9.286072 7.636763 7.628229 7.536894 7.918311 24 C 8.403391 6.804520 6.607633 6.599925 6.859389 25 C 7.418851 5.607381 5.350657 5.237018 5.548747 26 C 3.205141 2.506589 1.523980 2.531172 3.006430 27 C 3.593366 3.568863 2.536984 3.623737 3.675327 28 C 4.221540 4.698875 3.806982 4.768851 4.683659 29 C 4.521242 5.054501 4.348131 5.121316 5.137265 30 C 4.213684 4.367948 3.843130 4.414485 4.679713 31 C 3.558005 3.090514 2.553822 3.112266 3.643410 32 H 3.132516 4.460998 5.181549 6.618918 7.568535 33 H 1.081515 2.856768 3.538028 4.810387 5.840127 34 H 4.350094 2.645660 1.931015 2.509194 3.071351 35 H 4.876542 2.762280 2.165304 1.092975 2.159884 36 H 8.138808 5.719131 5.868523 4.950107 5.679079 37 H 8.633255 6.514509 6.807210 6.304199 7.042454 38 H 10.123815 8.306794 8.554089 8.274232 8.860579 39 H 8.658356 7.268975 6.956769 7.080160 7.202063 40 H 6.865502 5.126900 4.638727 4.612708 4.771627 41 H 3.907210 3.820872 2.739721 3.875049 3.818975 42 H 5.344882 6.099528 5.431069 6.173095 6.106324 43 H 4.866565 5.044452 4.688200 5.085142 5.396902 44 H 2.735796 1.091202 2.188984 2.810392 4.234235 45 H 3.311975 1.091438 2.178579 2.765558 4.189096 46 H 6.001787 4.198312 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024235 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939394 3.765115 2.454976 2.421167 25 C 4.155722 3.758910 2.487246 3.722104 1.400458 26 C 3.861016 6.236311 5.758708 10.319294 6.777344 27 C 4.886683 7.252470 6.585221 10.595937 7.417488 28 C 6.136732 8.537704 7.935275 11.943176 8.798839 29 C 6.574813 8.974361 8.560527 12.967542 9.573610 30 C 5.854533 8.179462 7.946962 12.750057 9.092418 31 C 4.506647 6.814101 6.585691 11.490364 7.752079 32 H 6.803337 8.041427 7.145987 9.020247 7.254863 33 H 5.688026 7.593478 7.199364 11.311958 8.078387 34 H 2.488813 4.244442 3.228608 7.126978 3.829410 35 H 2.120834 4.259163 4.328746 9.803586 5.703633 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818127 2.734842 2.724670 4.588556 2.160833 38 H 6.861861 5.068367 4.649394 2.673600 3.405610 39 H 6.185301 5.879645 4.636447 2.673582 3.405820 40 H 3.776325 4.027466 2.685805 4.597539 2.150717 41 H 4.924844 7.180332 6.336995 9.863343 6.983871 42 H 7.639943 10.041102 9.638632 13.992598 10.647013 43 H 6.488373 8.720227 8.631106 13.624517 9.850642 44 H 3.342825 5.069594 4.941406 9.816835 6.063082 45 H 2.571808 3.923477 3.505992 8.053107 4.429660 46 H 2.756898 4.791128 4.174014 8.553751 5.068493 47 H 2.695049 4.494700 4.395791 9.426866 5.581164 48 H 3.437680 5.711731 5.399118 10.229189 6.520917 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038173 9.086520 9.048275 7.955076 6.740148 27 C 8.738892 9.656890 9.422237 8.215501 7.123175 28 C 10.120803 11.042769 10.790432 9.565341 8.493505 29 C 10.854728 11.875771 11.752156 10.585357 9.433381 30 C 10.305494 11.423936 11.461623 10.390974 9.153339 31 C 8.942563 10.082164 10.175541 9.153864 7.886920 32 H 8.055106 8.510730 8.220105 7.432320 6.915285 33 H 9.090226 10.064948 10.129778 9.235279 8.168589 34 H 5.154741 6.041347 5.872631 4.756429 3.573414 35 H 6.798244 8.069776 8.394585 7.545727 6.169666 36 H 2.924827 4.245389 5.261214 5.280075 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392105 2.145307 1.083807 41 H 8.326510 9.129840 8.761521 7.499712 6.508644 42 H 11.934020 12.945461 12.795717 11.609542 10.477799 43 H 11.013557 12.184055 12.307436 11.285907 10.016252 44 H 7.009751 8.170523 8.489835 7.732914 6.498040 45 H 5.365046 6.456339 6.741755 6.029257 4.846778 46 H 6.425273 7.410943 7.280235 6.125194 4.893806 47 H 6.780484 7.934161 8.075878 7.110757 5.798503 48 H 7.825607 8.926445 8.915834 7.805277 6.523459 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532947 5.462911 6.244219 7.014404 7.069444 33 H 3.045269 3.540213 3.908236 3.884752 3.429497 34 H 3.199720 3.616828 5.002713 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021808 4.066066 36 H 7.287370 8.326464 9.605258 10.008545 9.167175 37 H 8.326621 9.166142 10.530127 11.147973 10.475018 38 H 10.060483 10.675868 12.061988 12.863603 12.365157 39 H 8.191604 8.269785 9.571474 10.685908 10.631818 40 H 5.930608 6.197823 7.548615 8.540421 8.353457 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990764 4.917892 4.969553 4.035288 45 H 3.457257 4.471179 5.688348 6.113846 5.417628 46 H 3.347390 3.694093 4.800132 5.516426 5.289821 47 H 4.007577 4.730943 5.656618 5.990074 5.435391 48 H 2.667835 3.178190 3.938662 4.280918 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375658 0.000000 33 H 2.971778 4.165241 0.000000 34 H 4.434364 4.967803 4.926339 0.000000 35 H 2.796752 7.125198 4.719867 3.514824 0.000000 36 H 7.805900 8.862643 8.517829 5.285150 5.201970 37 H 9.093505 8.520126 9.255243 5.683796 6.805546 38 H 11.009768 9.279367 10.905230 7.065410 8.938872 39 H 9.467390 7.467601 9.521261 5.037042 8.088452 40 H 7.143337 6.520978 7.581709 2.782614 5.628290 41 H 3.371846 5.124644 4.129506 3.185818 4.516369 42 H 3.388286 7.772709 4.646767 6.937085 6.028556 43 H 2.134559 7.862639 3.941965 6.556737 4.534212 44 H 2.799886 5.165123 2.693949 3.631323 2.579789 45 H 4.099202 4.604730 3.798469 2.526322 3.094635 46 H 4.288386 7.320200 6.177620 2.623597 3.062939 47 H 4.441996 8.546107 6.759280 3.893389 2.514763 48 H 3.111575 7.776580 5.647242 3.725155 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304594 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294497 4.960164 4.302347 0.000000 40 H 4.753797 4.298222 4.959740 2.479161 0.000000 41 H 8.257106 8.866431 10.171798 7.449275 5.535770 42 H 11.070756 12.231057 13.937639 11.671079 9.565511 43 H 9.656060 11.097386 13.092066 11.580999 9.260666 44 H 5.955598 7.009298 8.973156 8.261284 6.070312 45 H 4.829177 5.474962 7.277811 6.600955 4.538286 46 H 5.804331 6.860897 8.438135 6.353336 4.009231 47 H 5.388480 6.968745 8.867410 7.527544 5.133103 48 H 6.710691 8.105401 9.918137 8.070775 5.680651 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966873 4.506958 0.000000 45 H 4.552400 7.169272 6.066822 1.778052 0.000000 46 H 3.522582 6.479412 6.126618 4.755406 4.377778 47 H 4.895915 6.910534 6.020036 4.915174 4.848635 48 H 3.518310 5.183444 4.621820 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908515782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000063 0.000013 -0.000007 Rot= 1.000000 -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1618 1399. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 -0.000002923 -0.000001263 2 9 -0.000000902 -0.000001334 -0.000000315 3 9 0.000000991 0.000002864 0.000000900 4 8 0.000000437 0.000000890 0.000000139 5 7 -0.000002168 0.000000842 0.000000792 6 7 -0.000001895 0.000001214 0.000001224 7 7 -0.000003078 0.000002036 0.000001810 8 7 0.000000657 -0.000000793 -0.000000413 9 7 0.000001298 0.000001294 0.000000159 10 6 -0.000002583 0.000002397 0.000001456 11 6 -0.000002263 0.000001333 0.000001177 12 6 -0.000001389 -0.000000333 0.000000263 13 6 -0.000000171 -0.000000078 0.000000065 14 6 0.000000549 -0.000001063 -0.000000562 15 6 0.000001832 -0.000000880 -0.000000866 16 6 0.000000348 -0.000001534 -0.000000790 17 6 0.000000218 -0.000002718 -0.000001181 18 6 0.000000518 -0.000001495 -0.000000711 19 6 0.000001217 0.000000693 0.000000099 20 6 0.000000568 -0.000000900 -0.000000504 21 6 0.000000246 -0.000001389 -0.000000755 22 6 0.000000333 -0.000000810 -0.000000451 23 6 0.000000928 0.000000253 -0.000000251 24 6 0.000001376 0.000000723 -0.000000162 25 6 0.000001132 0.000000151 -0.000000212 26 6 0.000000035 0.000000346 0.000000190 27 6 0.000000565 0.000001434 0.000000375 28 6 0.000000528 0.000001814 0.000000638 29 6 0.000000089 0.000001153 0.000000478 30 6 -0.000000409 0.000000095 0.000000122 31 6 -0.000000721 -0.000000175 0.000000082 32 1 -0.000002835 0.000002885 0.000001964 33 1 -0.000002596 0.000000800 0.000001105 34 1 0.000000481 0.000000520 0.000000147 35 1 0.000000131 -0.000001746 -0.000000754 36 1 0.000000018 -0.000003300 -0.000001348 37 1 -0.000000260 -0.000002235 -0.000000839 38 1 0.000000075 -0.000001249 -0.000000512 39 1 0.000001828 0.000001556 0.000000146 40 1 0.000001519 0.000000546 -0.000000207 41 1 0.000000846 0.000001994 0.000000598 42 1 0.000000117 0.000001488 0.000000581 43 1 -0.000000804 -0.000000456 0.000000042 44 1 -0.000001871 -0.000000873 0.000000125 45 1 -0.000001474 -0.000000591 0.000000232 46 1 0.000002260 -0.000000214 -0.000000704 47 1 0.000002274 -0.000001620 -0.000001297 48 1 0.000001937 -0.000000610 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001242 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 0.000000055 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 27 109 DE= -3.09D-11 DEPred=-4.97D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00064 0.00244 0.00288 0.00324 0.00581 Eigenvalues --- 0.00727 0.00855 0.01006 0.01338 0.01646 Eigenvalues --- 0.01720 0.01805 0.01929 0.02046 0.02103 Eigenvalues --- 0.02147 0.02153 0.02176 0.02196 0.02200 Eigenvalues --- 0.02210 0.02214 0.02222 0.02234 0.02243 Eigenvalues --- 0.02257 0.02270 0.02273 0.02311 0.02408 Eigenvalues --- 0.02493 0.02866 0.03159 0.03859 0.04574 Eigenvalues --- 0.04748 0.05033 0.05240 0.05436 0.05587 Eigenvalues --- 0.05662 0.05908 0.06731 0.06946 0.07535 Eigenvalues --- 0.07704 0.08450 0.08749 0.09416 0.12718 Eigenvalues --- 0.14548 0.15432 0.15623 0.15952 0.15974 Eigenvalues --- 0.15979 0.15990 0.15994 0.16002 0.16007 Eigenvalues --- 0.16013 0.16063 0.16254 0.17439 0.17995 Eigenvalues --- 0.19149 0.20177 0.21072 0.22000 0.22038 Eigenvalues --- 0.22527 0.22945 0.23103 0.23563 0.23831 Eigenvalues --- 0.24116 0.24612 0.24772 0.24812 0.24899 Eigenvalues --- 0.25057 0.25231 0.25876 0.26788 0.27142 Eigenvalues --- 0.27966 0.29421 0.30270 0.30679 0.30996 Eigenvalues --- 0.33341 0.33773 0.34517 0.34570 0.34659 Eigenvalues --- 0.34687 0.34718 0.34961 0.35376 0.35487 Eigenvalues --- 0.35504 0.35524 0.35548 0.35596 0.35602 Eigenvalues --- 0.35686 0.36001 0.36337 0.36626 0.37524 Eigenvalues --- 0.38960 0.39754 0.39990 0.42231 0.42528 Eigenvalues --- 0.43115 0.44006 0.45711 0.45827 0.46166 Eigenvalues --- 0.46760 0.46976 0.47172 0.47452 0.47593 Eigenvalues --- 0.48115 0.49251 0.49806 0.50955 0.52211 Eigenvalues --- 0.52846 0.53539 0.54136 0.56282 0.59955 Eigenvalues --- 0.64603 0.67935 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.18894263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62929 0.37071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.331773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947752 6.665200 2 9 0 -2.011074 10.803317 2.889644 3 9 0 2.350909 9.528684 -0.057005 4 8 0 1.107006 8.410675 4.442757 5 7 0 1.134015 11.171093 5.057330 6 7 0 2.183016 10.901914 5.860186 7 7 0 2.700919 12.556600 4.412187 8 7 0 -0.483142 7.355958 6.490736 9 7 0 3.712784 4.224574 12.039002 10 6 0 3.095375 11.756881 5.438405 11 6 0 1.461362 12.153691 4.199023 12 6 0 -0.086765 10.393076 5.138064 13 6 0 -0.044955 9.172871 4.182938 14 6 0 -1.330293 8.308143 4.366297 15 6 0 -1.303761 7.079572 3.447122 16 6 0 -1.463351 7.861007 5.798922 17 6 0 -2.194691 7.256072 8.036001 18 6 0 -0.876031 7.013137 7.769747 19 6 0 2.938102 4.697905 11.320225 20 6 0 0.107440 6.424295 8.696804 21 6 0 -0.143027 6.371710 10.074287 22 6 0 0.779582 5.803427 10.938321 23 6 0 1.975751 5.285443 10.427494 24 6 0 2.242393 5.340040 9.055152 25 6 0 1.310141 5.907413 8.199185 26 6 0 0.061339 9.664373 2.744313 27 6 0 1.175558 9.352822 1.966126 28 6 0 1.266249 9.841971 0.672075 29 6 0 0.287208 10.640543 0.103495 30 6 0 -0.829291 10.957384 0.870843 31 6 0 -0.919822 10.467459 2.162875 32 1 0 4.075993 11.809805 5.889617 33 1 0 0.773227 12.537890 3.458391 34 1 0 0.973104 7.974675 5.303966 35 1 0 -2.195475 8.928520 4.118937 36 1 0 -2.751197 7.051631 8.938581 37 1 0 -1.057132 6.792174 10.479397 38 1 0 0.584351 5.765854 12.003946 39 1 0 3.171365 4.937312 8.667620 40 1 0 1.505773 5.947174 7.133922 41 1 0 1.965734 8.735886 2.374002 42 1 0 0.400649 11.002027 -0.911385 43 1 0 -1.628451 11.578248 0.483490 44 1 0 -0.935148 11.038176 4.903939 45 1 0 -0.171127 10.053117 6.171771 46 1 0 -0.415922 6.478989 3.655700 47 1 0 -2.191709 6.465518 3.611364 48 1 0 -1.283297 7.386210 2.398952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828595 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660351 4.226029 4.800531 0.000000 5 N 5.455371 3.837408 5.507700 2.828134 0.000000 6 N 5.988077 5.140450 6.076767 3.061564 1.348124 7 N 7.641861 5.253096 5.409663 4.441868 2.188842 8 N 2.555499 5.214089 7.458251 2.799146 4.384645 9 N 9.343795 12.639350 13.277864 9.056294 10.180763 10 C 7.260782 5.786302 5.976505 4.017714 2.082138 11 C 6.583869 3.949151 5.078950 3.767645 1.345119 12 C 4.072437 2.987751 5.803290 2.416290 1.449873 13 C 4.022163 2.862969 4.883020 1.405511 2.479400 14 C 2.842660 2.978232 5.882735 2.440653 3.840160 15 C 3.723303 3.831103 5.624382 2.928296 5.027531 16 C 1.734084 4.173858 7.184817 2.957710 4.272346 17 C 1.716941 6.253132 9.556358 5.014550 5.939710 18 C 2.539520 6.282452 8.831713 4.117573 5.355940 19 C 8.188670 11.525845 12.374271 8.027275 9.185900 20 C 3.984497 7.575424 9.555080 4.800183 6.068914 21 C 4.696625 8.645683 10.900884 6.118341 7.059375 22 C 6.071652 9.877645 11.715110 7.006947 7.970164 23 C 6.755328 10.156815 11.316826 6.807266 8.011745 24 C 6.293538 9.271077 10.029352 5.656155 7.156274 25 C 4.977572 7.949313 9.075322 4.518665 6.132585 26 C 5.240901 2.369221 3.620487 2.355820 2.961568 27 C 6.417442 3.620973 2.346366 2.650668 3.586556 28 C 7.575787 4.072179 1.343947 4.036336 4.584159 29 C 7.802002 3.615414 2.349650 4.947077 5.053617 30 C 6.869161 2.344334 3.607736 4.795158 4.628922 31 C 5.549290 1.353449 4.062862 3.679165 3.618179 32 H 8.066291 6.860411 6.598616 4.739449 3.123442 33 H 6.731472 3.329347 4.889009 4.256089 2.134223 34 H 4.164968 4.768174 5.749199 0.974529 3.209955 35 H 2.834523 2.249452 6.202282 3.358482 4.122526 36 H 2.452789 7.156296 10.634276 6.078253 6.865052 37 H 4.417687 8.637339 11.406971 6.613929 7.305810 38 H 6.771034 10.732323 12.757200 8.027442 8.818969 39 H 7.120634 9.728961 9.893074 5.845964 7.486322 40 H 4.918573 7.346036 8.077803 3.670180 5.633806 41 H 6.582431 4.511668 2.585862 2.263387 3.717827 42 H 8.834460 4.505964 2.589252 5.990066 6.015976 43 H 7.292132 2.556657 4.508675 5.761253 5.358825 44 H 4.094524 2.295683 6.139031 3.359590 2.079094 45 H 3.531408 3.836739 6.740426 2.705684 2.048229 46 H 4.207397 4.672383 5.544382 2.582668 5.136410 47 H 3.481076 4.401138 6.593580 3.918720 5.940849 48 H 4.619282 3.528039 4.881534 3.307600 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481048 6.442460 0.000000 9 N 9.225228 11.340848 7.628540 0.000000 10 C 1.319571 1.359510 5.768996 10.034178 0.000000 11 C 2.201634 1.320710 5.661386 11.375635 2.088905 12 C 2.435627 3.602626 3.348272 10.005495 3.475080 13 C 3.281250 4.363714 2.969699 10.016186 4.256170 14 C 4.615484 5.856805 2.477411 10.048809 5.712246 15 C 5.708834 6.853222 3.164394 10.350707 6.722709 16 C 4.748353 6.427501 1.301726 8.885641 6.007478 17 C 6.098414 8.074319 2.308077 7.753209 7.415496 18 C 5.303468 7.402551 1.381215 6.860018 6.611379 19 C 8.298910 10.465961 6.487998 1.157935 9.189651 20 C 5.692406 7.917653 2.466479 5.385867 6.926860 21 C 6.609983 8.854393 3.731790 4.830898 7.808887 22 C 7.331552 9.585787 4.877072 3.508269 8.429448 23 C 7.242100 9.464645 5.082445 2.596090 8.247671 24 C 6.414497 8.593375 4.250729 3.508515 7.415139 25 C 5.583714 7.777358 2.869311 4.832063 6.710085 26 C 3.967579 4.256074 4.434064 11.371706 4.565314 27 C 4.310262 4.309772 5.216402 11.584441 4.639172 28 C 5.374052 4.839001 6.564865 12.913083 5.452566 29 C 6.066456 5.297367 7.223489 13.976965 6.131335 30 C 5.828431 5.249857 6.683808 13.809017 6.074934 31 C 4.846284 4.746966 5.348132 12.568713 5.339805 32 H 2.099642 2.152052 6.401860 9.771520 1.080743 33 H 3.229944 2.150831 6.134004 12.303622 3.150047 34 H 3.215897 4.977414 1.977849 8.181065 4.339031 35 H 5.108563 6.101118 3.321215 10.943586 6.142778 36 H 6.974786 8.973209 3.350914 7.706355 8.280882 37 H 6.980374 9.174017 4.068996 5.637113 8.203854 38 H 8.165820 10.403311 5.836390 3.487674 9.236015 39 H 6.665957 8.739769 4.893270 3.488173 7.545868 40 H 5.160475 7.247118 2.520743 5.647837 6.257340 41 H 4.110032 4.392328 4.984847 10.808161 4.448939 42 H 7.002930 6.004029 8.298573 14.987216 6.939106 43 H 6.625222 5.927502 7.431452 14.701536 6.848184 44 H 3.264341 3.970947 4.034968 10.905851 4.128839 45 H 2.521810 4.196690 2.733818 9.136798 3.756417 46 H 5.583592 6.871995 2.968337 9.612927 6.585088 47 H 6.623973 7.853687 3.464515 10.531379 7.699990 48 H 6.029564 6.830815 4.169396 11.308728 6.893026 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754952 2.547339 1.559958 0.000000 15 C 5.827345 3.914035 2.551062 1.534592 0.000000 16 C 5.435141 2.956873 2.518777 1.506668 2.483359 17 C 7.216356 4.762582 4.810569 3.914175 4.677897 18 C 6.681225 4.355764 4.268528 3.669723 4.344243 19 C 10.415422 8.933303 8.936712 8.922451 9.254809 20 C 7.408719 5.334188 5.287048 4.936522 5.475403 21 C 8.397863 6.367169 6.524118 6.143331 6.765182 22 C 9.284870 7.447040 7.593959 7.342798 7.879525 23 C 9.286080 7.636750 7.628226 7.536893 7.918313 24 C 8.403442 6.804537 6.607648 6.599930 6.859385 25 C 7.418905 5.607404 5.350676 5.237025 5.548742 26 C 3.205145 2.506589 1.523980 2.531172 3.006432 27 C 3.593381 3.568863 2.536985 3.623737 3.675328 28 C 4.221550 4.698875 3.806982 4.768851 4.683662 29 C 4.521240 5.054501 4.348131 5.121316 5.137269 30 C 4.213672 4.367948 3.843130 4.414486 4.679718 31 C 3.557994 3.090513 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181543 6.618918 7.568529 33 H 1.081515 2.856767 3.538043 4.810390 5.840141 34 H 4.350112 2.645658 1.931015 2.509195 3.071349 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138801 5.719124 5.868521 4.950108 5.679082 37 H 8.633178 6.514441 6.807173 6.304186 7.042464 38 H 10.123755 8.306738 8.554060 8.274223 8.860590 39 H 8.658440 7.269011 6.956798 7.080169 7.202056 40 H 6.865600 5.126955 4.638770 4.612721 4.771614 41 H 3.907235 3.820872 2.739721 3.875048 3.818973 42 H 5.344878 6.099527 5.431069 6.173095 6.106329 43 H 4.866546 5.044452 4.688200 5.085143 5.396909 44 H 2.735789 1.091203 2.188983 2.810388 4.234233 45 H 3.311973 1.091438 2.178579 2.765563 4.189097 46 H 6.001803 4.198312 2.769944 2.164907 1.091999 47 H 6.785690 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715931 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195691 4.263943 1.438155 2.789778 24 C 5.539932 4.939388 3.765114 2.454976 2.421166 25 C 4.155725 3.758904 2.487246 3.722104 1.400458 26 C 3.861015 6.236308 5.758706 10.319294 6.777343 27 C 4.886683 7.252470 6.585223 10.595942 7.417491 28 C 6.136733 8.537704 7.935276 11.943182 8.798842 29 C 6.574812 8.974359 8.560526 12.967545 9.573611 30 C 5.854532 8.179457 7.946958 12.750056 9.092416 31 C 4.506645 6.814096 6.585687 11.490361 7.752075 32 H 6.803349 8.041451 7.146010 9.020279 7.254890 33 H 5.688022 7.593461 7.199357 11.311962 8.078384 34 H 2.488818 4.244447 3.228611 7.126978 3.829413 35 H 2.120834 4.259163 4.328745 9.803585 5.703633 36 H 3.488710 1.079882 2.209955 6.601544 2.936632 37 H 4.818118 2.734853 2.724670 4.588557 2.160833 38 H 6.861856 5.068373 4.649394 2.673600 3.405609 39 H 6.185306 5.879638 4.636446 2.673582 3.405819 40 H 3.776332 4.027455 2.685804 4.597540 2.150717 41 H 4.924846 7.180335 6.336998 9.863351 6.983877 42 H 7.639942 10.041100 9.638631 13.992602 10.647014 43 H 6.488371 8.720221 8.631102 13.624513 9.850638 44 H 3.342812 5.069573 4.941385 9.816814 6.063061 45 H 2.571810 3.923471 3.505980 8.053085 4.429643 46 H 2.756897 4.791128 4.174014 8.553753 5.068494 47 H 2.695051 4.494707 4.395798 9.426874 5.581172 48 H 3.437681 5.711734 5.399119 10.229189 6.520918 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038153 9.086503 9.048274 7.955095 6.740169 27 C 8.738877 9.656878 9.422241 8.215524 7.123200 28 C 10.120788 11.042757 10.790437 9.565365 8.493530 29 C 10.854710 11.875756 11.752158 10.585378 9.433404 30 C 10.305472 11.423916 11.461621 10.390992 9.153359 31 C 8.942539 10.082144 10.175538 9.153879 7.886938 32 H 8.055090 8.510718 8.220137 7.432399 6.915365 33 H 9.090180 10.064908 10.129780 9.235325 8.168637 34 H 5.154727 6.041335 5.872633 4.756448 3.573438 35 H 6.798236 8.069769 8.394583 7.545732 6.169672 36 H 2.924836 4.245394 5.261209 5.280063 4.283738 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761529 7.499738 6.508672 42 H 11.934002 12.945446 12.795721 11.609564 10.477822 43 H 11.013533 12.184034 12.307432 11.285923 10.016269 44 H 7.009698 8.170475 8.489814 7.732922 6.498053 45 H 5.364996 6.456293 6.741734 6.029267 4.846795 46 H 6.425281 7.410950 7.280237 6.125188 4.893797 47 H 6.780506 7.934181 8.075885 7.110751 5.798494 48 H 7.825612 8.926450 8.915835 7.805274 6.523455 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532925 5.462881 6.244179 7.014362 7.069408 33 H 3.045291 3.540252 3.908274 3.884774 3.429500 34 H 3.199721 3.616829 5.002713 5.884063 5.638950 35 H 2.743043 4.022250 4.969787 5.021804 4.066063 36 H 7.287368 8.326464 9.605258 10.008543 9.167171 37 H 8.326585 9.166111 10.530096 11.147938 10.474979 38 H 10.060456 10.675846 12.061965 12.863577 12.365126 39 H 8.191637 8.269824 9.571514 10.685945 10.631850 40 H 5.930651 6.197870 7.548661 8.540463 8.353496 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746689 3.990770 4.917898 4.969560 4.035294 45 H 3.457257 4.471177 5.688346 6.113845 5.417630 46 H 3.347398 3.694101 4.800142 5.516437 5.289832 47 H 4.007577 4.730943 5.656618 5.990076 5.435393 48 H 2.667836 3.178186 3.938661 4.280922 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375631 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434365 4.967810 4.926360 0.000000 35 H 2.796749 7.125197 4.719859 3.514827 0.000000 36 H 7.805896 8.862670 8.517809 5.285154 5.201971 37 H 9.093465 8.520075 9.255160 5.683771 6.805530 38 H 11.009737 9.279328 10.905166 7.065391 8.938862 39 H 9.467420 7.467718 9.521340 5.037072 8.088462 40 H 7.143375 6.521102 7.581800 2.782668 5.628303 41 H 3.371847 5.124619 4.129552 3.185819 4.516366 42 H 3.388286 7.772663 4.646788 6.937085 6.028552 43 H 2.134559 7.862601 3.941955 6.556738 4.534209 44 H 2.799890 5.165124 2.693937 3.631320 2.579787 45 H 4.099204 4.604736 3.798464 2.526315 3.094646 46 H 4.288395 7.320197 6.177644 2.623594 3.062939 47 H 4.441998 8.546106 6.759286 3.893391 2.514761 48 H 3.111582 7.776563 5.647257 3.725150 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304623 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294481 4.960165 4.302348 0.000000 40 H 4.753779 4.298222 4.959741 2.479162 0.000000 41 H 8.257108 8.866406 10.171781 7.449318 5.535821 42 H 11.070754 12.231022 13.937612 11.671117 9.565553 43 H 9.656054 11.097345 13.092032 11.581029 9.260702 44 H 5.955578 7.009218 8.973090 8.261312 6.070356 45 H 4.829173 5.474888 7.277749 6.600982 4.538336 46 H 5.804331 6.860909 8.438146 6.353325 4.009211 47 H 5.388487 6.968776 8.867438 7.527529 5.133076 48 H 6.710695 8.105407 9.918144 8.070769 5.680641 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966879 4.506963 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479423 6.126629 4.755405 4.377776 47 H 4.895913 6.910535 6.020039 4.915170 4.848639 48 H 3.518302 5.183449 4.621830 4.442187 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908786763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000044 0.000004 -0.000010 Rot= 1.000000 -0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3025 2461. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000002851 -0.000001135 2 9 -0.000001143 -0.000001267 -0.000000209 3 9 0.000000942 0.000002887 0.000000955 4 8 0.000000317 0.000000900 0.000000263 5 7 -0.000002001 0.000000523 0.000000950 6 7 -0.000002168 0.000001632 0.000001133 7 7 -0.000002867 0.000002220 0.000001649 8 7 0.000000520 -0.000000877 -0.000000694 9 7 0.000001262 0.000001263 0.000000088 10 6 -0.000002554 0.000002069 0.000001696 11 6 -0.000002569 0.000001193 0.000001171 12 6 -0.000001371 -0.000000147 0.000000288 13 6 0.000000011 -0.000000068 -0.000000040 14 6 0.000000506 -0.000001158 -0.000000628 15 6 0.000001848 -0.000000880 -0.000000890 16 6 0.000000581 -0.000001610 -0.000000752 17 6 0.000000158 -0.000002629 -0.000001082 18 6 0.000000394 -0.000001464 -0.000000681 19 6 0.000001148 0.000000764 0.000000109 20 6 0.000000728 -0.000000933 -0.000000657 21 6 0.000000242 -0.000001450 -0.000000530 22 6 0.000000342 -0.000000886 -0.000000488 23 6 0.000001039 0.000000187 -0.000000222 24 6 0.000001363 0.000000758 0.000000006 25 6 0.000001136 0.000000223 -0.000000293 26 6 -0.000000035 0.000000361 0.000000179 27 6 0.000000350 0.000001498 0.000000604 28 6 0.000000632 0.000001834 0.000000446 29 6 0.000000044 0.000001146 0.000000503 30 6 -0.000000493 0.000000080 0.000000194 31 6 -0.000000189 -0.000000379 -0.000000096 32 1 -0.000002768 0.000002952 0.000001993 33 1 -0.000002578 0.000000788 0.000000999 34 1 0.000000525 0.000000577 0.000000033 35 1 0.000000115 -0.000001729 -0.000000736 36 1 0.000000010 -0.000003247 -0.000001384 37 1 -0.000000296 -0.000002267 -0.000000859 38 1 0.000000056 -0.000001289 -0.000000556 39 1 0.000001834 0.000001583 0.000000138 40 1 0.000001534 0.000000593 -0.000000179 41 1 0.000000877 0.000002014 0.000000594 42 1 0.000000112 0.000001478 0.000000576 43 1 -0.000000812 -0.000000480 0.000000021 44 1 -0.000001813 -0.000000889 0.000000139 45 1 -0.000001451 -0.000000587 0.000000137 46 1 0.000002231 -0.000000180 -0.000000707 47 1 0.000002270 -0.000001635 -0.000001292 48 1 0.000001933 -0.000000621 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001242 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 0.000000050 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 27 110 DE= 1.64D-11 DEPred=-3.33D-11 R=-4.91D-01 Trust test=-4.91D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00241 0.00313 0.00378 0.00594 Eigenvalues --- 0.00720 0.00885 0.00995 0.01350 0.01649 Eigenvalues --- 0.01757 0.01801 0.01928 0.02031 0.02103 Eigenvalues --- 0.02147 0.02153 0.02178 0.02197 0.02201 Eigenvalues --- 0.02210 0.02211 0.02224 0.02234 0.02244 Eigenvalues --- 0.02254 0.02270 0.02274 0.02317 0.02407 Eigenvalues --- 0.02492 0.02994 0.03172 0.03875 0.04583 Eigenvalues --- 0.04880 0.05033 0.05216 0.05444 0.05587 Eigenvalues --- 0.05663 0.05915 0.06691 0.06906 0.07689 Eigenvalues --- 0.07748 0.08409 0.08738 0.09418 0.12694 Eigenvalues --- 0.14454 0.15467 0.15638 0.15941 0.15975 Eigenvalues --- 0.15981 0.15988 0.15993 0.16000 0.16007 Eigenvalues --- 0.16014 0.16065 0.16223 0.17284 0.18019 Eigenvalues --- 0.19113 0.20180 0.21276 0.22008 0.22088 Eigenvalues --- 0.22486 0.22949 0.23110 0.23586 0.23834 Eigenvalues --- 0.24109 0.24605 0.24773 0.24796 0.24928 Eigenvalues --- 0.25047 0.25240 0.25851 0.26706 0.27188 Eigenvalues --- 0.27906 0.29424 0.30280 0.30662 0.30991 Eigenvalues --- 0.33370 0.33886 0.34458 0.34576 0.34608 Eigenvalues --- 0.34674 0.34722 0.34963 0.35374 0.35489 Eigenvalues --- 0.35507 0.35531 0.35549 0.35599 0.35607 Eigenvalues --- 0.35686 0.36001 0.36285 0.36634 0.37681 Eigenvalues --- 0.38907 0.39753 0.39868 0.42213 0.42534 Eigenvalues --- 0.43098 0.43876 0.45635 0.45820 0.46178 Eigenvalues --- 0.46890 0.47006 0.47226 0.47445 0.47729 Eigenvalues --- 0.48115 0.49353 0.49883 0.51363 0.52488 Eigenvalues --- 0.52859 0.53545 0.54160 0.56275 0.59949 Eigenvalues --- 0.64690 0.67754 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.64261585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55574 0.44426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 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2.08634 A55 2.10272 -0.00000 -0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 -0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 -0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 -0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 -0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 -0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 -0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 -0.00000 0.00000 -0.00000 -3.11264 D5 1.23790 0.00000 0.00000 0.00000 0.00000 1.23790 D6 -0.88183 -0.00000 0.00000 0.00000 0.00000 -0.88183 D7 -2.98006 0.00000 0.00000 0.00000 0.00000 -2.98006 D8 0.00619 -0.00000 -0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 0.00000 -0.00000 -0.00000 -0.00000 -3.07927 D13 0.07109 -0.00000 -0.00000 -0.00000 -0.00000 0.07109 D14 -1.57163 -0.00000 -0.00001 -0.00000 -0.00001 -1.57164 D15 2.57338 -0.00000 -0.00001 -0.00000 -0.00001 2.57337 D16 0.52077 -0.00000 -0.00001 -0.00000 -0.00001 0.52076 D17 1.49335 -0.00000 -0.00001 0.00000 -0.00001 1.49334 D18 -0.64483 -0.00000 -0.00001 0.00000 -0.00001 -0.64484 D19 -2.69744 -0.00000 -0.00001 0.00000 -0.00001 -2.69745 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 -0.00000 0.00000 0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12763 D28 0.01259 -0.00000 -0.00000 -0.00000 -0.00000 0.01259 D29 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D30 0.94850 -0.00000 -0.00001 -0.00000 -0.00001 0.94849 D31 3.07546 0.00000 -0.00001 -0.00000 -0.00001 3.07546 D32 -1.09210 -0.00000 -0.00001 -0.00000 -0.00001 -1.09210 D33 3.06905 -0.00000 -0.00000 -0.00000 -0.00000 3.06904 D34 -1.08718 0.00000 -0.00000 -0.00000 -0.00000 -1.08718 D35 1.02845 -0.00000 -0.00000 -0.00000 -0.00000 1.02844 D36 -1.10900 -0.00000 -0.00000 -0.00000 -0.00000 -1.10900 D37 1.01797 0.00000 -0.00000 -0.00000 -0.00000 1.01796 D38 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 D39 -1.01008 -0.00000 -0.00000 -0.00000 -0.00000 -1.01008 D40 1.11298 -0.00000 -0.00000 -0.00000 -0.00000 1.11298 D41 -3.10543 -0.00000 -0.00000 -0.00000 -0.00000 -3.10543 D42 -3.12566 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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=-1.366593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947761 6.665206 2 9 0 -2.011076 10.803317 2.889638 3 9 0 2.350908 9.528673 -0.057005 4 8 0 1.107003 8.410679 4.442759 5 7 0 1.134017 11.171095 5.057329 6 7 0 2.183010 10.901920 5.860196 7 7 0 2.700932 12.556590 4.412186 8 7 0 -0.483143 7.355964 6.490740 9 7 0 3.712787 4.224566 12.038996 10 6 0 3.095377 11.756879 5.438414 11 6 0 1.461375 12.153684 4.199016 12 6 0 -0.086766 10.393083 5.138061 13 6 0 -0.044957 9.172875 4.182938 14 6 0 -1.330296 8.308148 4.366301 15 6 0 -1.303766 7.079576 3.447127 16 6 0 -1.463352 7.861014 5.798926 17 6 0 -2.194690 7.256078 8.036005 18 6 0 -0.876030 7.013141 7.769750 19 6 0 2.938105 4.697899 11.320221 20 6 0 0.107441 6.424297 8.696805 21 6 0 -0.143037 6.371685 10.074285 22 6 0 0.779573 5.803400 10.938317 23 6 0 1.975754 5.285440 10.427491 24 6 0 2.242405 5.340064 9.055152 25 6 0 1.310153 5.907439 8.199187 26 6 0 0.061337 9.664372 2.744312 27 6 0 1.175556 9.352818 1.966126 28 6 0 1.266247 9.841963 0.672073 29 6 0 0.287206 10.640533 0.103490 30 6 0 -0.829293 10.957377 0.870837 31 6 0 -0.919824 10.467456 2.162870 32 1 0 4.075991 11.809804 5.889634 33 1 0 0.773248 12.537878 3.458374 34 1 0 0.973101 7.974681 5.303968 35 1 0 -2.195478 8.928526 4.118942 36 1 0 -2.751196 7.051638 8.938585 37 1 0 -1.057151 6.792129 10.479395 38 1 0 0.584333 5.765806 12.003940 39 1 0 3.171385 4.937355 8.667621 40 1 0 1.505794 5.947220 7.133927 41 1 0 1.965732 8.735885 2.374005 42 1 0 0.400647 11.002014 -0.911391 43 1 0 -1.628452 11.578239 0.483482 44 1 0 -0.935146 11.038185 4.903930 45 1 0 -0.171132 10.053128 6.171768 46 1 0 -0.415927 6.478995 3.655703 47 1 0 -2.191713 6.465522 3.611373 48 1 0 -1.283306 7.386213 2.398956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828598 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660350 4.226029 4.800530 0.000000 5 N 5.455371 3.837415 5.507702 2.828130 0.000000 6 N 5.988070 5.140457 6.076781 3.061568 1.348124 7 N 7.641862 5.253108 5.409665 4.441860 2.188842 8 N 2.555499 5.214092 7.458248 2.799145 4.384644 9 N 9.343796 12.639356 13.277858 9.056294 10.180766 10 C 7.260777 5.786311 5.976518 4.017712 2.082139 11 C 6.583873 3.949162 5.078943 3.767635 1.345119 12 C 4.072439 2.987753 5.803289 2.416289 1.449873 13 C 4.022163 2.862969 4.883020 1.405511 2.479400 14 C 2.842660 2.978231 5.882735 2.440653 3.840159 15 C 3.723302 3.831100 5.624381 2.928298 5.027530 16 C 1.734084 4.173860 7.184817 2.957709 4.272344 17 C 1.716941 6.253137 9.556357 5.014549 5.939711 18 C 2.539520 6.282456 8.831711 4.117572 5.355941 19 C 8.188671 11.525851 12.374265 8.027275 9.185903 20 C 3.984497 7.575428 9.555077 4.800182 6.068916 21 C 4.696624 8.645697 10.900889 6.118348 7.059395 22 C 6.071651 9.877658 11.715113 7.006953 7.970183 23 C 6.755329 10.156821 11.316821 6.807266 8.011748 24 C 6.293539 9.271073 10.029339 5.656146 7.156259 25 C 4.977573 7.949308 9.075308 4.518654 6.132567 26 C 5.240902 2.369221 3.620487 2.355820 2.961571 27 C 6.417442 3.620973 2.346366 2.650668 3.586557 28 C 7.575788 4.072179 1.343947 4.036336 4.584162 29 C 7.802004 3.615414 2.349650 4.947077 5.053622 30 C 6.869163 2.344334 3.607736 4.795158 4.628928 31 C 5.549292 1.353449 4.062862 3.679165 3.618185 32 H 8.066283 6.860421 6.598636 4.739450 3.123442 33 H 6.731481 3.329358 4.888989 4.256076 2.134223 34 H 4.164966 4.768174 5.749198 0.974529 3.209952 35 H 2.834523 2.249452 6.202284 3.358482 4.122526 36 H 2.452788 7.156301 10.634275 6.078252 6.865054 37 H 4.417686 8.637361 11.406983 6.613942 7.305844 38 H 6.771033 10.732342 12.757208 8.027452 8.818997 39 H 7.120635 9.728952 9.893052 5.845948 7.486294 40 H 4.918575 7.346022 8.077780 3.670156 5.633769 41 H 6.582430 4.511668 2.585862 2.263387 3.717826 42 H 8.834462 4.505964 2.589252 5.990065 6.015982 43 H 7.292135 2.556657 4.508675 5.761253 5.358832 44 H 4.094532 2.295683 6.139027 3.359589 2.079094 45 H 3.531406 3.836737 6.740426 2.705686 2.048229 46 H 4.207398 4.672378 5.544377 2.582669 5.136408 47 H 3.481074 4.401136 6.593580 3.918720 5.940849 48 H 4.619280 3.528033 4.881536 3.307604 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481044 6.442455 0.000000 9 N 9.225228 11.340842 7.628540 0.000000 10 C 1.319571 1.359510 5.768990 10.034172 0.000000 11 C 2.201634 1.320710 5.661384 11.375634 2.088905 12 C 2.435627 3.602626 3.348275 10.005504 3.475080 13 C 3.281254 4.363713 2.969700 10.016189 4.256171 14 C 4.615484 5.856805 2.477411 10.048810 5.712246 15 C 5.708837 6.853220 3.164394 10.350705 6.722711 16 C 4.748349 6.427499 1.301726 8.885642 6.007473 17 C 6.098407 8.074318 2.308076 7.753211 7.415491 18 C 5.303463 7.402548 1.381215 6.860018 6.611373 19 C 8.298910 10.465955 6.487999 1.157935 9.189645 20 C 5.692402 7.917649 2.466479 5.385868 6.926854 21 C 6.609997 8.854410 3.731793 4.830899 7.808901 22 C 7.331566 9.585801 4.877074 3.508269 8.429460 23 C 7.242098 9.464640 5.082446 2.596090 8.247665 24 C 6.414477 8.593348 4.250727 3.508515 7.415111 25 C 5.583690 7.777329 2.869308 4.832063 6.710055 26 C 3.967588 4.256077 4.434064 11.371707 4.565323 27 C 4.310274 4.309772 5.216401 11.584439 4.639182 28 C 5.374065 4.839005 6.564864 12.913080 5.452580 29 C 6.066470 5.297377 7.223488 13.976964 6.131351 30 C 5.828443 5.249869 6.683809 13.809019 6.074948 31 C 4.846293 4.746976 5.348133 12.568715 5.339816 32 H 2.099642 2.152052 6.401853 9.771510 1.080743 33 H 3.229944 2.150831 6.134003 12.303622 3.150048 34 H 3.215898 4.977406 1.977848 8.181065 4.339027 35 H 5.108562 6.101120 3.321215 10.943586 6.142779 36 H 6.974779 8.973210 3.350914 7.706358 8.280876 37 H 6.980402 9.174051 4.069000 5.637113 8.203884 38 H 8.165845 10.403339 5.836393 3.487674 9.236039 39 H 6.665925 8.739725 4.893267 3.488173 7.545824 40 H 5.160432 7.247068 2.520738 5.647836 6.257290 41 H 4.110042 4.392322 4.984844 10.808157 4.448945 42 H 7.002944 6.004040 8.298572 14.987214 6.939122 43 H 6.625233 5.927517 7.431453 14.701539 6.848199 44 H 3.264339 3.970948 4.034975 10.905863 4.128839 45 H 2.521807 4.196690 2.733822 9.136811 3.756415 46 H 5.583595 6.871990 2.968337 9.612925 6.585087 47 H 6.623974 7.853686 3.464513 10.531373 7.699991 48 H 6.029571 6.830816 4.169396 11.308727 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754951 2.547339 1.559958 0.000000 15 C 5.827342 3.914036 2.551062 1.534592 0.000000 16 C 5.435141 2.956874 2.518777 1.506668 2.483358 17 C 7.216360 4.762587 4.810571 3.914175 4.677895 18 C 6.681227 4.355770 4.268530 3.669723 4.344242 19 C 10.415422 8.933312 8.936714 8.922452 9.254807 20 C 7.408719 5.334195 5.287050 4.936522 5.475401 21 C 8.397883 6.367191 6.524128 6.143335 6.765177 22 C 9.284888 7.447061 7.593968 7.342800 7.879521 23 C 9.286079 7.636759 7.628228 7.536893 7.918311 24 C 8.403421 6.804531 6.607642 6.599928 6.859386 25 C 7.418883 5.607395 5.350668 5.237022 5.548743 26 C 3.205144 2.506589 1.523980 2.531172 3.006431 27 C 3.593375 3.568863 2.536984 3.623737 3.675328 28 C 4.221546 4.698875 3.806982 4.768851 4.683660 29 C 4.521242 5.054501 4.348131 5.121316 5.137267 30 C 4.213679 4.367948 3.843130 4.414485 4.679715 31 C 3.558000 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181546 6.618918 7.568532 33 H 1.081515 2.856767 3.538037 4.810389 5.840135 34 H 4.350104 2.645659 1.931015 2.509195 3.071350 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138806 5.719129 5.868522 4.950107 5.679079 37 H 8.633215 6.514473 6.807191 6.304192 7.042459 38 H 10.123785 8.306766 8.554074 8.274227 8.860584 39 H 8.658405 7.268997 6.956785 7.080165 7.202058 40 H 6.865557 5.126931 4.638751 4.612715 4.771619 41 H 3.907224 3.820872 2.739721 3.875048 3.818974 42 H 5.344881 6.099528 5.431068 6.173095 6.106326 43 H 4.866556 5.044452 4.688200 5.085143 5.396905 44 H 2.735792 1.091203 2.188984 2.810390 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189097 46 H 6.001796 4.198312 2.769943 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024238 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539931 4.939391 3.765114 2.454976 2.421166 25 C 4.155724 3.758907 2.487246 3.722104 1.400458 26 C 3.861016 6.236310 5.758707 10.319295 6.777343 27 C 4.886683 7.252470 6.585222 10.595940 7.417489 28 C 6.136732 8.537704 7.935276 11.943180 8.798840 29 C 6.574813 8.974360 8.560527 12.967544 9.573610 30 C 5.854533 8.179460 7.946960 12.750057 9.092418 31 C 4.506646 6.814099 6.585689 11.490364 7.752078 32 H 6.803344 8.041441 7.146001 9.020269 7.254880 33 H 5.688024 7.593470 7.199361 11.311963 8.078387 34 H 2.488816 4.244445 3.228610 7.126979 3.829412 35 H 2.120834 4.259163 4.328746 9.803586 5.703633 36 H 3.488710 1.079882 2.209956 6.601546 2.936634 37 H 4.818122 2.734848 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649394 2.673600 3.405609 39 H 6.185304 5.879641 4.636446 2.673582 3.405819 40 H 3.776329 4.027460 2.685804 4.597540 2.150717 41 H 4.924845 7.180333 6.336996 9.863347 6.983873 42 H 7.639943 10.041101 9.638632 13.992601 10.647013 43 H 6.488372 8.720225 8.631104 13.624516 9.850641 44 H 3.342818 5.069584 4.941396 9.816826 6.063073 45 H 2.571809 3.923475 3.505987 8.053098 4.429653 46 H 2.756897 4.791128 4.174014 8.553751 5.068493 47 H 2.695050 4.494703 4.395794 9.426868 5.581167 48 H 3.437680 5.711732 5.399119 10.229188 6.520917 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038163 9.086512 9.048275 7.955087 6.740160 27 C 8.738884 9.656883 9.422239 8.215513 7.123188 28 C 10.120795 11.042763 10.790435 9.565354 8.493518 29 C 10.854718 11.875763 11.752157 10.585368 9.433393 30 C 10.305483 11.423926 11.461623 10.390984 9.153350 31 C 8.942551 10.082154 10.175540 9.153873 7.886931 32 H 8.055100 8.510727 8.220126 7.432367 6.915331 33 H 9.090203 10.064929 10.129782 9.235306 8.168617 34 H 5.154734 6.041341 5.872633 4.756440 3.573428 35 H 6.798240 8.069772 8.394584 7.545730 6.169669 36 H 2.924832 4.245392 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326504 9.129835 8.761525 7.499725 6.508659 42 H 11.934011 12.945453 12.795719 11.609554 10.477811 43 H 11.013545 12.184045 12.307435 11.285916 10.016261 44 H 7.009724 8.170500 8.489826 7.732921 6.498049 45 H 5.365021 6.456316 6.741746 6.029265 4.846789 46 H 6.425277 7.410946 7.280235 6.125189 4.893800 47 H 6.780495 7.934170 8.075880 7.110752 5.798496 48 H 7.825609 8.926447 8.915834 7.805274 6.523456 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462895 6.244197 7.014381 7.069425 33 H 3.045282 3.540235 3.908258 3.884765 3.429500 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743044 4.022252 4.969790 5.021806 4.066065 36 H 7.287369 8.326464 9.605258 10.008544 9.167174 37 H 8.326602 9.166125 10.530110 11.147955 10.474998 38 H 10.060469 10.675856 12.061976 12.863589 12.365141 39 H 8.191622 8.269806 9.571495 10.685928 10.631836 40 H 5.930632 6.197848 7.548639 8.540443 8.353478 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035291 45 H 3.457257 4.471177 5.688347 6.113845 5.417630 46 H 3.347393 3.694097 4.800136 5.516431 5.289825 47 H 4.007577 4.730943 5.656618 5.990075 5.435392 48 H 2.667835 3.178189 3.938662 4.280919 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375644 0.000000 33 H 2.971779 4.165240 0.000000 34 H 4.434365 4.967807 4.926351 0.000000 35 H 2.796750 7.125197 4.719863 3.514826 0.000000 36 H 7.805898 8.862659 8.517820 5.285152 5.201971 37 H 9.093485 8.520100 9.255200 5.683783 6.805538 38 H 11.009752 9.279349 10.905198 7.065400 8.938867 39 H 9.467407 7.467669 9.521306 5.037059 8.088458 40 H 7.143357 6.521048 7.581760 2.782644 5.628297 41 H 3.371846 5.124630 4.129532 3.185818 4.516368 42 H 3.388286 7.772685 4.646780 6.937085 6.028554 43 H 2.134559 7.862619 3.941961 6.556737 4.534211 44 H 2.799889 5.165124 2.693942 3.631322 2.579788 45 H 4.099203 4.604733 3.798466 2.526318 3.094640 46 H 4.288389 7.320198 6.177633 2.623596 3.062939 47 H 4.441997 8.546107 6.759284 3.893390 2.514762 48 H 3.111578 7.776571 5.647251 3.725153 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479161 0.000000 41 H 8.257107 8.866417 10.171788 7.449298 5.535797 42 H 11.070755 12.231039 13.937625 11.671099 9.565533 43 H 9.656058 11.097365 13.092049 11.581016 9.260686 44 H 5.955589 7.009257 8.973123 8.261301 6.070338 45 H 4.829177 5.474924 7.277780 6.600972 4.538315 46 H 5.804330 6.860903 8.438141 6.353329 4.009219 47 H 5.388482 6.968760 8.867424 7.527533 5.133087 48 H 6.710692 8.105404 9.918140 8.070771 5.680645 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966876 4.506961 0.000000 45 H 4.552397 7.169272 6.066823 1.778052 0.000000 46 H 3.522584 6.479417 6.126622 4.755405 4.377777 47 H 4.895914 6.910534 6.020037 4.915172 4.848637 48 H 3.518307 5.183446 4.621824 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907558321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000022 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2350 1317. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000002912 -0.000001225 2 9 -0.000001004 -0.000001322 -0.000000257 3 9 0.000001006 0.000002872 0.000000910 4 8 0.000000434 0.000000849 0.000000248 5 7 -0.000002047 0.000000768 0.000000815 6 7 -0.000001971 0.000001323 0.000001150 7 7 -0.000002997 0.000002161 0.000001719 8 7 0.000000628 -0.000000957 -0.000000570 9 7 0.000001334 0.000001205 0.000000218 10 6 -0.000002597 0.000002241 0.000001630 11 6 -0.000002450 0.000001247 0.000001167 12 6 -0.000001431 -0.000000293 0.000000273 13 6 -0.000000095 -0.000000021 0.000000033 14 6 0.000000519 -0.000001118 -0.000000588 15 6 0.000001839 -0.000000878 -0.000000871 16 6 0.000000365 -0.000001488 -0.000000782 17 6 0.000000191 -0.000002592 -0.000001126 18 6 0.000000413 -0.000001495 -0.000000675 19 6 0.000000893 0.000000961 -0.000000250 20 6 0.000000617 -0.000000899 -0.000000576 21 6 0.000000224 -0.000001390 -0.000000580 22 6 0.000000564 -0.000000904 -0.000000494 23 6 0.000001059 0.000000149 -0.000000099 24 6 0.000001345 0.000000665 0.000000098 25 6 0.000001235 0.000000117 -0.000000265 26 6 -0.000000022 0.000000386 0.000000182 27 6 0.000000509 0.000001465 0.000000444 28 6 0.000000534 0.000001828 0.000000581 29 6 0.000000067 0.000001156 0.000000477 30 6 -0.000000437 0.000000090 0.000000139 31 6 -0.000000479 -0.000000257 0.000000001 32 1 -0.000002794 0.000002915 0.000001979 33 1 -0.000002580 0.000000802 0.000001078 34 1 0.000000499 0.000000551 0.000000081 35 1 0.000000120 -0.000001747 -0.000000746 36 1 0.000000036 -0.000003258 -0.000001347 37 1 -0.000000258 -0.000002194 -0.000000850 38 1 0.000000062 -0.000001209 -0.000000561 39 1 0.000001778 0.000001539 0.000000117 40 1 0.000001500 0.000000534 -0.000000213 41 1 0.000000854 0.000002007 0.000000592 42 1 0.000000112 0.000001484 0.000000581 43 1 -0.000000815 -0.000000472 0.000000035 44 1 -0.000001839 -0.000000902 0.000000141 45 1 -0.000001470 -0.000000571 0.000000180 46 1 0.000002246 -0.000000202 -0.000000707 47 1 0.000002278 -0.000001619 -0.000001299 48 1 0.000001934 -0.000000619 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000082 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 27 111 DE= -1.86D-11 DEPred=-1.37D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00148 0.00239 0.00321 0.00572 Eigenvalues --- 0.00709 0.00926 0.01012 0.01366 0.01646 Eigenvalues --- 0.01739 0.01802 0.01925 0.02035 0.02103 Eigenvalues --- 0.02148 0.02153 0.02180 0.02196 0.02200 Eigenvalues --- 0.02209 0.02210 0.02223 0.02234 0.02246 Eigenvalues --- 0.02253 0.02270 0.02273 0.02316 0.02404 Eigenvalues --- 0.02492 0.02897 0.03161 0.03841 0.04589 Eigenvalues --- 0.04904 0.04995 0.05199 0.05447 0.05580 Eigenvalues --- 0.05665 0.05919 0.06682 0.06841 0.07410 Eigenvalues --- 0.07694 0.08408 0.08683 0.09424 0.12663 Eigenvalues --- 0.14438 0.15394 0.15617 0.15940 0.15974 Eigenvalues --- 0.15978 0.15989 0.15993 0.16000 0.16007 Eigenvalues --- 0.16013 0.16055 0.16207 0.17210 0.17989 Eigenvalues --- 0.19015 0.19979 0.21526 0.21996 0.22042 Eigenvalues --- 0.22374 0.22931 0.23083 0.23608 0.23836 Eigenvalues --- 0.24080 0.24591 0.24743 0.24782 0.24910 Eigenvalues --- 0.25036 0.25216 0.25851 0.26691 0.27217 Eigenvalues --- 0.27864 0.29437 0.30373 0.30564 0.31039 Eigenvalues --- 0.33355 0.33822 0.34483 0.34575 0.34654 Eigenvalues --- 0.34700 0.34716 0.34950 0.35376 0.35486 Eigenvalues --- 0.35506 0.35520 0.35549 0.35600 0.35614 Eigenvalues --- 0.35688 0.36001 0.36307 0.36619 0.37310 Eigenvalues --- 0.38798 0.39595 0.39834 0.42181 0.42540 Eigenvalues --- 0.43039 0.43818 0.45495 0.45823 0.46169 Eigenvalues --- 0.46882 0.46994 0.47267 0.47430 0.47701 Eigenvalues --- 0.48105 0.49122 0.49826 0.51530 0.52407 Eigenvalues --- 0.52808 0.53527 0.54162 0.56238 0.59934 Eigenvalues --- 0.64609 0.67924 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.77190356D-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: 0.34370 0.65630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61989 -0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00001 0.00001 1.86855 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93156 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 0.00000 1.92874 A36 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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 0.000082 0.000004 NO Predicted change in Energy=-5.987649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962996 7.947898 6.665262 2 9 0 -2.011094 10.803269 2.889592 3 9 0 2.350955 9.528675 -0.056976 4 8 0 1.107025 8.410733 4.442793 5 7 0 1.133967 11.171162 5.057311 6 7 0 2.182954 10.902039 5.860205 7 7 0 2.700857 12.556678 4.412152 8 7 0 -0.483133 7.355952 6.490747 9 7 0 3.712737 4.224368 12.038941 10 6 0 3.095305 11.757009 5.438412 11 6 0 1.461314 12.153733 4.198974 12 6 0 -0.086796 10.393121 5.138046 13 6 0 -0.044950 9.172896 4.182946 14 6 0 -1.330273 8.308146 4.366312 15 6 0 -1.303707 7.079555 3.447166 16 6 0 -1.463330 7.861042 5.798946 17 6 0 -2.194647 7.256202 8.036058 18 6 0 -0.876009 7.013181 7.769774 19 6 0 2.938067 4.697744 11.320181 20 6 0 0.107449 6.424291 8.696814 21 6 0 -0.142998 6.371711 10.074301 22 6 0 0.779596 5.803379 10.938317 23 6 0 1.975733 5.285337 10.427469 24 6 0 2.242354 5.339929 9.055123 25 6 0 1.310118 5.907352 8.199173 26 6 0 0.061348 9.664370 2.744311 27 6 0 1.175584 9.352829 1.966144 28 6 0 1.266278 9.841951 0.672083 29 6 0 0.287224 10.640486 0.103474 30 6 0 -0.829292 10.957317 0.870801 31 6 0 -0.919826 10.467419 2.162843 32 1 0 4.075910 11.809974 5.889647 33 1 0 0.773190 12.537886 3.458307 34 1 0 0.973114 7.974717 5.303992 35 1 0 -2.195465 8.928501 4.118932 36 1 0 -2.751144 7.051814 8.938656 37 1 0 -1.057077 6.792216 10.479427 38 1 0 0.584379 5.765809 12.003945 39 1 0 3.171300 4.937157 8.667574 40 1 0 1.505735 5.947108 7.133908 41 1 0 1.965770 8.735922 2.374044 42 1 0 0.400668 11.001950 -0.911413 43 1 0 -1.628463 11.578152 0.483425 44 1 0 -0.935192 11.038197 4.903899 45 1 0 -0.171162 10.053180 6.171758 46 1 0 -0.415853 6.479001 3.655760 47 1 0 -2.191639 6.465482 3.611420 48 1 0 -1.283247 7.386168 2.398988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828555 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660328 4.226030 4.800529 0.000000 5 N 5.455276 3.837416 5.507700 2.828130 0.000000 6 N 5.987977 5.140461 6.076791 3.061582 1.348124 7 N 7.641765 5.253105 5.409653 4.441857 2.188842 8 N 2.555499 5.214113 7.458247 2.799157 4.384697 9 N 9.343796 12.639413 13.277851 9.056315 10.180920 10 C 7.260682 5.786313 5.976522 4.017720 2.082139 11 C 6.583779 3.949159 5.078927 3.767627 1.345120 12 C 4.072349 2.987757 5.803288 2.416288 1.449872 13 C 4.022127 2.862971 4.883019 1.405511 2.479400 14 C 2.842663 2.978230 5.882738 2.440655 3.840158 15 C 3.723359 3.831100 5.624389 2.928300 5.027531 16 C 1.734083 4.173857 7.184817 2.957708 4.272337 17 C 1.716941 6.253118 9.556351 5.014533 5.939656 18 C 2.539520 6.282465 8.831706 4.117570 5.355956 19 C 8.188670 11.525904 12.374259 8.027295 9.186046 20 C 3.984498 7.575454 9.555070 4.800187 6.068978 21 C 4.696627 8.645723 10.900871 6.118337 7.059430 22 C 6.071653 9.877694 11.715096 7.006950 7.970251 23 C 6.755329 10.156867 11.316815 6.807282 8.011871 24 C 6.293537 9.271120 10.029344 5.656182 7.156416 25 C 4.977571 7.949346 9.075314 4.518690 6.132700 26 C 5.240876 2.369222 3.620487 2.355819 2.961571 27 C 6.417428 3.620973 2.346366 2.650667 3.586556 28 C 7.575777 4.072179 1.343947 4.036335 4.584161 29 C 7.801988 3.615414 2.349649 4.947076 5.053622 30 C 6.869139 2.344334 3.607736 4.795158 4.628929 31 C 5.549262 1.353449 4.062861 3.679165 3.618185 32 H 8.066189 6.860423 6.598646 4.739462 3.123442 33 H 6.731392 3.329350 4.888958 4.256060 2.134223 34 H 4.164942 4.768179 5.749192 0.974528 3.209981 35 H 2.834516 2.249450 6.202286 3.358483 4.122524 36 H 2.452788 7.156274 10.634267 6.078233 6.864979 37 H 4.417691 8.637378 11.406958 6.613916 7.305832 38 H 6.771036 10.732377 12.757185 8.027440 8.819047 39 H 7.120633 9.729005 9.893067 5.846001 7.486490 40 H 4.918572 7.346060 8.077798 3.670220 5.633932 41 H 6.582421 4.511668 2.585863 2.263385 3.717823 42 H 8.834448 4.505964 2.589251 5.990065 6.015982 43 H 7.292107 2.556656 4.508675 5.761252 5.358833 44 H 4.094427 2.295689 6.139030 3.359588 2.079095 45 H 3.531302 3.836744 6.740424 2.705682 2.048228 46 H 4.207457 4.672376 5.544380 2.582668 5.136406 47 H 3.481164 4.401139 6.593591 3.918721 5.940849 48 H 4.619328 3.528035 4.881549 3.307609 5.218792 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481108 6.442506 0.000000 9 N 9.225416 11.341040 7.628539 0.000000 10 C 1.319571 1.359510 5.769049 10.034385 0.000000 11 C 2.201634 1.320710 5.661431 11.375799 2.088905 12 C 2.435627 3.602625 3.348324 10.005614 3.475080 13 C 3.281263 4.363710 2.969720 10.016226 4.256176 14 C 4.615491 5.856802 2.477406 10.048802 5.712249 15 C 5.708848 6.853218 3.164352 10.350623 6.722718 16 C 4.748347 6.427491 1.301726 8.885640 6.007470 17 C 6.098349 8.074261 2.308077 7.753211 7.415432 18 C 5.303482 7.402564 1.381215 6.860018 6.611391 19 C 8.299084 10.466134 6.487998 1.157935 9.189839 20 C 5.692477 7.917718 2.466478 5.385868 6.926929 21 C 6.610032 8.854448 3.731794 4.830899 7.808938 22 C 7.331642 9.585881 4.877075 3.508270 8.429542 23 C 7.242249 9.464789 5.082445 2.596090 8.247828 24 C 6.414678 8.593536 4.250724 3.508514 7.415324 25 C 5.583861 7.777481 2.869305 4.832062 6.710229 26 C 3.967598 4.256072 4.434076 11.371736 4.565327 27 C 4.310285 4.309764 5.216405 11.584450 4.639187 28 C 5.374076 4.838995 6.564867 12.913088 5.452584 29 C 6.066478 5.297369 7.223494 13.976984 6.131354 30 C 5.828450 5.249864 6.683819 13.809053 6.074951 31 C 4.846300 4.746971 5.348147 12.568756 5.339819 32 H 2.099642 2.152052 6.401914 9.771751 1.080743 33 H 3.229944 2.150830 6.134042 12.303771 3.150047 34 H 3.215944 4.977432 1.977856 8.181087 4.339066 35 H 5.108565 6.101115 3.321219 10.943594 6.142779 36 H 6.974698 8.973130 3.350915 7.706359 8.280793 37 H 6.980377 9.174034 4.069003 5.637113 8.203858 38 H 8.165895 10.403398 5.836394 3.487676 9.236095 39 H 6.666180 8.739967 4.893264 3.488171 7.546101 40 H 5.160647 7.247253 2.520733 5.647835 6.257506 41 H 4.110054 4.392312 4.984845 10.808156 4.448950 42 H 7.002953 6.004032 8.298577 14.987231 6.939125 43 H 6.625239 5.927513 7.431464 14.701581 6.848201 44 H 3.264337 3.970951 4.035018 10.905977 4.128838 45 H 2.521803 4.196690 2.733883 9.136933 3.756413 46 H 5.583605 6.871984 2.968285 9.612821 6.585093 47 H 6.623982 7.853684 3.464456 10.531256 7.699996 48 H 6.029587 6.830819 4.169363 11.308648 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754945 2.547337 1.559959 0.000000 15 C 5.827335 3.914035 2.551062 1.534592 0.000000 16 C 5.435131 2.956866 2.518774 1.506667 2.483359 17 C 7.216307 4.762538 4.810550 3.914175 4.677918 18 C 6.681240 4.355783 4.268532 3.669720 4.344223 19 C 10.415573 8.933415 8.936750 8.922445 9.254731 20 C 7.408780 5.334245 5.287065 4.936517 5.475358 21 C 8.397920 6.367221 6.524133 6.143333 6.765147 22 C 9.284961 7.447114 7.593982 7.342797 7.879475 23 C 9.286207 7.636849 7.628259 7.536887 7.918243 24 C 8.403578 6.804644 6.607685 6.599918 6.859303 25 C 7.419011 5.607494 5.350707 5.237012 5.548668 26 C 3.205133 2.506590 1.523980 2.531173 3.006434 27 C 3.593360 3.568862 2.536984 3.623739 3.675334 28 C 4.221532 4.698875 3.806982 4.768853 4.683667 29 C 4.521230 5.054503 4.348132 5.121318 5.137272 30 C 4.213670 4.367951 3.843130 4.414486 4.679718 31 C 3.557992 3.090517 2.553823 3.112266 3.643415 32 H 3.132516 4.460998 5.181553 6.618925 7.568544 33 H 1.081515 2.856767 3.538023 4.810377 5.840120 34 H 4.350124 2.645680 1.931018 2.509185 3.071324 35 H 4.876532 2.762280 2.165304 1.092975 2.159885 36 H 8.138732 5.719065 5.868496 4.950108 5.679111 37 H 8.633207 6.514469 6.807181 6.304194 7.042450 38 H 10.123841 8.306808 8.554082 8.274225 8.860546 39 H 8.658603 7.269133 6.956841 7.080154 7.201959 40 H 6.865712 5.127050 4.638804 4.612703 4.771527 41 H 3.907207 3.820869 2.739720 3.875051 3.818981 42 H 5.344869 6.099529 5.431069 6.173097 6.106332 43 H 4.866551 5.044456 4.688200 5.085142 5.396906 44 H 2.735797 1.091203 2.188984 2.810385 4.234232 45 H 3.311976 1.091439 2.178578 2.765559 4.189094 46 H 6.001785 4.198308 2.769940 2.164906 1.091999 47 H 6.785683 4.710340 3.502144 2.169614 1.092011 48 H 5.788112 4.239776 2.812167 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608776 5.702088 0.000000 20 C 3.595725 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195693 4.263943 1.438155 2.789778 24 C 5.539927 4.939391 3.765114 2.454976 2.421166 25 C 4.155720 3.758907 2.487245 3.722104 1.400458 26 C 3.861014 6.236295 5.758708 10.319322 6.777354 27 C 4.886682 7.252459 6.585219 10.595950 7.417490 28 C 6.136733 8.537695 7.935273 11.943188 8.798840 29 C 6.574812 8.974350 8.560527 12.967562 9.573615 30 C 5.854531 8.179447 7.946963 12.750089 9.092430 31 C 4.506644 6.814084 6.585694 11.490401 7.752094 32 H 6.803343 8.041381 7.146020 9.020487 7.254960 33 H 5.688012 7.593421 7.199373 11.312098 8.078441 34 H 2.488807 4.244427 3.228605 7.126999 3.829418 35 H 2.120834 4.259162 4.328749 9.803593 5.703638 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734850 2.724671 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673601 3.405609 39 H 6.185299 5.879641 4.636446 2.673582 3.405819 40 H 3.776323 4.027460 2.685804 4.597539 2.150717 41 H 4.924844 7.180323 6.336990 9.863346 6.983868 42 H 7.639942 10.041092 9.638631 13.992616 10.647017 43 H 6.488369 8.720211 8.631108 13.624554 9.850656 44 H 3.342806 5.069530 4.941407 9.816932 6.063121 45 H 2.571800 3.923416 3.506003 8.053214 4.429714 46 H 2.756899 4.791154 4.173991 8.553654 5.068438 47 H 2.695050 4.494738 4.395767 9.426758 5.581105 48 H 3.437681 5.711751 5.399103 10.229116 6.520879 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038165 9.086521 9.048298 7.955119 6.740187 27 C 8.738874 9.656878 9.422247 8.215533 7.123206 28 C 10.120787 11.042758 10.790440 9.565369 8.493532 29 C 10.854719 11.875768 11.752172 10.585389 9.433409 30 C 10.305493 11.423943 11.461649 10.391014 9.153374 31 C 8.942564 10.082175 10.175572 9.153909 7.886960 32 H 8.055136 8.510813 8.220307 7.432606 6.915523 33 H 9.090241 10.064998 10.129895 9.235441 8.168725 34 H 5.154724 6.041340 5.872650 4.756476 3.573464 35 H 6.798251 8.069783 8.394591 7.545732 6.169669 36 H 2.924834 4.245393 5.261213 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326485 9.129819 8.761523 7.499738 6.508672 42 H 11.934010 12.945457 12.795731 11.609571 10.477825 43 H 11.013561 12.184069 12.307467 11.285949 10.016286 44 H 7.009759 8.170559 8.489917 7.733027 6.498139 45 H 5.365057 6.456380 6.741850 6.029393 4.846905 46 H 6.425233 7.410884 7.280148 6.125085 4.893706 47 H 6.780454 7.934106 8.075781 7.110630 5.798387 48 H 7.825581 8.926405 8.915770 7.805197 6.523388 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403648 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532943 5.462905 6.244207 7.014388 7.069430 33 H 3.045260 3.540206 3.908228 3.884739 3.429480 34 H 3.199720 3.616824 5.002708 5.884059 5.638949 35 H 2.743044 4.022253 4.969791 5.021806 4.066064 36 H 7.287349 8.326450 9.605247 10.008530 9.167156 37 H 8.326594 9.166106 10.530093 11.147948 10.475001 38 H 10.060475 10.675845 12.061965 12.863591 12.365157 39 H 8.191665 8.269836 9.571519 10.685956 10.631873 40 H 5.930669 6.197879 7.548663 8.540466 8.353505 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990769 4.917900 4.969562 4.035298 45 H 3.457257 4.471175 5.688346 6.113847 5.417633 46 H 3.347392 3.694098 4.800139 5.516432 5.289825 47 H 4.007582 4.730951 5.656628 5.990084 5.435399 48 H 2.667843 3.178200 3.938674 4.280928 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971761 4.165240 0.000000 34 H 4.434366 4.967850 4.926361 0.000000 35 H 2.796750 7.125199 4.719852 3.514820 0.000000 36 H 7.805877 8.862573 8.517754 5.285133 5.201968 37 H 9.093488 8.520066 9.255200 5.683759 6.805552 38 H 11.009771 9.279405 10.905255 7.065392 8.938880 39 H 9.467451 7.467985 9.521474 5.037110 8.088457 40 H 7.143391 6.521286 7.581887 2.782710 5.628291 41 H 3.371846 5.124641 4.129503 3.185811 4.516369 42 H 3.388285 7.772692 4.646755 6.937081 6.028555 43 H 2.134558 7.862623 3.941948 6.556737 4.534209 44 H 2.799894 5.165122 2.693951 3.631337 2.579782 45 H 4.099206 4.604730 3.798471 2.526340 3.094641 46 H 4.288388 7.320209 6.177613 2.623560 3.062939 47 H 4.442003 8.546116 6.759272 3.893360 2.514766 48 H 3.111583 7.776589 5.647237 3.725132 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304611 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294490 4.960164 4.302348 0.000000 40 H 4.753789 4.298222 4.959741 2.479161 0.000000 41 H 8.257095 8.866388 10.171765 7.449324 5.535830 42 H 11.070743 12.231032 13.937625 11.671123 9.565552 43 H 9.656038 11.097375 13.092073 11.581054 9.260711 44 H 5.955518 7.009260 8.973172 8.261429 6.070440 45 H 4.829101 5.474919 7.277829 6.601124 4.538451 46 H 5.804367 6.860882 8.438086 6.353206 4.009105 47 H 5.388532 6.968753 8.867372 7.527389 5.132953 48 H 6.710721 8.105396 9.918104 8.070676 5.680562 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966883 4.506968 0.000000 45 H 4.552392 7.169273 6.066828 1.778052 0.000000 46 H 3.522587 6.479418 6.126620 4.755400 4.377771 47 H 4.895921 6.910544 6.020043 4.915169 4.848633 48 H 3.518319 5.183455 4.621827 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776390 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722475 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8893868478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000089 0.000038 -0.000034 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3300 1953. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000002984 -0.000001318 2 9 -0.000000756 -0.000001403 -0.000000269 3 9 0.000001327 0.000002773 0.000000711 4 8 0.000000397 0.000000527 0.000000470 5 7 -0.000001671 0.000001258 0.000000692 6 7 -0.000001968 0.000001075 0.000000942 7 7 -0.000002683 0.000002219 0.000001609 8 7 0.000000799 -0.000000915 -0.000000360 9 7 0.000001413 0.000001168 0.000000361 10 6 -0.000002720 0.000002319 0.000001907 11 6 -0.000002642 0.000001051 0.000001224 12 6 -0.000001862 -0.000000682 0.000000320 13 6 -0.000000201 0.000000505 -0.000000219 14 6 0.000000330 -0.000001302 -0.000000706 15 6 0.000002132 -0.000000727 -0.000000763 16 6 0.000000397 -0.000001394 -0.000000910 17 6 0.000000153 -0.000002638 -0.000001236 18 6 0.000000500 -0.000001556 -0.000000719 19 6 0.000001131 0.000000865 -0.000000191 20 6 0.000000647 -0.000000927 -0.000000429 21 6 0.000000082 -0.000001352 -0.000000934 22 6 0.000000673 -0.000001027 -0.000000293 23 6 0.000000681 0.000000321 -0.000000193 24 6 0.000001655 0.000000563 0.000000065 25 6 0.000000889 0.000000335 -0.000000251 26 6 -0.000000269 0.000000422 0.000000295 27 6 0.000000615 0.000001547 0.000000147 28 6 0.000000193 0.000001828 0.000001066 29 6 0.000000030 0.000001158 0.000000435 30 6 -0.000000370 0.000000135 -0.000000025 31 6 -0.000000606 -0.000000385 0.000000393 32 1 -0.000002803 0.000002920 0.000001931 33 1 -0.000002628 0.000000749 0.000001104 34 1 0.000000466 0.000000635 0.000000065 35 1 0.000000141 -0.000001762 -0.000000806 36 1 0.000000113 -0.000003258 -0.000001330 37 1 -0.000000230 -0.000002262 -0.000000915 38 1 0.000000085 -0.000001279 -0.000000587 39 1 0.000001771 0.000001620 0.000000187 40 1 0.000001453 0.000000605 -0.000000172 41 1 0.000000867 0.000001973 0.000000522 42 1 0.000000096 0.000001502 0.000000568 43 1 -0.000000765 -0.000000456 0.000000030 44 1 -0.000001805 -0.000000860 0.000000136 45 1 -0.000001416 -0.000000502 0.000000177 46 1 0.000002182 -0.000000266 -0.000000734 47 1 0.000002184 -0.000001607 -0.000001279 48 1 0.000001909 -0.000000529 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000103 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 27 112 DE= 1.96D-11 DEPred=-5.99D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00227 0.00280 0.00302 0.00573 Eigenvalues --- 0.00711 0.00874 0.00948 0.01362 0.01650 Eigenvalues --- 0.01728 0.01801 0.01924 0.02028 0.02102 Eigenvalues --- 0.02148 0.02153 0.02178 0.02196 0.02201 Eigenvalues --- 0.02209 0.02210 0.02225 0.02234 0.02245 Eigenvalues --- 0.02256 0.02268 0.02273 0.02316 0.02404 Eigenvalues --- 0.02493 0.02900 0.03161 0.03842 0.04587 Eigenvalues --- 0.04836 0.05005 0.05180 0.05406 0.05574 Eigenvalues --- 0.05660 0.05908 0.06650 0.06873 0.07107 Eigenvalues --- 0.07696 0.08405 0.08635 0.09355 0.12615 Eigenvalues --- 0.14313 0.15209 0.15548 0.15946 0.15974 Eigenvalues --- 0.15978 0.15988 0.15994 0.16000 0.16007 Eigenvalues --- 0.16014 0.16068 0.16191 0.17274 0.18029 Eigenvalues --- 0.18945 0.19954 0.21367 0.21936 0.22016 Eigenvalues --- 0.22556 0.22864 0.23077 0.23594 0.23847 Eigenvalues --- 0.24085 0.24574 0.24741 0.24764 0.24917 Eigenvalues --- 0.25033 0.25226 0.25844 0.26758 0.27097 Eigenvalues --- 0.27631 0.29396 0.30190 0.30457 0.30917 Eigenvalues --- 0.33375 0.33538 0.34347 0.34576 0.34582 Eigenvalues --- 0.34677 0.34728 0.34944 0.35373 0.35488 Eigenvalues --- 0.35498 0.35527 0.35550 0.35561 0.35609 Eigenvalues --- 0.35687 0.35999 0.36158 0.36624 0.37466 Eigenvalues --- 0.38752 0.39629 0.40024 0.42174 0.42536 Eigenvalues --- 0.42990 0.43746 0.45577 0.45818 0.46130 Eigenvalues --- 0.46737 0.47015 0.47180 0.47327 0.47790 Eigenvalues --- 0.48129 0.49242 0.49395 0.50548 0.52452 Eigenvalues --- 0.52847 0.53608 0.54179 0.56176 0.59920 Eigenvalues --- 0.64583 0.67664 1.30009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.40676998D-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: 0.61498 0.38502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.994099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947807 6.665219 2 9 0 -2.011081 10.803295 2.889628 3 9 0 2.350931 9.528697 -0.056993 4 8 0 1.107016 8.410694 4.442768 5 7 0 1.133991 11.171118 5.057325 6 7 0 2.182995 10.901955 5.860183 7 7 0 2.700880 12.556642 4.412180 8 7 0 -0.483137 7.355948 6.490736 9 7 0 3.712761 4.224496 12.038984 10 6 0 3.095344 11.756932 5.438401 11 6 0 1.461329 12.153717 4.199015 12 6 0 -0.086779 10.393086 5.138059 13 6 0 -0.044952 9.172877 4.182939 14 6 0 -1.330282 8.308136 4.366298 15 6 0 -1.303729 7.079558 3.447134 16 6 0 -1.463341 7.861013 5.798926 17 6 0 -2.194672 7.256123 8.036020 18 6 0 -0.876021 7.013151 7.769755 19 6 0 2.938085 4.697844 11.320212 20 6 0 0.107443 6.424292 8.696807 21 6 0 -0.143003 6.371742 10.074295 22 6 0 0.779600 5.803440 10.938324 23 6 0 1.975741 5.285402 10.427486 24 6 0 2.242362 5.339964 9.055139 25 6 0 1.310117 5.907357 8.199177 26 6 0 0.061344 9.664372 2.744313 27 6 0 1.175571 9.352830 1.966133 28 6 0 1.266262 9.841974 0.672080 29 6 0 0.287215 10.640532 0.103491 30 6 0 -0.829291 10.957364 0.870832 31 6 0 -0.919823 10.467444 2.162865 32 1 0 4.075960 11.809870 5.889615 33 1 0 0.773190 12.537905 3.458380 34 1 0 0.973111 7.974688 5.303973 35 1 0 -2.195469 8.928501 4.118927 36 1 0 -2.751173 7.051705 8.938608 37 1 0 -1.057085 6.792248 10.479412 38 1 0 0.584385 5.765894 12.003953 39 1 0 3.171312 4.937195 8.667599 40 1 0 1.505732 5.947091 7.133910 41 1 0 1.965752 8.735906 2.374016 42 1 0 0.400657 11.002012 -0.911391 43 1 0 -1.628456 11.578217 0.483472 44 1 0 -0.935169 11.038175 4.903928 45 1 0 -0.171139 10.053132 6.171767 46 1 0 -0.415887 6.478985 3.655725 47 1 0 -2.191673 6.465497 3.611374 48 1 0 -1.283258 7.386186 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828571 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226028 4.800532 0.000000 5 N 5.455327 3.837406 5.507697 2.828135 0.000000 6 N 5.988036 5.140448 6.076760 3.061564 1.348124 7 N 7.641816 5.253092 5.409660 4.441871 2.188842 8 N 2.555500 5.214096 7.458253 2.799151 4.384666 9 N 9.343794 12.639370 13.277868 9.056305 10.180824 10 C 7.260739 5.786298 5.976498 4.017716 2.082138 11 C 6.583824 3.949148 5.078949 3.767648 1.345119 12 C 4.072394 2.987751 5.803289 2.416289 1.449873 13 C 4.022145 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840160 15 C 3.723329 3.831107 5.624387 2.928293 5.027530 16 C 1.734083 4.173854 7.184819 2.957709 4.272342 17 C 1.716941 6.253118 9.556357 5.014542 5.939682 18 C 2.539520 6.282451 8.831713 4.117572 5.355942 19 C 8.188669 11.525863 12.374274 8.027284 9.185956 20 C 3.984497 7.575430 9.555081 4.800186 6.068937 21 C 4.696626 8.645682 10.900874 6.118330 7.059371 22 C 6.071653 9.877650 11.715102 7.006941 7.970177 23 C 6.755328 10.156831 11.316829 6.807274 8.011794 24 C 6.293536 9.271099 10.029367 5.656178 7.156351 25 C 4.977570 7.949332 9.075337 4.518690 6.132654 26 C 5.240888 2.369221 3.620487 2.355820 2.961567 27 C 6.417435 3.620973 2.346366 2.650669 3.586554 28 C 7.575780 4.072178 1.343948 4.036337 4.584156 29 C 7.801993 3.615414 2.349650 4.947078 5.053615 30 C 6.869146 2.344334 3.607736 4.795158 4.628919 31 C 5.549273 1.353449 4.062862 3.679165 3.618177 32 H 8.066250 6.860408 6.598608 4.739451 3.123442 33 H 6.731427 3.329342 4.889012 4.256093 2.134223 34 H 4.164957 4.768174 5.749199 0.974528 3.209967 35 H 2.834520 2.249451 6.202281 3.358482 4.122527 36 H 2.452790 7.156279 10.634274 6.078244 6.865015 37 H 4.417690 8.637328 11.406951 6.613907 7.305775 38 H 6.771036 10.732324 12.757185 8.027429 8.818966 39 H 7.120631 9.728992 9.893099 5.845999 7.486425 40 H 4.918568 7.346062 8.077830 3.670226 5.633902 41 H 6.582427 4.511668 2.585862 2.263388 3.717826 42 H 8.834451 4.505964 2.589252 5.990066 6.015974 43 H 7.292115 2.556657 4.508675 5.761253 5.358822 44 H 4.094474 2.295683 6.139031 3.359589 2.079094 45 H 3.531361 3.836740 6.740424 2.705682 2.048229 46 H 4.207421 4.672388 5.544393 2.582667 5.136411 47 H 3.481119 4.401138 6.593584 3.918719 5.940849 48 H 4.619306 3.528046 4.881536 3.307593 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442482 0.000000 9 N 9.225303 11.340930 7.628539 0.000000 10 C 1.319571 1.359510 5.769020 10.034266 0.000000 11 C 2.201634 1.320710 5.661406 11.375703 2.088905 12 C 2.435627 3.602626 3.348289 10.005537 3.475080 13 C 3.281250 4.363715 2.969707 10.016202 4.256170 14 C 4.615485 5.856806 2.477409 10.048806 5.712247 15 C 5.708832 6.853223 3.164376 10.350673 6.722709 16 C 4.748351 6.427498 1.301726 8.885641 6.007476 17 C 6.098387 8.074290 2.308077 7.753209 7.415469 18 C 5.303473 7.402555 1.381215 6.860017 6.611384 19 C 8.298979 10.466034 6.487998 1.157935 9.189731 20 C 5.692434 7.917680 2.466479 5.385867 6.926890 21 C 6.609979 8.854389 3.731789 4.830898 7.808884 22 C 7.331567 9.585803 4.877071 3.508269 8.429465 23 C 7.242159 9.464706 5.082445 2.596090 8.247738 24 C 6.414593 8.593471 4.250729 3.508515 7.415244 25 C 5.583799 7.777439 2.869312 4.832063 6.710175 26 C 3.967576 4.256073 4.434069 11.371720 4.565312 27 C 4.310258 4.309771 5.216406 11.584450 4.639168 28 C 5.374046 4.838997 6.564868 12.913091 5.452561 29 C 6.066451 5.297363 7.223492 13.976977 6.131330 30 C 5.828428 5.249852 6.683812 13.809032 6.074929 31 C 4.846281 4.746963 5.348137 12.568729 5.339801 32 H 2.099642 2.152052 6.401886 9.771620 1.080743 33 H 3.229944 2.150831 6.134021 12.303682 3.150048 34 H 3.215910 4.977428 1.977853 8.181075 4.339045 35 H 5.108565 6.101118 3.321217 10.943589 6.142779 36 H 6.974750 8.973169 3.350914 7.706354 8.280844 37 H 6.980335 9.173976 4.068993 5.637113 8.203813 38 H 8.165817 10.403308 5.836389 3.487674 9.236012 39 H 6.666086 8.739901 4.893271 3.488172 7.546012 40 H 5.160594 7.247231 2.520744 5.647837 6.257464 41 H 4.110027 4.392328 4.984850 10.808167 4.448936 42 H 7.002925 6.004024 8.298576 14.987227 6.939099 43 H 6.625218 5.927497 7.431456 14.701553 6.848179 44 H 3.264342 3.970946 4.034983 10.905893 4.128839 45 H 2.521811 4.196690 2.733840 9.136843 3.756418 46 H 5.583591 6.871999 2.968312 9.612881 6.585089 47 H 6.623973 7.853688 3.464495 10.531336 7.699991 48 H 6.029560 6.830814 4.169380 11.308693 6.893023 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754952 2.547339 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956867 2.518775 1.506668 2.483359 17 C 7.216327 4.762555 4.810559 3.914175 4.677908 18 C 6.681227 4.355764 4.268528 3.669722 4.344236 19 C 10.415483 8.933342 8.936727 8.922448 9.254777 20 C 7.408741 5.334204 5.287054 4.936520 5.475385 21 C 8.397859 6.367165 6.524112 6.143329 6.765172 22 C 9.284883 7.447049 7.593959 7.342795 7.879509 23 C 9.286131 7.636784 7.628239 7.536890 7.918285 24 C 8.403522 6.804590 6.607673 6.599928 6.859348 25 C 7.418974 5.607453 5.350701 5.237023 5.548708 26 C 3.205145 2.506589 1.523979 2.531173 3.006435 27 C 3.593381 3.568862 2.536985 3.623738 3.675332 28 C 4.221549 4.698874 3.806982 4.768852 4.683666 29 C 4.521237 5.054501 4.348131 5.121317 5.137275 30 C 4.213669 4.367948 3.843129 4.414486 4.679723 31 C 3.557992 3.090513 2.553821 3.112266 3.643419 32 H 3.132516 4.460998 5.181543 6.618919 7.568529 33 H 1.081515 2.856767 3.538044 4.810390 5.840143 34 H 4.350123 2.645665 1.931016 2.509191 3.071336 35 H 4.876536 2.762285 2.165305 1.092975 2.159884 36 H 8.138762 5.719091 5.868508 4.950108 5.679098 37 H 8.633142 6.514413 6.807156 6.304183 7.042465 38 H 10.123752 8.306736 8.554054 8.274220 8.860577 39 H 8.658549 7.269082 6.956833 7.080168 7.202011 40 H 6.865696 5.127025 4.638808 4.612720 4.771569 41 H 3.907236 3.820872 2.739722 3.875050 3.818976 42 H 5.344875 6.099527 5.431068 6.173096 6.106335 43 H 4.866542 5.044451 4.688199 5.085142 5.396914 44 H 2.735789 1.091203 2.188983 2.810386 4.234233 45 H 3.311972 1.091438 2.178579 2.765563 4.189096 46 H 6.001807 4.198311 2.769946 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239772 2.812160 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715931 3.024243 2.501925 3.721202 1.401056 22 C 5.973090 4.402267 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263942 1.438155 2.789778 24 C 5.539931 4.939386 3.765113 2.454976 2.421166 25 C 4.155725 3.758902 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758706 10.319306 6.777347 27 C 4.886684 7.252465 6.585222 10.595950 7.417494 28 C 6.136733 8.537699 7.935276 11.943190 8.798844 29 C 6.574812 8.974353 8.560526 12.967555 9.573614 30 C 5.854530 8.179448 7.946958 12.750069 9.092420 31 C 4.506643 6.814086 6.585686 11.490376 7.752080 32 H 6.803349 8.041424 7.146017 9.020369 7.254923 33 H 5.688017 7.593432 7.199357 11.312017 8.078403 34 H 2.488814 4.244439 3.228609 7.126988 3.829416 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209955 6.601542 2.936631 37 H 4.818117 2.734858 2.724670 4.588557 2.160833 38 H 6.861856 5.068376 4.649395 2.673600 3.405609 39 H 6.185306 5.879635 4.636445 2.673582 3.405819 40 H 3.776331 4.027451 2.685802 4.597540 2.150716 41 H 4.924847 7.180333 6.336999 9.863356 6.983878 42 H 7.639942 10.041094 9.638631 13.992612 10.647017 43 H 6.488368 8.720211 8.631101 13.624528 9.850643 44 H 3.342804 5.069543 4.941384 9.816852 6.063076 45 H 2.571805 3.923440 3.505981 8.053127 4.429662 46 H 2.756895 4.791138 4.174002 8.553710 5.068469 47 H 2.695054 4.494729 4.395793 9.426834 5.581153 48 H 3.437681 5.711744 5.399113 10.229156 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038147 9.086502 9.048284 7.955116 6.740189 27 C 8.738869 9.656872 9.422248 8.215543 7.123218 28 C 10.120780 11.042752 10.790443 9.565382 8.493546 29 C 10.854704 11.875753 11.752166 10.585396 9.433420 30 C 10.305468 11.423916 11.461632 10.391011 9.153376 31 C 8.942536 10.082145 10.175550 9.153900 7.886957 32 H 8.055088 8.510738 8.220212 7.432517 6.915463 33 H 9.090176 10.064920 10.129826 9.235395 8.168697 34 H 5.154718 6.041331 5.872641 4.756470 3.573463 35 H 6.798238 8.069772 8.394587 7.545735 6.169675 36 H 2.924840 4.245396 5.261208 5.280060 4.283734 37 H 1.084662 2.135826 3.386933 3.876085 3.403843 38 H 2.149354 1.084012 2.156847 3.409664 3.875954 39 H 3.875746 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145308 1.083807 41 H 8.326489 9.129824 8.761533 7.499756 6.508691 42 H 11.933996 12.945443 12.795728 11.609581 10.477838 43 H 11.013530 12.184035 12.307444 11.285943 10.016286 44 H 7.009695 8.170485 8.489846 7.732972 6.498098 45 H 5.364993 6.456303 6.741772 6.029325 4.846851 46 H 6.425263 7.410924 7.280197 6.125139 4.893752 47 H 6.780501 7.934166 8.075850 7.110701 5.798448 48 H 7.825601 8.926432 8.915806 7.805237 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382213 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532922 5.462876 6.244172 7.014355 7.069402 33 H 3.045292 3.540256 3.908277 3.884775 3.429499 34 H 3.199721 3.616828 5.002712 5.884062 5.638950 35 H 2.743042 4.022250 4.969786 5.021802 4.066061 36 H 7.287357 8.326458 9.605253 10.008535 9.167160 37 H 8.326568 9.166093 10.530078 11.147922 10.474965 38 H 10.060449 10.675835 12.061954 12.863568 12.365121 39 H 8.191668 8.269853 9.571541 10.685972 10.631878 40 H 5.930683 6.197902 7.548689 8.540490 8.353521 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380755 2.166434 1.083592 44 H 2.746691 3.990770 4.917899 4.969561 4.035295 45 H 3.457257 4.471176 5.688345 6.113845 5.417630 46 H 3.347404 3.694110 4.800153 5.516448 5.289841 47 H 4.007578 4.730945 5.656621 5.990079 5.435395 48 H 2.667837 3.178187 3.938663 4.280927 3.910828 31 32 33 34 35 31 C 0.000000 32 H 6.375627 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967824 4.926371 0.000000 35 H 2.796748 7.125198 4.719858 3.514825 0.000000 36 H 7.805883 8.862632 8.517771 5.285145 5.201970 37 H 9.093451 8.520031 9.255126 5.683751 6.805532 38 H 11.009733 9.279325 10.905163 7.065381 8.938865 39 H 9.467449 7.467881 9.521435 5.037105 8.088466 40 H 7.143402 6.521236 7.581884 2.782715 5.628305 41 H 3.371846 5.124614 4.129557 3.185818 4.516367 42 H 3.388286 7.772655 4.646788 6.937085 6.028550 43 H 2.134559 7.862596 3.941952 6.556737 4.534207 44 H 2.799891 5.165125 2.693936 3.631325 2.579788 45 H 4.099204 4.604736 3.798464 2.526322 3.094650 46 H 4.288402 7.320198 6.177650 2.623578 3.062939 47 H 4.441999 8.546106 6.759287 3.893380 2.514759 48 H 3.111587 7.776559 5.647261 3.725135 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304632 0.000000 38 H 4.709098 2.464154 0.000000 39 H 6.294477 4.960165 4.302347 0.000000 40 H 4.753772 4.298221 4.959741 2.479163 0.000000 41 H 8.257105 8.866385 10.171766 7.449347 5.535856 42 H 11.070747 12.231006 13.937603 11.671143 9.565578 43 H 9.656041 11.097332 13.092030 11.581057 9.260726 44 H 5.955540 7.009192 8.973090 8.261378 6.070416 45 H 4.829135 5.474857 7.277748 6.601058 4.538412 46 H 5.804345 6.860901 8.438125 6.353266 4.009152 47 H 5.388516 6.968788 8.867431 7.527465 5.133012 48 H 6.710710 8.105406 9.918130 8.070723 5.680599 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966881 4.506964 0.000000 45 H 4.552395 7.169271 6.066825 1.778052 0.000000 46 H 3.522595 6.479434 6.126637 4.755405 4.377773 47 H 4.895916 6.910539 6.020041 4.915168 4.848638 48 H 3.518300 5.183454 4.621837 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905159149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000088 -0.000018 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3119 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2247 204. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000002872 -0.000001130 2 9 -0.000001097 -0.000001294 -0.000000252 3 9 0.000000838 0.000002902 0.000001021 4 8 0.000000307 0.000001058 0.000000076 5 7 -0.000001971 0.000000396 0.000000879 6 7 -0.000002216 0.000001633 0.000001227 7 7 -0.000003020 0.000002145 0.000001642 8 7 0.000000489 -0.000000951 -0.000000570 9 7 0.000001275 0.000001262 0.000000088 10 6 -0.000002560 0.000002098 0.000001598 11 6 -0.000002375 0.000001378 0.000001168 12 6 -0.000001355 0.000000036 0.000000341 13 6 0.000000126 -0.000000325 0.000000069 14 6 0.000000465 -0.000001145 -0.000000617 15 6 0.000001811 -0.000000929 -0.000000959 16 6 0.000000610 -0.000001521 -0.000000705 17 6 0.000000304 -0.000002602 -0.000001116 18 6 0.000000454 -0.000001483 -0.000000697 19 6 0.000001196 0.000000708 0.000000181 20 6 0.000000642 -0.000000900 -0.000000699 21 6 0.000000267 -0.000001483 -0.000000573 22 6 0.000000129 -0.000000767 -0.000000469 23 6 0.000001092 0.000000186 -0.000000276 24 6 0.000001358 0.000000788 -0.000000155 25 6 0.000001152 0.000000239 -0.000000230 26 6 0.000000044 0.000000358 0.000000214 27 6 0.000000393 0.000001476 0.000000565 28 6 0.000000770 0.000001805 0.000000329 29 6 0.000000039 0.000001126 0.000000564 30 6 -0.000000499 0.000000091 0.000000176 31 6 -0.000000383 -0.000000244 -0.000000109 32 1 -0.000002795 0.000002927 0.000001996 33 1 -0.000002580 0.000000744 0.000001016 34 1 0.000000513 0.000000508 0.000000143 35 1 0.000000117 -0.000001707 -0.000000726 36 1 -0.000000041 -0.000003240 -0.000001380 37 1 -0.000000276 -0.000002284 -0.000000829 38 1 0.000000051 -0.000001279 -0.000000522 39 1 0.000001850 0.000001563 0.000000129 40 1 0.000001567 0.000000561 -0.000000172 41 1 0.000000872 0.000002006 0.000000614 42 1 0.000000119 0.000001477 0.000000566 43 1 -0.000000815 -0.000000480 0.000000024 44 1 -0.000001800 -0.000000911 0.000000174 45 1 -0.000001470 -0.000000622 0.000000156 46 1 0.000002245 -0.000000178 -0.000000692 47 1 0.000002281 -0.000001633 -0.000001289 48 1 0.000001921 -0.000000616 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003240 RMS 0.000001243 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 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 27 113 DE= 2.00D-11 DEPred=-2.99D-11 R=-6.68D-01 Trust test=-6.68D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00246 0.00311 0.00335 0.00582 Eigenvalues --- 0.00719 0.00914 0.00960 0.01358 0.01647 Eigenvalues --- 0.01758 0.01801 0.01925 0.02027 0.02103 Eigenvalues --- 0.02148 0.02153 0.02179 0.02197 0.02202 Eigenvalues --- 0.02210 0.02210 0.02224 0.02234 0.02246 Eigenvalues --- 0.02255 0.02270 0.02274 0.02315 0.02409 Eigenvalues --- 0.02493 0.02953 0.03166 0.03859 0.04576 Eigenvalues --- 0.04892 0.05018 0.05199 0.05453 0.05584 Eigenvalues --- 0.05662 0.05901 0.06658 0.06886 0.07583 Eigenvalues --- 0.07733 0.08406 0.08639 0.09406 0.12675 Eigenvalues --- 0.14280 0.15459 0.15590 0.15946 0.15976 Eigenvalues --- 0.15982 0.15988 0.15994 0.16000 0.16007 Eigenvalues --- 0.16014 0.16060 0.16186 0.17289 0.17983 Eigenvalues --- 0.19100 0.20078 0.21389 0.22001 0.22043 Eigenvalues --- 0.22513 0.22925 0.23106 0.23597 0.23808 Eigenvalues --- 0.24069 0.24594 0.24726 0.24785 0.24922 Eigenvalues --- 0.25032 0.25223 0.25844 0.26734 0.27227 Eigenvalues --- 0.27820 0.29424 0.30256 0.30440 0.30929 Eigenvalues --- 0.33369 0.33910 0.34439 0.34577 0.34607 Eigenvalues --- 0.34675 0.34722 0.34955 0.35378 0.35489 Eigenvalues --- 0.35508 0.35529 0.35550 0.35583 0.35607 Eigenvalues --- 0.35686 0.36001 0.36255 0.36621 0.37590 Eigenvalues --- 0.38778 0.39716 0.39799 0.42222 0.42536 Eigenvalues --- 0.43008 0.43850 0.45566 0.45819 0.46152 Eigenvalues --- 0.46893 0.46993 0.47217 0.47402 0.47736 Eigenvalues --- 0.48109 0.49350 0.49750 0.51134 0.52440 Eigenvalues --- 0.52786 0.53517 0.54187 0.56199 0.59924 Eigenvalues --- 0.64623 0.67651 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.80845124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42405925D-03 Quartic linear search produced a step of -0.70641. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93278 A19 1.91821 0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 -0.00000 0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 -0.00000 0.00000 -0.00000 1.89982 A37 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 0.00000 2.08634 A55 2.10272 0.00000 -0.00000 0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 -0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 -0.00000 0.00000 2.08658 A61 2.09375 -0.00000 -0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 -0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10660 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 0.00000 2.12953 A68 2.04665 -0.00000 -0.00000 0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09493 -0.00000 -0.00000 0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 -0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 0.00000 2.07379 A74 2.14147 -0.00000 -0.00000 0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 0.00000 2.06234 A76 2.09764 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0.00000 3.08478 D10 -0.00741 0.00000 0.00000 -0.00000 0.00000 -0.00741 D11 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D12 -3.07927 0.00000 -0.00000 -0.00000 -0.00000 -3.07927 D13 0.07109 -0.00000 -0.00000 0.00000 -0.00000 0.07109 D14 -1.57163 -0.00000 -0.00002 0.00000 -0.00002 -1.57165 D15 2.57338 -0.00000 -0.00002 -0.00000 -0.00002 2.57336 D16 0.52077 -0.00000 -0.00002 -0.00000 -0.00002 0.52075 D17 1.49335 -0.00000 -0.00002 -0.00000 -0.00002 1.49333 D18 -0.64483 -0.00000 -0.00002 -0.00000 -0.00002 -0.64485 D19 -2.69744 -0.00000 -0.00002 -0.00000 -0.00002 -2.69746 D20 -0.00318 0.00000 0.00000 -0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 -0.00000 0.00000 0.00000 3.13163 D22 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D23 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 -0.00000 0.00000 0.00000 0.00502 D25 3.13741 0.00000 0.00000 -0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 -0.00000 0.00000 0.00000 -3.12764 D28 0.01259 -0.00000 -0.00000 0.00000 -0.00000 0.01258 D29 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D30 0.94850 -0.00000 -0.00000 -0.00000 -0.00001 0.94849 D31 3.07546 0.00000 -0.00000 -0.00000 -0.00001 3.07546 D32 -1.09210 -0.00000 -0.00000 -0.00000 -0.00001 -1.09210 D33 3.06905 -0.00000 -0.00000 -0.00000 -0.00000 3.06905 D34 -1.08717 0.00000 -0.00000 -0.00000 -0.00000 -1.08718 D35 1.02845 -0.00000 -0.00000 -0.00000 -0.00000 1.02845 D36 -1.10899 -0.00000 -0.00000 -0.00000 -0.00000 -1.10900 D37 1.01797 0.00000 -0.00000 -0.00000 -0.00000 1.01797 D38 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 D39 -1.01008 -0.00000 -0.00000 0.00000 -0.00000 -1.01008 D40 1.11298 -0.00000 -0.00000 0.00000 -0.00000 1.11298 D41 -3.10542 -0.00000 -0.00000 0.00000 -0.00000 -3.10543 D42 -3.12566 -0.00000 -0.00000 0.00000 -0.00000 -3.12566 D43 -1.00260 -0.00000 -0.00000 0.00000 -0.00000 -1.00260 D44 1.06218 -0.00000 -0.00000 0.00000 -0.00000 1.06218 D45 1.05311 -0.00000 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0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 0.00000 0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D111 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000035 0.000004 NO Predicted change in Energy=-1.528497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963016 7.947849 6.665239 2 9 0 -2.011084 10.803293 2.889617 3 9 0 2.350927 9.528673 -0.056994 4 8 0 1.107014 8.410705 4.442776 5 7 0 1.133992 11.171127 5.057319 6 7 0 2.182983 10.901977 5.860198 7 7 0 2.700895 12.556632 4.412167 8 7 0 -0.483139 7.355953 6.490741 9 7 0 3.712759 4.224463 12.038969 10 6 0 3.095341 11.756942 5.438411 11 6 0 1.461345 12.153707 4.198993 12 6 0 -0.086781 10.393100 5.138053 13 6 0 -0.044954 9.172885 4.182941 14 6 0 -1.330284 8.308144 4.366305 15 6 0 -1.303732 7.079561 3.447148 16 6 0 -1.463340 7.861029 5.798936 17 6 0 -2.194665 7.256158 8.036037 18 6 0 -0.876019 7.013165 7.769763 19 6 0 2.938084 4.697819 11.320200 20 6 0 0.107444 6.424295 8.696810 21 6 0 -0.143025 6.371683 10.074292 22 6 0 0.779576 5.803373 10.938316 23 6 0 1.975742 5.285387 10.427480 24 6 0 2.242385 5.340010 9.055140 25 6 0 1.310141 5.907410 8.199183 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175568 9.352822 1.966132 28 6 0 1.266260 9.841957 0.672076 29 6 0 0.287212 10.640510 0.103482 30 6 0 -0.829294 10.957348 0.870820 31 6 0 -0.919826 10.467438 2.162857 32 1 0 4.075951 11.809887 5.889638 33 1 0 0.773219 12.537880 3.458339 34 1 0 0.973105 7.974695 5.303978 35 1 0 -2.195472 8.928508 4.118933 36 1 0 -2.751164 7.051757 8.938630 37 1 0 -1.057127 6.792146 10.479409 38 1 0 0.584342 5.765779 12.003939 39 1 0 3.171354 4.937280 8.667601 40 1 0 1.505776 5.947191 7.133921 41 1 0 1.965749 8.735901 2.374020 42 1 0 0.400654 11.001984 -0.911403 43 1 0 -1.628459 11.578198 0.483456 44 1 0 -0.935170 11.038189 4.903916 45 1 0 -0.171145 10.053151 6.171762 46 1 0 -0.415885 6.478994 3.655735 47 1 0 -2.191671 6.465497 3.611397 48 1 0 -1.283270 7.386185 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455310 3.837413 5.507702 2.828130 0.000000 6 N 5.988010 5.140456 6.076787 3.061573 1.348124 7 N 7.641799 5.253104 5.409659 4.441858 2.188842 8 N 2.555499 5.214102 7.458250 2.799152 4.384674 9 N 9.343797 12.639383 13.277859 9.056306 10.180845 10 C 7.260715 5.786310 5.976522 4.017715 2.082139 11 C 6.583812 3.949158 5.078935 3.767630 1.345119 12 C 4.072380 2.987752 5.803290 2.416288 1.449873 13 C 4.022139 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882736 2.440653 3.840160 15 C 3.723340 3.831105 5.624384 2.928295 5.027530 16 C 1.734083 4.173856 7.184817 2.957708 4.272339 17 C 1.716941 6.253119 9.556353 5.014538 5.939672 18 C 2.539520 6.282457 8.831710 4.117570 5.355945 19 C 8.188671 11.525876 12.374266 8.027286 9.185976 20 C 3.984498 7.575439 9.555076 4.800185 6.068947 21 C 4.696625 8.645713 10.900887 6.118348 7.059423 22 C 6.071652 9.877679 11.715112 7.006956 7.970227 23 C 6.755330 10.156842 11.316821 6.807275 8.011811 24 C 6.293540 9.271091 10.029340 5.656160 7.156329 25 C 4.977574 7.949320 9.075309 4.518666 6.132622 26 C 5.240884 2.369221 3.620487 2.355820 2.961571 27 C 6.417431 3.620973 2.346366 2.650669 3.586557 28 C 7.575778 4.072179 1.343947 4.036337 4.584162 29 C 7.801991 3.615414 2.349650 4.947078 5.053621 30 C 6.869144 2.344334 3.607736 4.795158 4.628927 31 C 5.549270 1.353449 4.062862 3.679165 3.618183 32 H 8.066222 6.860420 6.598642 4.739455 3.123442 33 H 6.731422 3.329352 4.888974 4.256067 2.134223 34 H 4.164949 4.768174 5.749197 0.974528 3.209969 35 H 2.834518 2.249452 6.202282 3.358483 4.122528 36 H 2.452788 7.156276 10.634270 6.078238 6.865000 37 H 4.417686 8.637377 11.406981 6.613939 7.305857 38 H 6.771033 10.732364 12.757206 8.027454 8.819038 39 H 7.120636 9.728970 9.893055 5.845967 7.486376 40 H 4.918577 7.346030 8.077782 3.670175 5.633828 41 H 6.582424 4.511668 2.585862 2.263388 3.717827 42 H 8.834450 4.505964 2.589252 5.990066 6.015981 43 H 7.292114 2.556657 4.508676 5.761253 5.358830 44 H 4.094462 2.295685 6.139031 3.359589 2.079095 45 H 3.531339 3.836739 6.740426 2.705682 2.048228 46 H 4.207436 4.672382 5.544381 2.582666 5.136406 47 H 3.481134 4.401142 6.593584 3.918718 5.940848 48 H 4.619312 3.528041 4.881539 3.307602 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481080 6.442485 0.000000 9 N 9.225324 11.340944 7.628540 0.000000 10 C 1.319571 1.359510 5.769023 10.034281 0.000000 11 C 2.201634 1.320710 5.661411 11.375719 2.088905 12 C 2.435627 3.602626 3.348303 10.005560 3.475080 13 C 3.281258 4.363711 2.969712 10.016209 4.256173 14 C 4.615488 5.856804 2.477408 10.048806 5.712248 15 C 5.708840 6.853218 3.164368 10.350659 6.722712 16 C 4.748346 6.427493 1.301726 8.885642 6.007470 17 C 6.098366 8.074277 2.308076 7.753212 7.415448 18 C 5.303469 7.402553 1.381215 6.860019 6.611378 19 C 8.298999 10.466046 6.487998 1.157935 9.189744 20 C 5.692439 7.917683 2.466479 5.385868 6.926891 21 C 6.610027 8.854441 3.731796 4.830898 7.808932 22 C 7.331616 9.585853 4.877077 3.508269 8.429514 23 C 7.242175 9.464716 5.082446 2.596090 8.247748 24 C 6.414566 8.593431 4.250724 3.508515 7.415206 25 C 5.583762 7.777392 2.869304 4.832063 6.710128 26 C 3.967592 4.256074 4.434072 11.371724 4.565324 27 C 4.310280 4.309769 5.216405 11.584448 4.639185 28 C 5.374071 4.839000 6.564867 12.913088 5.452582 29 C 6.066473 5.297373 7.223492 13.976977 6.131352 30 C 5.828445 5.249865 6.683815 13.809038 6.074948 31 C 4.846295 4.746972 5.348141 12.568737 5.339816 32 H 2.099642 2.152052 6.401887 9.771633 1.080743 33 H 3.229944 2.150831 6.134026 12.303698 3.150048 34 H 3.215924 4.977422 1.977852 8.181078 4.339049 35 H 5.108566 6.101121 3.321218 10.943592 6.142781 36 H 6.974721 8.973152 3.350915 7.706360 8.280817 37 H 6.980411 9.174064 4.069006 5.637112 8.203893 38 H 8.165888 10.403388 5.836396 3.487674 9.236087 39 H 6.666033 8.739826 4.893262 3.488173 7.545941 40 H 5.160512 7.247135 2.520729 5.647836 6.257370 41 H 4.110051 4.392319 4.984847 10.808161 4.448950 42 H 7.002948 6.004035 8.298576 14.987226 6.939123 43 H 6.625234 5.927513 7.431459 14.701561 6.848198 44 H 3.264338 3.970951 4.034998 10.905919 4.128839 45 H 2.521804 4.196690 2.733856 9.136872 3.756413 46 H 5.583596 6.871986 2.968305 9.612867 6.585087 47 H 6.623976 7.853684 3.464479 10.531310 7.699991 48 H 6.029576 6.830816 4.169375 11.308683 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754948 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216321 4.762551 4.810556 3.914174 4.677911 18 C 6.681230 4.355773 4.268530 3.669722 4.344232 19 C 10.415499 8.933364 8.936733 8.922448 9.254764 20 C 7.408749 5.334219 5.287058 4.936520 5.475377 21 C 8.397913 6.367214 6.524137 6.143336 6.765158 22 C 9.284935 7.447095 7.593981 7.342800 7.879494 23 C 9.286144 7.636804 7.628245 7.536890 7.918273 24 C 8.403491 6.804580 6.607660 6.599921 6.859341 25 C 7.418935 5.607435 5.350683 5.237015 5.548703 26 C 3.205137 2.506590 1.523979 2.531173 3.006433 27 C 3.593367 3.568863 2.536984 3.623737 3.675330 28 C 4.221538 4.698875 3.806982 4.768851 4.683664 29 C 4.521234 5.054502 4.348131 5.121317 5.137272 30 C 4.213672 4.367949 3.843129 4.414486 4.679721 31 C 3.557994 3.090514 2.553822 3.112267 3.643418 32 H 3.132516 4.460998 5.181549 6.618921 7.568535 33 H 1.081515 2.856767 3.538029 4.810384 5.840128 34 H 4.350116 2.645671 1.931017 2.509187 3.071330 35 H 4.876538 2.762284 2.165305 1.092975 2.159884 36 H 8.138752 5.719082 5.868503 4.950107 5.679102 37 H 8.633230 6.514486 6.807197 6.304198 7.042451 38 H 10.123830 8.306798 8.554086 8.274229 8.860560 39 H 8.658487 7.269052 6.956806 7.080156 7.202006 40 H 6.865611 5.126972 4.638766 4.612704 4.771572 41 H 3.907217 3.820872 2.739721 3.875049 3.818974 42 H 5.344874 6.099528 5.431068 6.173096 6.106332 43 H 4.866551 5.044453 4.688199 5.085143 5.396911 44 H 2.735796 1.091203 2.188984 2.810389 4.234235 45 H 3.311975 1.091438 2.178579 2.765561 4.189095 46 H 6.001790 4.198310 2.769942 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239775 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539928 4.939394 3.765114 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861014 6.236298 5.758707 10.319310 6.777349 27 C 4.886682 7.252462 6.585221 10.595948 7.417492 28 C 6.136732 8.537697 7.935275 11.943186 8.798842 29 C 6.574811 8.974351 8.560526 12.967555 9.573614 30 C 5.854530 8.179448 7.946960 12.750074 9.092424 31 C 4.506644 6.814086 6.585690 11.490383 7.752085 32 H 6.803341 8.041399 7.146007 9.020380 7.254919 33 H 5.688016 7.593434 7.199364 11.312032 8.078413 34 H 2.488809 4.244432 3.228606 7.126991 3.829415 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818128 2.734843 2.724671 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185300 5.879645 4.636446 2.673582 3.405819 40 H 3.776323 4.027464 2.685804 4.597539 2.150717 41 H 4.924845 7.180328 6.336995 9.863350 6.983874 42 H 7.639941 10.041093 9.638631 13.992611 10.647016 43 H 6.488369 8.720212 8.631105 13.624536 9.850648 44 H 3.342809 5.069543 4.941397 9.816878 6.063094 45 H 2.571802 3.923432 3.505991 8.053155 4.429681 46 H 2.756899 4.791146 4.174001 8.553696 5.068461 47 H 2.695051 4.494729 4.395781 9.426809 5.581134 48 H 3.437681 5.711746 5.399110 10.229147 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038170 9.086522 9.048288 7.955099 6.740169 27 C 8.738886 9.656887 9.422246 8.215521 7.123194 28 C 10.120797 11.042767 10.790440 9.565359 8.493522 29 C 10.854724 11.875771 11.752167 10.585376 9.433398 30 C 10.305493 11.423939 11.461637 10.390996 9.153358 31 C 8.942562 10.082169 10.175556 9.153887 7.886940 32 H 8.055132 8.510784 8.220218 7.432474 6.915412 33 H 9.090232 10.064973 10.129839 9.235365 8.168661 34 H 5.154735 6.041346 5.872643 4.756454 3.573440 35 H 6.798249 8.069781 8.394589 7.545730 6.169667 36 H 2.924828 4.245390 5.261214 5.280074 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326502 9.129835 8.761527 7.499731 6.508663 42 H 11.934016 12.945461 12.795727 11.609560 10.477815 43 H 11.013557 12.184061 12.307451 11.285929 10.016269 44 H 7.009747 8.170535 8.489871 7.732966 6.498084 45 H 5.365047 6.456355 6.741798 6.029320 4.846835 46 H 6.425250 7.410909 7.280186 6.125133 4.893750 47 H 6.780469 7.934133 8.075827 7.110690 5.798442 48 H 7.825592 8.926422 8.915797 7.805231 6.523419 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462901 6.244203 7.014384 7.069426 33 H 3.045270 3.540221 3.908242 3.884750 3.429488 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022250 4.969788 5.021804 4.066063 36 H 7.287354 8.326454 9.605249 10.008532 9.167158 37 H 8.326608 9.166126 10.530112 11.147961 10.475008 38 H 10.060480 10.675860 12.061980 12.863599 12.365156 39 H 8.191637 8.269815 9.571502 10.685936 10.631848 40 H 5.930640 6.197855 7.548643 8.540447 8.353482 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990770 4.917899 4.969561 4.035295 45 H 3.457257 4.471177 5.688346 6.113846 5.417631 46 H 3.347396 3.694099 4.800141 5.516436 5.289831 47 H 4.007580 4.730945 5.656622 5.990081 5.435399 48 H 2.667839 3.178191 3.938666 4.280926 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971768 4.165240 0.000000 34 H 4.434364 4.967831 4.926357 0.000000 35 H 2.796749 7.125201 4.719860 3.514821 0.000000 36 H 7.805880 8.862598 8.517770 5.285138 5.201968 37 H 9.093495 8.520106 9.255218 5.683780 6.805552 38 H 11.009768 9.279399 10.905242 7.065404 8.938878 39 H 9.467422 7.467804 9.521375 5.037077 8.088454 40 H 7.143364 6.521138 7.581803 2.782662 5.628290 41 H 3.371846 5.124638 4.129519 3.185817 4.516367 42 H 3.388286 7.772688 4.646765 6.937084 6.028552 43 H 2.134559 7.862619 3.941951 6.556737 4.534209 44 H 2.799892 5.165123 2.693948 3.631330 2.579790 45 H 4.099204 4.604730 3.798469 2.526329 3.094646 46 H 4.288394 7.320200 6.177624 2.623570 3.062939 47 H 4.442003 8.546109 6.759278 3.893368 2.514762 48 H 3.111585 7.776576 5.647245 3.725135 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304595 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294496 4.960164 4.302347 0.000000 40 H 4.753796 4.298222 4.959740 2.479161 0.000000 41 H 8.257100 8.866414 10.171787 7.449306 5.535805 42 H 11.070744 12.231045 13.937634 11.671106 9.565535 43 H 9.656040 11.097378 13.092068 11.581028 9.260689 44 H 5.955535 7.009271 8.973157 8.261353 6.070371 45 H 4.829122 5.474938 7.277816 6.601034 4.538362 46 H 5.804356 6.860888 8.438106 6.353263 4.009161 47 H 5.388519 6.968750 8.867391 7.527461 5.133024 48 H 6.710713 8.105398 9.918118 8.070719 5.680600 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966881 4.506965 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522584 6.479423 6.126628 4.755405 4.377772 47 H 4.895914 6.910541 6.020045 4.915172 4.848635 48 H 3.518306 5.183453 4.621833 4.442190 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904692812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000039 0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000067 -0.000000 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2864 2410. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000002991 -0.000001245 2 9 -0.000001011 -0.000001300 -0.000000249 3 9 0.000000952 0.000002879 0.000000923 4 8 0.000000361 0.000000849 0.000000135 5 7 -0.000001910 0.000000671 0.000000941 6 7 -0.000002137 0.000001361 0.000000933 7 7 -0.000002886 0.000002204 0.000001630 8 7 0.000000571 -0.000000724 -0.000000343 9 7 0.000001264 0.000001309 0.000000105 10 6 -0.000002627 0.000002180 0.000001725 11 6 -0.000002616 0.000001195 0.000001325 12 6 -0.000001289 -0.000000201 0.000000293 13 6 -0.000000058 -0.000000056 0.000000051 14 6 0.000000561 -0.000001108 -0.000000643 15 6 0.000001810 -0.000000890 -0.000000895 16 6 0.000000593 -0.000001598 -0.000000657 17 6 0.000000199 -0.000002723 -0.000001109 18 6 0.000000532 -0.000001425 -0.000000920 19 6 0.000001235 0.000000674 0.000000158 20 6 0.000000592 -0.000000926 -0.000000533 21 6 0.000000264 -0.000001337 -0.000000718 22 6 0.000000363 -0.000000800 -0.000000467 23 6 0.000000957 0.000000243 -0.000000224 24 6 0.000001315 0.000000736 -0.000000167 25 6 0.000001103 0.000000099 -0.000000239 26 6 -0.000000001 0.000000355 0.000000182 27 6 0.000000488 0.000001439 0.000000481 28 6 0.000000577 0.000001806 0.000000562 29 6 0.000000076 0.000001167 0.000000472 30 6 -0.000000437 0.000000085 0.000000156 31 6 -0.000000487 -0.000000261 0.000000000 32 1 -0.000002765 0.000002929 0.000001967 33 1 -0.000002579 0.000000833 0.000001031 34 1 0.000000532 0.000000569 0.000000138 35 1 0.000000104 -0.000001683 -0.000000737 36 1 0.000000008 -0.000003304 -0.000001358 37 1 -0.000000253 -0.000002200 -0.000000834 38 1 0.000000092 -0.000001216 -0.000000510 39 1 0.000001814 0.000001515 0.000000143 40 1 0.000001499 0.000000520 -0.000000194 41 1 0.000000853 0.000002005 0.000000596 42 1 0.000000118 0.000001483 0.000000583 43 1 -0.000000810 -0.000000464 0.000000037 44 1 -0.000001848 -0.000000882 0.000000089 45 1 -0.000001484 -0.000000582 0.000000177 46 1 0.000002234 -0.000000192 -0.000000688 47 1 0.000002246 -0.000001630 -0.000001306 48 1 0.000001946 -0.000000614 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000073 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 27 114 DE= -4.41D-11 DEPred=-1.53D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00140 0.00179 0.00264 0.00318 0.00570 Eigenvalues --- 0.00709 0.00918 0.01012 0.01356 0.01643 Eigenvalues --- 0.01728 0.01805 0.01928 0.02044 0.02103 Eigenvalues --- 0.02147 0.02153 0.02179 0.02196 0.02201 Eigenvalues --- 0.02210 0.02211 0.02223 0.02234 0.02247 Eigenvalues --- 0.02255 0.02269 0.02274 0.02318 0.02409 Eigenvalues --- 0.02493 0.02859 0.03154 0.03844 0.04575 Eigenvalues --- 0.04890 0.04982 0.05213 0.05440 0.05573 Eigenvalues --- 0.05663 0.05914 0.06669 0.06828 0.07360 Eigenvalues --- 0.07685 0.08399 0.08650 0.09393 0.12636 Eigenvalues --- 0.14410 0.15389 0.15576 0.15941 0.15975 Eigenvalues --- 0.15982 0.15988 0.15994 0.16000 0.16006 Eigenvalues --- 0.16013 0.16061 0.16195 0.17319 0.17985 Eigenvalues --- 0.19104 0.19992 0.21486 0.21973 0.21996 Eigenvalues --- 0.22460 0.22910 0.23087 0.23606 0.23854 Eigenvalues --- 0.24066 0.24600 0.24707 0.24786 0.24916 Eigenvalues --- 0.25032 0.25207 0.25848 0.26655 0.27187 Eigenvalues --- 0.27797 0.29413 0.30414 0.30544 0.30945 Eigenvalues --- 0.33365 0.33847 0.34441 0.34576 0.34637 Eigenvalues --- 0.34676 0.34713 0.34941 0.35373 0.35485 Eigenvalues --- 0.35502 0.35519 0.35550 0.35597 0.35607 Eigenvalues --- 0.35686 0.36002 0.36252 0.36599 0.37221 Eigenvalues --- 0.38751 0.39701 0.39932 0.42259 0.42533 Eigenvalues --- 0.42951 0.43886 0.45456 0.45820 0.46151 Eigenvalues --- 0.46958 0.46988 0.47220 0.47447 0.47707 Eigenvalues --- 0.48094 0.49179 0.49809 0.51136 0.52664 Eigenvalues --- 0.52756 0.53524 0.54215 0.56197 0.59922 Eigenvalues --- 0.64577 0.67835 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.71442708D-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: 0.30199 0.69801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 -0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93278 0.00000 -0.00000 0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 0.00000 0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.076449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963015 7.947837 6.665233 2 9 0 -2.011088 10.803285 2.889614 3 9 0 2.350937 9.528689 -0.056988 4 8 0 1.107017 8.410709 4.442776 5 7 0 1.133984 11.171131 5.057322 6 7 0 2.182975 10.901983 5.860201 7 7 0 2.700880 12.556647 4.412177 8 7 0 -0.483135 7.355951 6.490739 9 7 0 3.712756 4.224456 12.038968 10 6 0 3.095330 11.756954 5.438418 11 6 0 1.461332 12.153717 4.199001 12 6 0 -0.086786 10.393100 5.138053 13 6 0 -0.044952 9.172885 4.182941 14 6 0 -1.330280 8.308140 4.366302 15 6 0 -1.303723 7.079558 3.447144 16 6 0 -1.463337 7.861024 5.798932 17 6 0 -2.194663 7.256149 8.036032 18 6 0 -0.876016 7.013162 7.769761 19 6 0 2.938082 4.697812 11.320200 20 6 0 0.107446 6.424293 8.696809 21 6 0 -0.143001 6.371731 10.074296 22 6 0 0.779600 5.803420 10.938321 23 6 0 1.975740 5.285382 10.427479 24 6 0 2.242361 5.339955 9.055132 25 6 0 1.310119 5.907358 8.199175 26 6 0 0.061344 9.664372 2.744311 27 6 0 1.175574 9.352830 1.966136 28 6 0 1.266266 9.841966 0.672080 29 6 0 0.287216 10.640514 0.103484 30 6 0 -0.829294 10.957346 0.870819 31 6 0 -0.919826 10.467435 2.162856 32 1 0 4.075939 11.809901 5.889646 33 1 0 0.773205 12.537890 3.458349 34 1 0 0.973111 7.974700 5.303980 35 1 0 -2.195469 8.928502 4.118929 36 1 0 -2.751163 7.051741 8.938623 37 1 0 -1.057082 6.792236 10.479416 38 1 0 0.584385 5.765865 12.003949 39 1 0 3.171310 4.937186 8.667589 40 1 0 1.505734 5.947100 7.133908 41 1 0 1.965757 8.735913 2.374026 42 1 0 0.400658 11.001988 -0.911400 43 1 0 -1.628461 11.578192 0.483453 44 1 0 -0.935176 11.038187 4.903913 45 1 0 -0.171153 10.053151 6.171762 46 1 0 -0.415877 6.478992 3.655734 47 1 0 -2.191662 6.465493 3.611389 48 1 0 -1.283258 7.386183 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660335 4.226028 4.800530 0.000000 5 N 5.455310 3.837415 5.507700 2.828131 0.000000 6 N 5.988010 5.140457 6.076781 3.061572 1.348124 7 N 7.641799 5.253106 5.409660 4.441861 2.188842 8 N 2.555500 5.214102 7.458250 2.799152 4.384673 9 N 9.343795 12.639385 13.277860 9.056308 10.180852 10 C 7.260715 5.786311 5.976518 4.017716 2.082138 11 C 6.583811 3.949160 5.078938 3.767635 1.345119 12 C 4.072380 2.987753 5.803288 2.416289 1.449873 13 C 4.022139 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723339 3.831102 5.624386 2.928296 5.027530 16 C 1.734084 4.173855 7.184817 2.957708 4.272338 17 C 1.716941 6.253119 9.556354 5.014538 5.939671 18 C 2.539520 6.282456 8.831710 4.117570 5.355944 19 C 8.188670 11.525878 12.374268 8.027288 9.185982 20 C 3.984497 7.575439 9.555076 4.800186 6.068947 21 C 4.696626 8.645697 10.900872 6.118332 7.059388 22 C 6.071653 9.877665 11.715099 7.006943 7.970198 23 C 6.755328 10.156843 11.316822 6.807277 8.011815 24 C 6.293537 9.271106 10.029357 5.656179 7.156367 25 C 4.977570 7.949337 9.075327 4.518689 6.132665 26 C 5.240884 2.369222 3.620487 2.355819 2.961570 27 C 6.417432 3.620973 2.346366 2.650668 3.586555 28 C 7.575779 4.072179 1.343947 4.036336 4.584160 29 C 7.801991 3.615414 2.349650 4.947077 5.053621 30 C 6.869144 2.344334 3.607736 4.795158 4.628928 31 C 5.549269 1.353449 4.062862 3.679164 3.618184 32 H 8.066223 6.860421 6.598637 4.739455 3.123442 33 H 6.731421 3.329355 4.888980 4.256072 2.134223 34 H 4.164951 4.768175 5.749196 0.974528 3.209967 35 H 2.834518 2.249450 6.202284 3.358482 4.122527 36 H 2.452789 7.156278 10.634271 6.078239 6.865001 37 H 4.417690 8.637346 11.406953 6.613910 7.305792 38 H 6.771036 10.732343 12.757184 8.027433 8.818990 39 H 7.120631 9.728996 9.893086 5.845999 7.486441 40 H 4.918569 7.346061 8.077817 3.670223 5.633907 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834450 4.505964 2.589252 5.990065 6.015981 43 H 7.292113 2.556657 4.508675 5.761253 5.358832 44 H 4.094464 2.295685 6.139028 3.359589 2.079094 45 H 3.531339 3.836739 6.740425 2.705684 2.048228 46 H 4.207434 4.672381 5.544386 2.582668 5.136408 47 H 3.481134 4.401137 6.593586 3.918719 5.940849 48 H 4.619312 3.528038 4.881540 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442485 0.000000 9 N 9.225332 11.340954 7.628539 0.000000 10 C 1.319571 1.359510 5.769023 10.034291 0.000000 11 C 2.201634 1.320710 5.661411 11.375727 2.088905 12 C 2.435627 3.602626 3.348302 10.005564 3.475080 13 C 3.281257 4.363713 2.969711 10.016211 4.256173 14 C 4.615487 5.856805 2.477408 10.048805 5.712248 15 C 5.708839 6.853221 3.164369 10.350657 6.722713 16 C 4.748345 6.427493 1.301726 8.885641 6.007470 17 C 6.098366 8.074277 2.308077 7.753210 7.415448 18 C 5.303468 7.402552 1.381215 6.860018 6.611378 19 C 8.299006 10.466055 6.487998 1.157935 9.189753 20 C 5.692440 7.917684 2.466478 5.385868 6.926892 21 C 6.609988 8.854401 3.731790 4.830899 7.808891 22 C 7.331583 9.585820 4.877072 3.508270 8.429478 23 C 7.242180 9.464722 5.082445 2.596090 8.247755 24 C 6.414613 8.593480 4.250727 3.508515 7.415258 25 C 5.583812 7.777442 2.869309 4.832063 6.710181 26 C 3.967590 4.256076 4.434071 11.371725 4.565324 27 C 4.310276 4.309770 5.216405 11.584449 4.639183 28 C 5.374067 4.839002 6.564867 12.913089 5.452580 29 C 6.066471 5.297375 7.223492 13.976978 6.131351 30 C 5.828444 5.249868 6.683814 13.809039 6.074949 31 C 4.846294 4.746974 5.348140 12.568738 5.339817 32 H 2.099642 2.152052 6.401887 9.771645 1.080743 33 H 3.229944 2.150831 6.134026 12.303705 3.150048 34 H 3.215919 4.977422 1.977853 8.181079 4.339047 35 H 5.108565 6.101120 3.321218 10.943591 6.142780 36 H 6.974723 8.973153 3.350915 7.706356 8.280818 37 H 6.980340 9.173990 4.068997 5.637114 8.203817 38 H 8.165833 10.403329 5.836390 3.487675 9.236027 39 H 6.666111 8.739909 4.893268 3.488172 7.546029 40 H 5.160605 7.247227 2.520740 5.647836 6.257468 41 H 4.110044 4.392320 4.984847 10.808162 4.448946 42 H 7.002945 6.004038 8.298575 14.987227 6.939123 43 H 6.625234 5.927516 7.431459 14.701563 6.848200 44 H 3.264338 3.970948 4.034999 10.905925 4.128838 45 H 2.521806 4.196690 2.733856 9.136877 3.756414 46 H 5.583597 6.871991 2.968305 9.612863 6.585090 47 H 6.623976 7.853687 3.464482 10.531310 7.699993 48 H 6.029573 6.830817 4.169375 11.308680 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216320 4.762551 4.810556 3.914175 4.677911 18 C 6.681229 4.355772 4.268530 3.669721 4.344233 19 C 10.415506 8.933368 8.936735 8.922448 9.254763 20 C 7.408750 5.334219 5.287058 4.936519 5.475377 21 C 8.397876 6.367186 6.524120 6.143330 6.765164 22 C 9.284905 7.447073 7.593967 7.342796 7.879498 23 C 9.286149 7.636807 7.628246 7.536889 7.918272 24 C 8.403532 6.804609 6.607677 6.599925 6.859334 25 C 7.418979 5.607468 5.350703 5.237020 5.548696 26 C 3.205141 2.506589 1.523979 2.531173 3.006433 27 C 3.593370 3.568862 2.536984 3.623738 3.675332 28 C 4.221542 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137271 30 C 4.213676 4.367949 3.843129 4.414485 4.679719 31 C 3.557998 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618921 7.568536 33 H 1.081515 2.856766 3.538033 4.810385 5.840132 34 H 4.350117 2.645670 1.931017 2.509189 3.071334 35 H 4.876538 2.762283 2.165304 1.092975 2.159884 36 H 8.138752 5.719084 5.868504 4.950108 5.679102 37 H 8.633163 6.514434 6.807165 6.304186 7.042460 38 H 10.123779 8.306762 8.554064 8.274222 8.860567 39 H 8.658557 7.269100 6.956835 7.080163 7.201995 40 H 6.865693 5.127034 4.638806 4.612714 4.771556 41 H 3.907219 3.820870 2.739721 3.875050 3.818978 42 H 5.344877 6.099528 5.431068 6.173095 6.106331 43 H 4.866554 5.044453 4.688199 5.085142 5.396909 44 H 2.735792 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001796 4.198310 2.769944 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715932 3.024241 2.501925 3.721203 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539930 4.939388 3.765113 2.454976 2.421166 25 C 4.155723 3.758903 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758706 10.319312 6.777349 27 C 4.886683 7.252462 6.585221 10.595949 7.417492 28 C 6.136732 8.537697 7.935274 11.943188 8.798842 29 C 6.574811 8.974351 8.560525 12.967556 9.573613 30 C 5.854530 8.179448 7.946959 12.750076 9.092423 31 C 4.506643 6.814085 6.585689 11.490385 7.752085 32 H 6.803341 8.041399 7.146006 9.020391 7.254921 33 H 5.688016 7.593432 7.199362 11.312038 8.078413 34 H 2.488811 4.244434 3.228607 7.126992 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818120 2.734855 2.724670 4.588558 2.160833 38 H 6.861857 5.068374 4.649395 2.673600 3.405609 39 H 6.185303 5.879637 4.636445 2.673582 3.405819 40 H 3.776328 4.027453 2.685802 4.597540 2.150716 41 H 4.924846 7.180329 6.336995 9.863352 6.983874 42 H 7.639941 10.041093 9.638630 13.992612 10.647016 43 H 6.488368 8.720211 8.631103 13.624537 9.850648 44 H 3.342810 5.069545 4.941397 9.816884 6.063096 45 H 2.571802 3.923432 3.505989 8.053160 4.429682 46 H 2.756897 4.791144 4.174000 8.553693 5.068460 47 H 2.695053 4.494732 4.395784 9.426809 5.581137 48 H 3.437681 5.711746 5.399110 10.229144 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038153 9.086508 9.048289 7.955116 6.740187 27 C 8.738870 9.656874 9.422246 8.215538 7.123213 28 C 10.120782 11.042753 10.790441 9.565376 8.493540 29 C 10.854708 11.875758 11.752167 10.585392 9.433415 30 C 10.305476 11.423926 11.461638 10.391011 9.153374 31 C 8.942546 10.082156 10.175557 9.153903 7.886958 32 H 8.055088 8.510746 8.220226 7.432531 6.915469 33 H 9.090198 10.064944 10.129844 9.235403 8.168700 34 H 5.154719 6.041333 5.872644 4.756472 3.573463 35 H 6.798242 8.069775 8.394588 7.545734 6.169673 36 H 2.924838 4.245396 5.261210 5.280063 4.283738 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326487 9.129821 8.761528 7.499748 6.508683 42 H 11.934001 12.945447 12.795728 11.609576 10.477832 43 H 11.013541 12.184047 12.307452 11.285944 10.016286 44 H 7.009722 8.170515 8.489875 7.732994 6.498115 45 H 5.365017 6.456332 6.741802 6.029351 4.846872 46 H 6.425255 7.410913 7.280183 6.125123 4.893739 47 H 6.780485 7.934146 8.075827 7.110678 5.798428 48 H 7.825595 8.926424 8.915795 7.805225 6.523412 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244200 7.014383 7.069426 33 H 3.045275 3.540227 3.908249 3.884758 3.429495 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066062 36 H 7.287354 8.326455 9.605250 10.008533 9.167158 37 H 8.326577 9.166097 10.530083 11.147931 10.474978 38 H 10.060458 10.675838 12.061957 12.863576 12.365134 39 H 8.191666 8.269846 9.571532 10.685965 10.631875 40 H 5.930677 6.197893 7.548679 8.540480 8.353515 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990767 4.917896 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347398 3.694104 4.800145 5.516438 5.289832 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434365 4.967828 4.926359 0.000000 35 H 2.796748 7.125200 4.719859 3.514823 0.000000 36 H 7.805881 8.862600 8.517770 5.285140 5.201969 37 H 9.093464 8.520028 9.255154 5.683753 6.805538 38 H 11.009746 9.279334 10.905194 7.065384 8.938870 39 H 9.467449 7.467900 9.521438 5.037106 8.088463 40 H 7.143398 6.521241 7.581876 2.782713 5.628300 41 H 3.371846 5.124633 4.129523 3.185816 4.516368 42 H 3.388286 7.772686 4.646773 6.937083 6.028552 43 H 2.134559 7.862620 3.941957 6.556737 4.534208 44 H 2.799890 5.165122 2.693943 3.631330 2.579788 45 H 4.099204 4.604732 3.798467 2.526330 3.094643 46 H 4.288394 7.320203 6.177630 2.623574 3.062939 47 H 4.441999 8.546110 6.759280 3.893374 2.514762 48 H 3.111583 7.776574 5.647248 3.725136 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304625 0.000000 38 H 4.709095 2.464153 0.000000 39 H 6.294481 4.960165 4.302347 0.000000 40 H 4.753778 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866386 10.171765 7.449337 5.535845 42 H 11.070745 12.231015 13.937611 11.671134 9.565568 43 H 9.656041 11.097348 13.092045 11.581055 9.260720 44 H 5.955539 7.009222 8.973123 8.261398 6.070427 45 H 4.829123 5.474881 7.277778 6.601083 4.538428 46 H 5.804353 6.860896 8.438113 6.353248 4.009139 47 H 5.388520 6.968775 8.867411 7.527440 5.132993 48 H 6.710713 8.105402 9.918122 8.070709 5.680588 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966878 4.506963 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479425 6.126628 4.755405 4.377773 47 H 4.895918 6.910538 6.020039 4.915171 4.848635 48 H 3.518308 5.183452 4.621829 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901898955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000036 0.000006 -0.000013 Rot= 1.000000 -0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2038 58. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000002937 -0.000001229 2 9 -0.000000947 -0.000001330 -0.000000292 3 9 0.000001087 0.000002845 0.000000841 4 8 0.000000519 0.000000796 0.000000313 5 7 -0.000002049 0.000000827 0.000000846 6 7 -0.000001975 0.000001359 0.000001194 7 7 -0.000002888 0.000002130 0.000001773 8 7 0.000000596 -0.000000865 -0.000000640 9 7 0.000001280 0.000001241 0.000000184 10 6 -0.000002578 0.000002290 0.000001572 11 6 -0.000002501 0.000001127 0.000001130 12 6 -0.000001435 -0.000000369 0.000000279 13 6 -0.000000202 0.000000045 -0.000000000 14 6 0.000000560 -0.000001054 -0.000000565 15 6 0.000001789 -0.000000856 -0.000000830 16 6 0.000000323 -0.000001538 -0.000000800 17 6 0.000000070 -0.000002587 -0.000001111 18 6 0.000000414 -0.000001531 -0.000000670 19 6 0.000001110 0.000000850 -0.000000096 20 6 0.000000629 -0.000000899 -0.000000496 21 6 0.000000171 -0.000001446 -0.000000583 22 6 0.000000402 -0.000000890 -0.000000473 23 6 0.000000965 0.000000187 -0.000000154 24 6 0.000001392 0.000000721 -0.000000020 25 6 0.000001301 0.000000174 -0.000000293 26 6 -0.000000019 0.000000430 0.000000093 27 6 0.000000507 0.000001449 0.000000446 28 6 0.000000444 0.000001827 0.000000700 29 6 0.000000074 0.000001182 0.000000404 30 6 -0.000000431 0.000000090 0.000000184 31 6 -0.000000505 -0.000000274 0.000000039 32 1 -0.000002805 0.000002912 0.000001966 33 1 -0.000002563 0.000000818 0.000001051 34 1 0.000000487 0.000000564 0.000000074 35 1 0.000000131 -0.000001764 -0.000000741 36 1 0.000000064 -0.000003261 -0.000001355 37 1 -0.000000260 -0.000002267 -0.000000852 38 1 0.000000042 -0.000001283 -0.000000536 39 1 0.000001841 0.000001594 0.000000135 40 1 0.000001534 0.000000586 -0.000000192 41 1 0.000000836 0.000002010 0.000000580 42 1 0.000000111 0.000001480 0.000000576 43 1 -0.000000819 -0.000000463 0.000000037 44 1 -0.000001871 -0.000000920 0.000000159 45 1 -0.000001460 -0.000000533 0.000000175 46 1 0.000002255 -0.000000214 -0.000000715 47 1 0.000002288 -0.000001617 -0.000001310 48 1 0.000001935 -0.000000636 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 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 27 115 DE= 5.37D-11 DEPred=-6.08D-11 R=-8.83D-01 Trust test=-8.83D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00245 0.00294 0.00394 0.00555 Eigenvalues --- 0.00714 0.00925 0.00953 0.01366 0.01644 Eigenvalues --- 0.01727 0.01803 0.01917 0.02022 0.02102 Eigenvalues --- 0.02148 0.02153 0.02179 0.02197 0.02200 Eigenvalues --- 0.02209 0.02210 0.02224 0.02234 0.02248 Eigenvalues --- 0.02253 0.02269 0.02274 0.02317 0.02409 Eigenvalues --- 0.02492 0.02784 0.03150 0.03865 0.04581 Eigenvalues --- 0.04756 0.04935 0.05167 0.05425 0.05579 Eigenvalues --- 0.05663 0.05911 0.06658 0.06875 0.07522 Eigenvalues --- 0.07668 0.08403 0.08663 0.09381 0.12544 Eigenvalues --- 0.13905 0.15381 0.15584 0.15933 0.15974 Eigenvalues --- 0.15979 0.15987 0.15993 0.16000 0.16005 Eigenvalues --- 0.16012 0.16053 0.16170 0.17164 0.17961 Eigenvalues --- 0.19079 0.19959 0.21432 0.21972 0.21999 Eigenvalues --- 0.22513 0.22913 0.23063 0.23589 0.23798 Eigenvalues --- 0.24057 0.24593 0.24719 0.24786 0.24903 Eigenvalues --- 0.25032 0.25223 0.25846 0.26548 0.27192 Eigenvalues --- 0.27828 0.29428 0.30354 0.30388 0.30960 Eigenvalues --- 0.33343 0.33892 0.34432 0.34577 0.34622 Eigenvalues --- 0.34686 0.34708 0.34944 0.35372 0.35488 Eigenvalues --- 0.35507 0.35532 0.35550 0.35591 0.35603 Eigenvalues --- 0.35683 0.36002 0.36265 0.36615 0.37600 Eigenvalues --- 0.38655 0.39659 0.39775 0.42222 0.42535 Eigenvalues --- 0.42908 0.43891 0.45495 0.45816 0.46131 Eigenvalues --- 0.46911 0.46977 0.47230 0.47417 0.47736 Eigenvalues --- 0.48096 0.49223 0.49814 0.51438 0.52392 Eigenvalues --- 0.52759 0.53511 0.54179 0.56175 0.59909 Eigenvalues --- 0.64618 0.67743 1.29742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.71268047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83373 0.16627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 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 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.620521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947809 6.665222 2 9 0 -2.011082 10.803298 2.889626 3 9 0 2.350925 9.528685 -0.056996 4 8 0 1.107012 8.410694 4.442768 5 7 0 1.133998 11.171114 5.057324 6 7 0 2.182994 10.901953 5.860193 7 7 0 2.700898 12.556626 4.412179 8 7 0 -0.483139 7.355953 6.490738 9 7 0 3.712767 4.224503 12.038982 10 6 0 3.095351 11.756922 5.438410 11 6 0 1.461346 12.153705 4.199009 12 6 0 -0.086776 10.393090 5.138057 13 6 0 -0.044954 9.172878 4.182939 14 6 0 -1.330286 8.308141 4.366300 15 6 0 -1.303741 7.079563 3.447136 16 6 0 -1.463343 7.861018 5.798929 17 6 0 -2.194674 7.256124 8.036022 18 6 0 -0.876023 7.013153 7.769756 19 6 0 2.938090 4.697850 11.320210 20 6 0 0.107443 6.424295 8.696808 21 6 0 -0.143018 6.371710 10.074292 22 6 0 0.779587 5.803410 10.938320 23 6 0 1.975745 5.285407 10.427485 24 6 0 2.242380 5.340003 9.055142 25 6 0 1.310134 5.907394 8.199181 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175566 9.352825 1.966131 28 6 0 1.266258 9.841967 0.672077 29 6 0 0.287212 10.640525 0.103488 30 6 0 -0.829293 10.957361 0.870829 31 6 0 -0.919825 10.467444 2.162864 32 1 0 4.075964 11.809859 5.889631 33 1 0 0.773216 12.537889 3.458365 34 1 0 0.973107 7.974689 5.303973 35 1 0 -2.195472 8.928510 4.118933 36 1 0 -2.751176 7.051706 8.938610 37 1 0 -1.057114 6.792187 10.479407 38 1 0 0.584360 5.765838 12.003945 39 1 0 3.171343 4.937261 8.667604 40 1 0 1.505761 5.947154 7.133918 41 1 0 1.965746 8.735900 2.374015 42 1 0 0.400653 11.002004 -0.911395 43 1 0 -1.628457 11.578215 0.483468 44 1 0 -0.935163 11.038182 4.903924 45 1 0 -0.171140 10.053136 6.171765 46 1 0 -0.415898 6.478990 3.655722 47 1 0 -2.191684 6.465504 3.611380 48 1 0 -1.283275 7.386193 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455332 3.837412 5.507699 2.828132 0.000000 6 N 5.988035 5.140454 6.076774 3.061569 1.348124 7 N 7.641821 5.253102 5.409661 4.441865 2.188842 8 N 2.555499 5.214097 7.458251 2.799150 4.384663 9 N 9.343796 12.639371 13.277863 9.056303 10.180815 10 C 7.260740 5.786307 5.976512 4.017716 2.082138 11 C 6.583832 3.949157 5.078942 3.767639 1.345119 12 C 4.072400 2.987753 5.803289 2.416289 1.449873 13 C 4.022148 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840160 15 C 3.723326 3.831103 5.624386 2.928296 5.027531 16 C 1.734084 4.173856 7.184818 2.957709 4.272341 17 C 1.716941 6.253123 9.556356 5.014542 5.939685 18 C 2.539520 6.282454 8.831712 4.117572 5.355942 19 C 8.188670 11.525864 12.374270 8.027283 9.185948 20 C 3.984497 7.575433 9.555078 4.800185 6.068934 21 C 4.696626 8.645696 10.900882 6.118340 7.059392 22 C 6.071652 9.877661 11.715108 7.006949 7.970193 23 C 6.755329 10.156832 11.316825 6.807272 8.011787 24 C 6.293538 9.271091 10.029352 5.656165 7.156320 25 C 4.977572 7.949323 9.075321 4.518674 6.132622 26 C 5.240890 2.369221 3.620487 2.355820 2.961569 27 C 6.417436 3.620973 2.346366 2.650668 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584159 29 C 7.801995 3.615414 2.349650 4.947077 5.053619 30 C 6.869150 2.344334 3.607736 4.795158 4.628925 31 C 5.549276 1.353449 4.062862 3.679165 3.618182 32 H 8.066248 6.860417 6.598628 4.739453 3.123442 33 H 6.731439 3.329352 4.888991 4.256079 2.134223 34 H 4.164957 4.768174 5.749198 0.974528 3.209962 35 H 2.834520 2.249450 6.202283 3.358482 4.122527 36 H 2.452788 7.156283 10.634273 6.078244 6.865019 37 H 4.417688 8.637351 11.406969 6.613926 7.305817 38 H 6.771035 10.732341 12.757197 8.027442 8.818995 39 H 7.120634 9.728975 9.893074 5.845977 7.486376 40 H 4.918573 7.346042 8.077803 3.670193 5.633845 41 H 6.582427 4.511668 2.585862 2.263388 3.717825 42 H 8.834454 4.505964 2.589252 5.990066 6.015978 43 H 7.292119 2.556657 4.508675 5.761253 5.358828 44 H 4.094485 2.295684 6.139029 3.359589 2.079094 45 H 3.531364 3.836739 6.740425 2.705683 2.048229 46 H 4.207420 4.672383 5.544387 2.582668 5.136409 47 H 3.481113 4.401137 6.593585 3.918720 5.940849 48 H 4.619301 3.528040 4.881539 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481067 6.442476 0.000000 9 N 9.225290 11.340911 7.628540 0.000000 10 C 1.319571 1.359510 5.769013 10.034245 0.000000 11 C 2.201634 1.320710 5.661402 11.375689 2.088905 12 C 2.435627 3.602626 3.348290 10.005536 3.475080 13 C 3.281254 4.363714 2.969707 10.016201 4.256172 14 C 4.615486 5.856806 2.477409 10.048807 5.712247 15 C 5.708837 6.853222 3.164378 10.350678 6.722712 16 C 4.748348 6.427496 1.301726 8.885641 6.007473 17 C 6.098383 8.074291 2.308077 7.753210 7.415466 18 C 5.303468 7.402551 1.381215 6.860018 6.611378 19 C 8.298967 10.466016 6.487998 1.157935 9.189711 20 C 5.692426 7.917672 2.466479 5.385868 6.926879 21 C 6.609997 8.854409 3.731792 4.830899 7.808901 22 C 7.331580 9.585816 4.877074 3.508269 8.429477 23 C 7.242147 9.464691 5.082446 2.596090 8.247721 24 C 6.414555 8.593427 4.250727 3.508515 7.415198 25 C 5.583760 7.777396 2.869308 4.832063 6.710129 26 C 3.967585 4.256076 4.434069 11.371718 4.565320 27 C 4.310270 4.309771 5.216405 11.584447 4.639178 28 C 5.374060 4.839001 6.564867 12.913087 5.452574 29 C 6.066464 5.297372 7.223491 13.976973 6.131344 30 C 5.828438 5.249863 6.683812 13.809031 6.074942 31 C 4.846290 4.746971 5.348137 12.568728 5.339812 32 H 2.099642 2.152052 6.401877 9.771594 1.080743 33 H 3.229944 2.150831 6.134018 12.303671 3.150048 34 H 3.215910 4.977419 1.977852 8.181074 4.339041 35 H 5.108564 6.101120 3.321216 10.943589 6.142780 36 H 6.974746 8.973172 3.350915 7.706357 8.280841 37 H 6.980373 9.174020 4.068999 5.637113 8.203853 38 H 8.165844 10.403338 5.836392 3.487674 9.236039 39 H 6.666029 8.739833 4.893267 3.488173 7.545942 40 H 5.160528 7.247160 2.520738 5.647836 6.257391 41 H 4.110039 4.392324 4.984848 10.808162 4.448943 42 H 7.002938 6.004033 8.298575 14.987223 6.939115 43 H 6.625228 5.927510 7.431456 14.701553 6.848192 44 H 3.264340 3.970948 4.034986 10.905894 4.128838 45 H 2.521807 4.196689 2.733841 9.136845 3.756415 46 H 5.583595 6.871994 2.968317 9.612889 6.585090 47 H 6.623975 7.853687 3.464495 10.531339 7.699992 48 H 6.029569 6.830817 4.169383 11.308699 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754951 2.547339 1.559959 0.000000 15 C 5.827343 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956869 2.518775 1.506668 2.483359 17 C 7.216333 4.762561 4.810560 3.914175 4.677906 18 C 6.681227 4.355768 4.268529 3.669722 4.344237 19 C 10.415472 8.933341 8.936726 8.922449 9.254781 20 C 7.408737 5.334206 5.287054 4.936521 5.475387 21 C 8.397880 6.367187 6.524124 6.143333 6.765170 22 C 9.284899 7.447066 7.593968 7.342798 7.879508 23 C 9.286121 7.636784 7.628238 7.536891 7.918289 24 C 8.403486 6.804573 6.607662 6.599926 6.859356 25 C 7.418938 5.607433 5.350687 5.237020 5.548716 26 C 3.205143 2.506589 1.523979 2.531173 3.006433 27 C 3.593374 3.568862 2.536984 3.623738 3.675331 28 C 4.221545 4.698874 3.806982 4.768852 4.683665 29 C 4.521238 5.054501 4.348131 5.121317 5.137272 30 C 4.213674 4.367948 3.843129 4.414486 4.679720 31 C 3.557996 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181547 6.618920 7.568533 33 H 1.081515 2.856767 3.538037 4.810388 5.840136 34 H 4.350115 2.645665 1.931016 2.509191 3.071340 35 H 4.876538 2.762283 2.165304 1.092975 2.159884 36 H 8.138768 5.719097 5.868510 4.950108 5.679095 37 H 8.633187 6.514451 6.807177 6.304190 7.042460 38 H 10.123783 8.306763 8.554069 8.274225 8.860574 39 H 8.658493 7.269052 6.956813 7.080164 7.202022 40 H 6.865635 5.126985 4.638781 4.612714 4.771583 41 H 3.907225 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099527 5.431068 6.173096 6.106332 43 H 4.866550 5.044452 4.688199 5.085143 5.396910 44 H 2.735792 1.091203 2.188984 2.810388 4.234234 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001800 4.198311 2.769945 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595947 7.417492 28 C 6.136733 8.537700 7.935276 11.943186 8.798843 29 C 6.574812 8.974354 8.560526 12.967552 9.573613 30 C 5.854531 8.179451 7.946959 12.750068 9.092421 31 C 4.506644 6.814089 6.585688 11.490375 7.752081 32 H 6.803345 8.041418 7.146008 9.020345 7.254909 33 H 5.688019 7.593442 7.199360 11.312007 8.078401 34 H 2.488813 4.244439 3.228609 7.126987 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601546 2.936633 37 H 4.818122 2.734851 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879640 4.636446 2.673582 3.405819 40 H 3.776328 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180332 6.336997 9.863352 6.983876 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488369 8.720215 8.631103 13.624528 9.850644 44 H 3.342810 5.069553 4.941391 9.816854 6.063081 45 H 2.571805 3.923445 3.505985 8.053129 4.429666 46 H 2.756897 4.791138 4.174006 8.553717 5.068473 47 H 2.695053 4.494724 4.395791 9.426836 5.581152 48 H 3.437681 5.711742 5.399114 10.229162 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086510 9.048283 7.955104 6.740176 27 C 8.738878 9.656880 9.422245 8.215529 7.123203 28 C 10.120789 11.042759 10.790440 9.565368 8.493532 29 C 10.854714 11.875761 11.752164 10.585383 9.433407 30 C 10.305479 11.423926 11.461631 10.391000 9.153364 31 C 8.942548 10.082155 10.175550 9.153890 7.886945 32 H 8.055101 8.510746 8.220190 7.432465 6.915413 33 H 9.090200 10.064938 10.129818 9.235363 8.168665 34 H 5.154727 6.041338 5.872640 4.756458 3.573447 35 H 6.798242 8.069775 8.394587 7.545732 6.169671 36 H 2.924835 4.245394 5.261211 5.280067 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129830 8.761529 7.499741 6.508675 42 H 11.934006 12.945451 12.795726 11.609568 10.477824 43 H 11.013542 12.184046 12.307444 11.285932 10.016275 44 H 7.009719 8.170504 8.489849 7.732958 6.498082 45 H 5.365017 6.456322 6.741774 6.029309 4.846831 46 H 6.425263 7.410926 7.280204 6.125151 4.893765 47 H 6.780491 7.934158 8.075852 7.110712 5.798460 48 H 7.825601 8.926433 8.915811 7.805245 6.523431 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462891 6.244191 7.014374 7.069418 33 H 3.045282 3.540237 3.908259 3.884764 3.429496 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743043 4.022251 4.969788 5.021804 4.066063 36 H 7.287359 8.326459 9.605253 10.008536 9.167162 37 H 8.326589 9.166111 10.530096 11.147942 10.474987 38 H 10.060464 10.675848 12.061967 12.863583 12.365137 39 H 8.191647 8.269830 9.571517 10.685950 10.631858 40 H 5.930657 6.197875 7.548663 8.540465 8.353499 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990769 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347399 3.694105 4.800146 5.516440 5.289834 47 H 4.007579 4.730946 5.656622 5.990079 5.435395 48 H 2.667838 3.178190 3.938665 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967821 4.926360 0.000000 35 H 2.796749 7.125199 4.719860 3.514824 0.000000 36 H 7.805886 8.862625 8.517782 5.285145 5.201969 37 H 9.093473 8.520068 9.255173 5.683768 6.805539 38 H 11.009749 9.279350 10.905195 7.065393 8.938869 39 H 9.467430 7.467803 9.521383 5.037085 8.088460 40 H 7.143380 6.521158 7.581827 2.782681 5.628299 41 H 3.371846 5.124627 4.129536 3.185818 4.516368 42 H 3.388286 7.772676 4.646778 6.937084 6.028552 43 H 2.134559 7.862612 3.941956 6.556737 4.534209 44 H 2.799891 5.165123 2.693941 3.631325 2.579788 45 H 4.099204 4.604733 3.798466 2.526323 3.094645 46 H 4.288396 7.320201 6.177637 2.623582 3.062939 47 H 4.441999 8.546109 6.759283 3.893381 2.514761 48 H 3.111583 7.776570 5.647253 3.725141 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304615 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753784 4.298221 4.959740 2.479162 0.000000 41 H 8.257104 8.866402 10.171778 7.449322 5.535826 42 H 11.070748 12.231026 13.937618 11.671121 9.565554 43 H 9.656045 11.097355 13.092047 11.581038 9.260705 44 H 5.955550 7.009233 8.973119 8.261351 6.070383 45 H 4.829140 5.474899 7.277777 6.601029 4.538373 46 H 5.804345 6.860898 8.438124 6.353282 4.009173 47 H 5.388510 6.968770 8.867418 7.527483 5.133036 48 H 6.710707 8.105403 9.918130 8.070735 5.680612 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966879 4.506963 0.000000 45 H 4.552395 7.169271 6.066825 1.778052 0.000000 46 H 3.522591 6.479427 6.126630 4.755405 4.377774 47 H 4.895917 6.910539 6.020040 4.915170 4.848637 48 H 3.518306 5.183452 4.621831 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905211572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000011 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2726 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 -0.000002872 -0.000001224 2 9 -0.000001044 -0.000001306 -0.000000263 3 9 0.000000974 0.000002880 0.000000938 4 8 0.000000365 0.000000902 0.000000197 5 7 -0.000001999 0.000000696 0.000000823 6 7 -0.000002139 0.000001479 0.000001186 7 7 -0.000002957 0.000002186 0.000001588 8 7 0.000000608 -0.000001010 -0.000000442 9 7 0.000001364 0.000001184 0.000000201 10 6 -0.000002575 0.000002171 0.000001708 11 6 -0.000002531 0.000001146 0.000001190 12 6 -0.000001334 -0.000000176 0.000000270 13 6 0.000000008 -0.000000099 0.000000037 14 6 0.000000535 -0.000001119 -0.000000635 15 6 0.000001815 -0.000000892 -0.000000902 16 6 0.000000384 -0.000001473 -0.000000751 17 6 0.000000315 -0.000002602 -0.000001132 18 6 0.000000482 -0.000001497 -0.000000700 19 6 0.000000859 0.000000953 -0.000000210 20 6 0.000000598 -0.000000882 -0.000000666 21 6 0.000000277 -0.000001404 -0.000000624 22 6 0.000000500 -0.000000912 -0.000000494 23 6 0.000001072 0.000000148 -0.000000084 24 6 0.000001313 0.000000727 0.000000016 25 6 0.000001181 0.000000140 -0.000000212 26 6 0.000000002 0.000000367 0.000000195 27 6 0.000000433 0.000001480 0.000000545 28 6 0.000000599 0.000001823 0.000000500 29 6 0.000000059 0.000001152 0.000000480 30 6 -0.000000481 0.000000081 0.000000160 31 6 -0.000000394 -0.000000301 -0.000000008 32 1 -0.000002775 0.000002939 0.000002000 33 1 -0.000002540 0.000000784 0.000001052 34 1 0.000000502 0.000000552 0.000000067 35 1 0.000000111 -0.000001740 -0.000000738 36 1 0.000000000 -0.000003262 -0.000001333 37 1 -0.000000291 -0.000002203 -0.000000830 38 1 0.000000049 -0.000001229 -0.000000570 39 1 0.000001794 0.000001547 0.000000118 40 1 0.000001522 0.000000548 -0.000000198 41 1 0.000000863 0.000002018 0.000000596 42 1 0.000000113 0.000001474 0.000000572 43 1 -0.000000825 -0.000000481 0.000000026 44 1 -0.000001825 -0.000000900 0.000000152 45 1 -0.000001484 -0.000000584 0.000000170 46 1 0.000002255 -0.000000190 -0.000000698 47 1 0.000002282 -0.000001620 -0.000001291 48 1 0.000001934 -0.000000622 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 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 27 116 DE= -8.41D-11 DEPred=-9.62D-12 R= 8.74D+00 Trust test= 8.74D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00138 0.00219 0.00263 0.00328 0.00555 Eigenvalues --- 0.00721 0.00922 0.01039 0.01387 0.01645 Eigenvalues --- 0.01780 0.01806 0.01917 0.02025 0.02102 Eigenvalues --- 0.02148 0.02152 0.02180 0.02197 0.02201 Eigenvalues --- 0.02208 0.02210 0.02224 0.02234 0.02250 Eigenvalues --- 0.02255 0.02268 0.02273 0.02317 0.02407 Eigenvalues --- 0.02493 0.02832 0.03149 0.03843 0.04578 Eigenvalues --- 0.04819 0.04923 0.05153 0.05448 0.05583 Eigenvalues --- 0.05663 0.05920 0.06674 0.06947 0.07373 Eigenvalues --- 0.07514 0.08399 0.08653 0.09390 0.12582 Eigenvalues --- 0.14142 0.15388 0.15564 0.15936 0.15974 Eigenvalues --- 0.15979 0.15986 0.15993 0.16000 0.16005 Eigenvalues --- 0.16013 0.16049 0.16167 0.17167 0.17963 Eigenvalues --- 0.19066 0.19896 0.21428 0.21977 0.22001 Eigenvalues --- 0.22431 0.22911 0.23076 0.23589 0.23790 Eigenvalues --- 0.24071 0.24594 0.24718 0.24781 0.24909 Eigenvalues --- 0.25037 0.25225 0.25845 0.26562 0.27195 Eigenvalues --- 0.27798 0.29417 0.30392 0.30424 0.30958 Eigenvalues --- 0.33349 0.33728 0.34421 0.34576 0.34635 Eigenvalues --- 0.34682 0.34716 0.34942 0.35373 0.35482 Eigenvalues --- 0.35498 0.35516 0.35549 0.35586 0.35604 Eigenvalues --- 0.35687 0.36003 0.36233 0.36566 0.37068 Eigenvalues --- 0.38673 0.39607 0.39742 0.42208 0.42545 Eigenvalues --- 0.42932 0.43904 0.45415 0.45818 0.46126 Eigenvalues --- 0.46970 0.46986 0.47238 0.47403 0.47729 Eigenvalues --- 0.48093 0.48956 0.49748 0.51082 0.52508 Eigenvalues --- 0.52726 0.53504 0.54175 0.56184 0.59921 Eigenvalues --- 0.64638 0.67845 1.29839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.27131516D-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: 0.33462 0.66538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 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0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 -0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 0.00000 2.10168 A60 2.08658 0.00000 -0.00000 0.00000 0.00000 2.08658 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 -0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 -0.00000 0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.10659 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 0.00000 2.06793 A73 2.07379 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0.00000 0.00502 D25 3.13741 -0.00000 0.00000 -0.00000 0.00000 3.13741 D26 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 -0.00000 -0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 -0.00000 -0.00000 -0.00000 -0.00000 0.01258 D29 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D30 0.94850 -0.00000 -0.00000 -0.00000 -0.00000 0.94849 D31 3.07546 0.00000 -0.00000 -0.00000 -0.00000 3.07546 D32 -1.09210 -0.00000 -0.00000 0.00000 -0.00000 -1.09210 D33 3.06905 -0.00000 -0.00000 0.00000 -0.00000 3.06904 D34 -1.08718 0.00000 -0.00000 0.00000 -0.00000 -1.08718 D35 1.02845 -0.00000 -0.00000 0.00000 -0.00000 1.02845 D36 -1.10900 -0.00000 -0.00000 0.00000 -0.00000 -1.10900 D37 1.01797 -0.00000 -0.00000 0.00000 -0.00000 1.01797 D38 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 D39 -1.01008 -0.00000 0.00000 -0.00000 -0.00000 -1.01008 D40 1.11298 -0.00000 0.00000 -0.00000 -0.00000 1.11298 D41 -3.10543 -0.00000 -0.00000 -0.00000 -0.00000 -3.10543 D42 -3.12566 -0.00000 0.00000 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-0.03075 -0.00000 -0.00000 -0.00000 -0.00000 -0.03075 D79 -0.01132 -0.00000 -0.00000 -0.00000 -0.00000 -0.01132 D80 3.11199 -0.00000 -0.00000 0.00000 0.00000 3.11199 D81 -3.13256 0.00000 0.00000 0.00000 0.00000 -3.13256 D82 0.00115 0.00000 0.00000 0.00000 0.00000 0.00116 D83 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00790 D84 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 0.00000 -0.00000 -0.00000 -3.11656 D88 0.01583 -0.00000 -0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 -0.00000 -0.00000 -3.13151 D93 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 -0.00000 -0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.553303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963013 7.947846 6.665238 2 9 0 -2.011088 10.803284 2.889611 3 9 0 2.350938 9.528683 -0.056987 4 8 0 1.107017 8.410711 4.442778 5 7 0 1.133985 11.171134 5.057319 6 7 0 2.182975 10.901988 5.860200 7 7 0 2.700882 12.556646 4.412170 8 7 0 -0.483136 7.355953 6.490741 9 7 0 3.712754 4.224446 12.038964 10 6 0 3.095331 11.756957 5.438414 11 6 0 1.461334 12.153716 4.198995 12 6 0 -0.086786 10.393103 5.138052 13 6 0 -0.044953 9.172886 4.182942 14 6 0 -1.330281 8.308143 4.366305 15 6 0 -1.303725 7.079559 3.447148 16 6 0 -1.463338 7.861028 5.798935 17 6 0 -2.194662 7.256157 8.036037 18 6 0 -0.876016 7.013165 7.769763 19 6 0 2.938081 4.697806 11.320197 20 6 0 0.107446 6.424294 8.696810 21 6 0 -0.143008 6.371714 10.074296 22 6 0 0.779593 5.803400 10.938319 23 6 0 1.975740 5.285378 10.427478 24 6 0 2.242368 5.339969 9.055133 25 6 0 1.310126 5.907374 8.199177 26 6 0 0.061344 9.664371 2.744311 27 6 0 1.175574 9.352828 1.966136 28 6 0 1.266267 9.841962 0.672080 29 6 0 0.287216 10.640510 0.103482 30 6 0 -0.829293 10.957342 0.870817 31 6 0 -0.919826 10.467433 2.162855 32 1 0 4.075940 11.809905 5.889642 33 1 0 0.773207 12.537887 3.458341 34 1 0 0.973109 7.974702 5.303982 35 1 0 -2.195470 8.928504 4.118931 36 1 0 -2.751161 7.051752 8.938629 37 1 0 -1.057095 6.792206 10.479416 38 1 0 0.584371 5.765831 12.003946 39 1 0 3.171323 4.937212 8.667591 40 1 0 1.505748 5.947130 7.133913 41 1 0 1.965756 8.735911 2.374027 42 1 0 0.400659 11.001982 -0.911403 43 1 0 -1.628461 11.578188 0.483450 44 1 0 -0.935176 11.038189 4.903912 45 1 0 -0.171151 10.053155 6.171762 46 1 0 -0.415879 6.478993 3.655739 47 1 0 -2.191665 6.465494 3.611394 48 1 0 -1.283260 7.386182 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660335 4.226029 4.800531 0.000000 5 N 5.455307 3.837415 5.507699 2.828131 0.000000 6 N 5.988008 5.140458 6.076782 3.061573 1.348124 7 N 7.641797 5.253106 5.409657 4.441860 2.188842 8 N 2.555499 5.214103 7.458250 2.799152 4.384676 9 N 9.343795 12.639389 13.277858 9.056308 10.180859 10 C 7.260713 5.786312 5.976517 4.017716 2.082138 11 C 6.583809 3.949160 5.078934 3.767633 1.345119 12 C 4.072378 2.987754 5.803288 2.416288 1.449873 13 C 4.022138 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882738 2.440653 3.840159 15 C 3.723341 3.831102 5.624388 2.928297 5.027530 16 C 1.734084 4.173856 7.184818 2.957708 4.272339 17 C 1.716941 6.253120 9.556354 5.014537 5.939671 18 C 2.539520 6.282458 8.831709 4.117570 5.355946 19 C 8.188670 11.525881 12.374266 8.027288 9.185988 20 C 3.984497 7.575441 9.555075 4.800185 6.068951 21 C 4.696626 8.645706 10.900877 6.118338 7.059404 22 C 6.071653 9.877674 11.715102 7.006948 7.970214 23 C 6.755329 10.156846 11.316821 6.807277 8.011821 24 C 6.293538 9.271104 10.029350 5.656173 7.156362 25 C 4.977571 7.949333 9.075320 4.518682 6.132656 26 C 5.240884 2.369222 3.620487 2.355820 2.961570 27 C 6.417432 3.620973 2.346366 2.650668 3.586555 28 C 7.575779 4.072179 1.343947 4.036336 4.584160 29 C 7.801992 3.615414 2.349650 4.947077 5.053621 30 C 6.869145 2.344334 3.607736 4.795158 4.628927 31 C 5.549270 1.353449 4.062862 3.679165 3.618184 32 H 8.066221 6.860422 6.598637 4.739456 3.123442 33 H 6.731419 3.329354 4.888975 4.256070 2.134223 34 H 4.164950 4.768176 5.749196 0.974528 3.209969 35 H 2.834518 2.249450 6.202285 3.358483 4.122527 36 H 2.452788 7.156278 10.634271 6.078238 6.865000 37 H 4.417689 8.637360 11.406962 6.613920 7.305818 38 H 6.771036 10.732355 12.757191 8.027440 8.819013 39 H 7.120633 9.728989 9.893073 5.845989 7.486427 40 H 4.918572 7.346051 8.077804 3.670207 5.633885 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834451 4.505964 2.589252 5.990066 6.015980 43 H 7.292114 2.556656 4.508675 5.761253 5.358832 44 H 4.094461 2.295686 6.139029 3.359589 2.079095 45 H 3.531337 3.836740 6.740424 2.705683 2.048228 46 H 4.207435 4.672381 5.544387 2.582669 5.136408 47 H 3.481136 4.401136 6.593587 3.918720 5.940849 48 H 4.619314 3.528037 4.881542 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442487 0.000000 9 N 9.225341 11.340962 7.628539 0.000000 10 C 1.319571 1.359510 5.769026 10.034301 0.000000 11 C 2.201634 1.320710 5.661413 11.375734 2.088905 12 C 2.435627 3.602626 3.348304 10.005569 3.475080 13 C 3.281258 4.363712 2.969712 10.016212 4.256174 14 C 4.615487 5.856804 2.477408 10.048805 5.712248 15 C 5.708840 6.853220 3.164367 10.350654 6.722714 16 C 4.748346 6.427493 1.301726 8.885641 6.007470 17 C 6.098365 8.074277 2.308077 7.753210 7.415448 18 C 5.303471 7.402554 1.381215 6.860018 6.611380 19 C 8.299014 10.466063 6.487998 1.157935 9.189762 20 C 5.692444 7.917688 2.466478 5.385868 6.926897 21 C 6.610006 8.854420 3.731792 4.830899 7.808910 22 C 7.331601 9.585838 4.877074 3.508269 8.429498 23 C 7.242188 9.464729 5.082445 2.596090 8.247762 24 C 6.414607 8.593472 4.250726 3.508514 7.415250 25 C 5.583803 7.777432 2.869307 4.832063 6.710171 26 C 3.967591 4.256075 4.434072 11.371726 4.565324 27 C 4.310277 4.309768 5.216405 11.584448 4.639182 28 C 5.374067 4.838999 6.564867 12.913088 5.452579 29 C 6.066471 5.297373 7.223492 13.976978 6.131351 30 C 5.828445 5.249866 6.683815 13.809041 6.074949 31 C 4.846295 4.746973 5.348141 12.568740 5.339817 32 H 2.099642 2.152052 6.401890 9.771656 1.080743 33 H 3.229944 2.150831 6.134027 12.303712 3.150048 34 H 3.215922 4.977423 1.977853 8.181080 4.339049 35 H 5.108565 6.101120 3.321218 10.943591 6.142780 36 H 6.974722 8.973152 3.350915 7.706357 8.280817 37 H 6.980367 9.174019 4.069000 5.637113 8.203846 38 H 8.165859 10.403357 5.836393 3.487675 9.236055 39 H 6.666095 8.739891 4.893266 3.488172 7.546011 40 H 5.160581 7.247201 2.520736 5.647836 6.257442 41 H 4.110045 4.392317 4.984847 10.808160 4.448946 42 H 7.002946 6.004035 8.298576 14.987227 6.939122 43 H 6.625235 5.927515 7.431460 14.701565 6.848199 44 H 3.264338 3.970949 4.035000 10.905930 4.128838 45 H 2.521805 4.196690 2.733859 9.136883 3.756414 46 H 5.583599 6.871991 2.968303 9.612859 6.585091 47 H 6.623977 7.853686 3.464480 10.531306 7.699993 48 H 6.029574 6.830816 4.169374 11.308676 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956867 2.518774 1.506667 2.483359 17 C 7.216321 4.762550 4.810555 3.914175 4.677911 18 C 6.681231 4.355774 4.268530 3.669721 4.344231 19 C 10.415512 8.933372 8.936736 8.922447 9.254759 20 C 7.408754 5.334222 5.287059 4.936519 5.475375 21 C 8.397893 6.367199 6.524127 6.143333 6.765160 22 C 9.284922 7.447085 7.593974 7.342797 7.879495 23 C 9.286155 7.636812 7.628247 7.536889 7.918269 24 C 8.403525 6.804604 6.607673 6.599923 6.859333 25 C 7.418970 5.607461 5.350697 5.237017 5.548695 26 C 3.205139 2.506589 1.523980 2.531173 3.006434 27 C 3.593367 3.568862 2.536984 3.623739 3.675333 28 C 4.221538 4.698874 3.806982 4.768853 4.683666 29 C 4.521235 5.054502 4.348131 5.121317 5.137272 30 C 4.213674 4.367949 3.843130 4.414486 4.679719 31 C 3.557996 3.090515 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181550 6.618922 7.568537 33 H 1.081515 2.856767 3.538031 4.810384 5.840130 34 H 4.350117 2.645671 1.931017 2.509189 3.071333 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138752 5.719082 5.868504 4.950108 5.679103 37 H 8.633190 6.514455 6.807177 6.304191 7.042456 38 H 10.123803 8.306779 8.554074 8.274225 8.860563 39 H 8.658541 7.269089 6.956827 7.080160 7.201994 40 H 6.865670 5.127016 4.638793 4.612710 4.771558 41 H 3.907216 3.820870 2.739721 3.875051 3.818979 42 H 5.344874 6.099528 5.431069 6.173096 6.106332 43 H 4.866553 5.044454 4.688199 5.085142 5.396909 44 H 2.735794 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001794 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758707 10.319312 6.777350 27 C 4.886683 7.252462 6.585221 10.595948 7.417491 28 C 6.136733 8.537697 7.935274 11.943187 8.798842 29 C 6.574812 8.974352 8.560526 12.967556 9.573614 30 C 5.854531 8.179449 7.946960 12.750077 9.092424 31 C 4.506644 6.814086 6.585690 11.490386 7.752086 32 H 6.803342 8.041398 7.146009 9.020400 7.254926 33 H 5.688016 7.593433 7.199365 11.312044 8.078417 34 H 2.488810 4.244433 3.228606 7.126992 3.829416 35 H 2.120834 4.259162 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180328 6.336994 9.863350 6.983873 42 H 7.639942 10.041094 9.638631 13.992612 10.647016 43 H 6.488369 8.720213 8.631105 13.624539 9.850649 44 H 3.342809 5.069544 4.941398 9.816888 6.063098 45 H 2.571802 3.923432 3.505992 8.053165 4.429686 46 H 2.756897 4.791144 4.173998 8.553689 5.068457 47 H 2.695053 4.494732 4.395783 9.426805 5.581135 48 H 3.437681 5.711747 5.399109 10.229141 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086514 9.048290 7.955111 6.740182 27 C 8.738875 9.656878 9.422246 8.215532 7.123206 28 C 10.120787 11.042758 10.790440 9.565370 8.493533 29 C 10.854715 11.875763 11.752168 10.585387 9.433409 30 C 10.305484 11.423933 11.461639 10.391007 9.153369 31 C 8.942553 10.082163 10.175559 9.153899 7.886953 32 H 8.055108 8.510767 8.220234 7.432523 6.915458 33 H 9.090214 10.064960 10.129849 9.235396 8.168691 34 H 5.154724 6.041338 5.872644 4.756467 3.573456 35 H 6.798245 8.069778 8.394589 7.545732 6.169671 36 H 2.924835 4.245394 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326491 9.129825 8.761527 7.499741 6.508675 42 H 11.934007 12.945453 12.795728 11.609570 10.477826 43 H 11.013549 12.184055 12.307454 11.285940 10.016281 44 H 7.009734 8.170527 8.489879 7.732989 6.498108 45 H 5.365032 6.456345 6.741807 6.029347 4.846865 46 H 6.425250 7.410907 7.280179 6.125121 4.893738 47 H 6.780478 7.934139 8.075824 7.110678 5.798430 48 H 7.825593 8.926421 8.915792 7.805223 6.523411 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244199 7.014383 7.069426 33 H 3.045272 3.540222 3.908244 3.884753 3.429491 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066063 36 H 7.287354 8.326455 9.605250 10.008534 9.167159 37 H 8.326589 9.166107 10.530093 11.147943 10.474991 38 H 10.060467 10.675846 12.061965 12.863585 12.365144 39 H 8.191656 8.269835 9.571520 10.685955 10.631866 40 H 5.930665 6.197879 7.548665 8.540468 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990768 4.917897 4.969560 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347398 3.694105 4.800146 5.516439 5.289832 47 H 4.007579 4.730947 5.656624 5.990080 5.435395 48 H 2.667839 3.178192 3.938667 4.280926 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967831 4.926358 0.000000 35 H 2.796749 7.125200 4.719859 3.514822 0.000000 36 H 7.805881 8.862599 8.517770 5.285139 5.201968 37 H 9.093477 8.520058 9.255180 5.683762 6.805544 38 H 11.009757 9.279364 10.905217 7.065391 8.938874 39 H 9.467441 7.467881 9.521423 5.037098 8.088459 40 H 7.143386 6.521214 7.581855 2.782696 5.628296 41 H 3.371846 5.124633 4.129519 3.185816 4.516369 42 H 3.388286 7.772686 4.646768 6.937083 6.028553 43 H 2.134558 7.862620 3.941955 6.556737 4.534209 44 H 2.799892 5.165123 2.693946 3.631330 2.579788 45 H 4.099205 4.604731 3.798468 2.526330 3.094644 46 H 4.288394 7.320204 6.177628 2.623574 3.062939 47 H 4.441999 8.546111 6.759278 3.893373 2.514761 48 H 3.111583 7.776575 5.647245 3.725135 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304615 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753784 4.298222 4.959740 2.479162 0.000000 41 H 8.257100 8.866394 10.171771 7.449325 5.535831 42 H 11.070746 12.231027 13.937620 11.671124 9.565555 43 H 9.656041 11.097361 13.092056 11.581047 9.260709 44 H 5.955537 7.009242 8.973140 8.261387 6.070411 45 H 4.829123 5.474903 7.277797 6.601073 4.538410 46 H 5.804354 6.860891 8.438107 6.353248 4.009142 47 H 5.388521 6.968767 8.867402 7.527443 5.133001 48 H 6.710714 8.105400 9.918119 8.070708 5.680589 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966880 4.506965 0.000000 45 H 4.552395 7.169272 6.066826 1.778052 0.000000 46 H 3.522592 6.479425 6.126628 4.755405 4.377773 47 H 4.895919 6.910540 6.020039 4.915170 4.848635 48 H 3.518309 5.183453 4.621830 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901187947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3236 2610. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000076 -0.000002967 -0.000001210 2 9 -0.000000941 -0.000001332 -0.000000250 3 9 0.000001016 0.000002856 0.000000890 4 8 0.000000441 0.000000848 0.000000207 5 7 -0.000001982 0.000000704 0.000000879 6 7 -0.000002037 0.000001381 0.000001088 7 7 -0.000002867 0.000002105 0.000001727 8 7 0.000000621 -0.000000844 -0.000000569 9 7 0.000001271 0.000001284 0.000000149 10 6 -0.000002627 0.000002264 0.000001625 11 6 -0.000002496 0.000001246 0.000001211 12 6 -0.000001414 -0.000000279 0.000000266 13 6 -0.000000132 -0.000000025 0.000000010 14 6 0.000000528 -0.000001104 -0.000000588 15 6 0.000001863 -0.000000849 -0.000000854 16 6 0.000000463 -0.000001535 -0.000000697 17 6 0.000000114 -0.000002616 -0.000001150 18 6 0.000000435 -0.000001477 -0.000000782 19 6 0.000001173 0.000000752 0.000000029 20 6 0.000000629 -0.000000921 -0.000000505 21 6 0.000000184 -0.000001439 -0.000000632 22 6 0.000000405 -0.000000879 -0.000000483 23 6 0.000000959 0.000000223 -0.000000211 24 6 0.000001397 0.000000732 -0.000000024 25 6 0.000001218 0.000000186 -0.000000274 26 6 -0.000000065 0.000000389 0.000000190 27 6 0.000000535 0.000001454 0.000000404 28 6 0.000000519 0.000001816 0.000000635 29 6 0.000000065 0.000001162 0.000000468 30 6 -0.000000420 0.000000091 0.000000141 31 6 -0.000000545 -0.000000246 0.000000054 32 1 -0.000002801 0.000002913 0.000001964 33 1 -0.000002608 0.000000807 0.000001033 34 1 0.000000478 0.000000526 0.000000127 35 1 0.000000120 -0.000001722 -0.000000766 36 1 0.000000037 -0.000003266 -0.000001356 37 1 -0.000000269 -0.000002258 -0.000000861 38 1 0.000000052 -0.000001268 -0.000000534 39 1 0.000001818 0.000001589 0.000000140 40 1 0.000001513 0.000000581 -0.000000199 41 1 0.000000851 0.000001997 0.000000583 42 1 0.000000114 0.000001484 0.000000577 43 1 -0.000000800 -0.000000466 0.000000037 44 1 -0.000001862 -0.000000873 0.000000121 45 1 -0.000001466 -0.000000582 0.000000185 46 1 0.000002245 -0.000000207 -0.000000708 47 1 0.000002264 -0.000001626 -0.000001294 48 1 0.000001928 -0.000000607 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000032 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 27 117 DE= 2.82D-11 DEPred=-2.55D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00199 0.00264 0.00302 0.00392 0.00565 Eigenvalues --- 0.00723 0.00919 0.00947 0.01380 0.01645 Eigenvalues --- 0.01759 0.01803 0.01921 0.02023 0.02102 Eigenvalues --- 0.02148 0.02152 0.02179 0.02197 0.02201 Eigenvalues --- 0.02209 0.02211 0.02224 0.02234 0.02248 Eigenvalues --- 0.02256 0.02269 0.02274 0.02315 0.02408 Eigenvalues --- 0.02493 0.02828 0.03147 0.03864 0.04578 Eigenvalues --- 0.04807 0.04948 0.05178 0.05411 0.05575 Eigenvalues --- 0.05662 0.05909 0.06669 0.06955 0.07519 Eigenvalues --- 0.07635 0.08404 0.08657 0.09361 0.12624 Eigenvalues --- 0.13981 0.15399 0.15557 0.15939 0.15974 Eigenvalues --- 0.15979 0.15985 0.15993 0.16000 0.16005 Eigenvalues --- 0.16013 0.16058 0.16164 0.17215 0.17962 Eigenvalues --- 0.19065 0.19994 0.21360 0.21995 0.22019 Eigenvalues --- 0.22514 0.22924 0.23082 0.23572 0.23781 Eigenvalues --- 0.24069 0.24597 0.24714 0.24789 0.24913 Eigenvalues --- 0.25034 0.25223 0.25846 0.26613 0.27195 Eigenvalues --- 0.27809 0.29416 0.30222 0.30396 0.30898 Eigenvalues --- 0.33349 0.33809 0.34398 0.34573 0.34602 Eigenvalues --- 0.34686 0.34712 0.34944 0.35372 0.35486 Eigenvalues --- 0.35505 0.35521 0.35549 0.35571 0.35603 Eigenvalues --- 0.35684 0.36002 0.36244 0.36612 0.37323 Eigenvalues --- 0.38673 0.39685 0.39792 0.42204 0.42542 Eigenvalues --- 0.42935 0.43857 0.45457 0.45814 0.46133 Eigenvalues --- 0.46859 0.46972 0.47193 0.47388 0.47721 Eigenvalues --- 0.48091 0.48977 0.49746 0.51120 0.52320 Eigenvalues --- 0.52743 0.53505 0.54163 0.56194 0.59923 Eigenvalues --- 0.64577 0.67699 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.59463516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99168350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 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0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 -0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 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-0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.498499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947810 6.665224 2 9 0 -2.011081 10.803301 2.889626 3 9 0 2.350921 9.528678 -0.056998 4 8 0 1.107010 8.410694 4.442768 5 7 0 1.134001 11.171113 5.057324 6 7 0 2.182993 10.901952 5.860197 7 7 0 2.700907 12.556618 4.412179 8 7 0 -0.483140 7.355956 6.490739 9 7 0 3.712770 4.224507 12.038980 10 6 0 3.095354 11.756917 5.438414 11 6 0 1.461354 12.153700 4.199006 12 6 0 -0.086776 10.393092 5.138056 13 6 0 -0.044955 9.172879 4.182939 14 6 0 -1.330288 8.308144 4.366302 15 6 0 -1.303745 7.079566 3.447138 16 6 0 -1.463345 7.861021 5.798930 17 6 0 -2.194675 7.256124 8.036023 18 6 0 -0.876023 7.013155 7.769757 19 6 0 2.938093 4.697853 11.320209 20 6 0 0.107443 6.424296 8.696808 21 6 0 -0.143025 6.371695 10.074290 22 6 0 0.779580 5.803396 10.938317 23 6 0 1.975747 5.285409 10.427485 24 6 0 2.242389 5.340022 9.055144 25 6 0 1.310142 5.907411 8.199183 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175564 9.352822 1.966130 28 6 0 1.266256 9.841962 0.672076 29 6 0 0.287210 10.640522 0.103486 30 6 0 -0.829293 10.957360 0.870828 31 6 0 -0.919825 10.467445 2.162863 32 1 0 4.075966 11.809853 5.889638 33 1 0 0.773227 12.537883 3.458359 34 1 0 0.973104 7.974689 5.303974 35 1 0 -2.195474 8.928514 4.118935 36 1 0 -2.751177 7.051706 8.938610 37 1 0 -1.057127 6.792159 10.479404 38 1 0 0.584348 5.765811 12.003941 39 1 0 3.171358 4.937292 8.667607 40 1 0 1.505775 5.947184 7.133921 41 1 0 1.965743 8.735896 2.374014 42 1 0 0.400652 11.001999 -0.911397 43 1 0 -1.628457 11.578215 0.483467 44 1 0 -0.935161 11.038186 4.903921 45 1 0 -0.171142 10.053139 6.171764 46 1 0 -0.415903 6.478992 3.655722 47 1 0 -2.191689 6.465507 3.611383 48 1 0 -1.283281 7.386195 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455334 3.837413 5.507701 2.828131 0.000000 6 N 5.988034 5.140456 6.076782 3.061570 1.348124 7 N 7.641824 5.253106 5.409663 4.441861 2.188842 8 N 2.555499 5.214097 7.458250 2.799149 4.384661 9 N 9.343796 12.639370 13.277859 9.056301 10.180811 10 C 7.260740 5.786310 5.976519 4.017714 2.082138 11 C 6.583836 3.949160 5.078941 3.767635 1.345119 12 C 4.072403 2.987752 5.803289 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840159 15 C 3.723324 3.831102 5.624384 2.928296 5.027530 16 C 1.734084 4.173856 7.184817 2.957708 4.272341 17 C 1.716941 6.253125 9.556355 5.014542 5.939686 18 C 2.539520 6.282455 8.831711 4.117571 5.355941 19 C 8.188671 11.525864 12.374267 8.027281 9.185944 20 C 3.984497 7.575433 9.555077 4.800183 6.068932 21 C 4.696625 8.645702 10.900885 6.118344 7.059402 22 C 6.071652 9.877666 11.715110 7.006952 7.970200 23 C 6.755330 10.156832 11.316822 6.807271 8.011783 24 C 6.293539 9.271086 10.029344 5.656157 7.156306 25 C 4.977573 7.949317 9.075314 4.518665 6.132606 26 C 5.240891 2.369221 3.620487 2.355820 2.961571 27 C 6.417436 3.620973 2.346366 2.650669 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584161 29 C 7.801996 3.615414 2.349650 4.947077 5.053621 30 C 6.869151 2.344334 3.607736 4.795158 4.628927 31 C 5.549278 1.353449 4.062862 3.679165 3.618184 32 H 8.066247 6.860420 6.598638 4.739453 3.123442 33 H 6.731445 3.329355 4.888985 4.256074 2.134223 34 H 4.164956 4.768174 5.749198 0.974528 3.209961 35 H 2.834520 2.249450 6.202283 3.358482 4.122527 36 H 2.452788 7.156285 10.634273 6.078244 6.865021 37 H 4.417687 8.637362 11.406976 6.613934 7.305836 38 H 6.771034 10.732348 12.757202 8.027448 8.819008 39 H 7.120635 9.728967 9.893062 5.845965 7.486354 40 H 4.918575 7.346032 8.077790 3.670177 5.633818 41 H 6.582427 4.511668 2.585862 2.263388 3.717826 42 H 8.834455 4.505964 2.589252 5.990066 6.015981 43 H 7.292121 2.556657 4.508675 5.761253 5.358831 44 H 4.094491 2.295683 6.139028 3.359589 2.079094 45 H 3.531366 3.836737 6.740426 2.705684 2.048228 46 H 4.207419 4.672381 5.544383 2.582668 5.136408 47 H 3.481110 4.401137 6.593583 3.918720 5.940849 48 H 4.619299 3.528038 4.881538 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481064 6.442472 0.000000 9 N 9.225283 11.340901 7.628540 0.000000 10 C 1.319571 1.359510 5.769009 10.034235 0.000000 11 C 2.201634 1.320710 5.661399 11.375683 2.088905 12 C 2.435627 3.602626 3.348290 10.005535 3.475080 13 C 3.281255 4.363713 2.969707 10.016200 4.256173 14 C 4.615485 5.856805 2.477409 10.048807 5.712247 15 C 5.708838 6.853221 3.164379 10.350678 6.722712 16 C 4.748346 6.427495 1.301726 8.885641 6.007471 17 C 6.098381 8.074292 2.308077 7.753211 7.415464 18 C 5.303465 7.402549 1.381215 6.860018 6.611374 19 C 8.298960 10.466007 6.487998 1.157935 9.189702 20 C 5.692422 7.917668 2.466479 5.385868 6.926874 21 C 6.610004 8.854417 3.731793 4.830898 7.808908 22 C 7.331586 9.585822 4.877075 3.508269 8.429481 23 C 7.242141 9.464683 5.082446 2.596090 8.247712 24 C 6.414536 8.593405 4.250726 3.508515 7.415175 25 C 5.583740 7.777375 2.869307 4.832063 6.710107 26 C 3.967589 4.256077 4.434068 11.371716 4.565323 27 C 4.310276 4.309772 5.216404 11.584444 4.639183 28 C 5.374066 4.839003 6.564866 12.913085 5.452580 29 C 6.066470 5.297376 7.223490 13.976971 6.131351 30 C 5.828443 5.249868 6.683812 13.809029 6.074948 31 C 4.846293 4.746974 5.348137 12.568727 5.339816 32 H 2.099642 2.152052 6.401872 9.771581 1.080743 33 H 3.229944 2.150831 6.134016 12.303666 3.150048 34 H 3.215911 4.977416 1.977850 8.181072 4.339039 35 H 5.108564 6.101120 3.321216 10.943589 6.142780 36 H 6.974744 8.973174 3.350915 7.706358 8.280839 37 H 6.980390 9.174041 4.069002 5.637112 8.203871 38 H 8.165856 10.403352 5.836394 3.487674 9.236052 39 H 6.666001 8.739800 4.893265 3.488173 7.545909 40 H 5.160496 7.247126 2.520735 5.647836 6.257356 41 H 4.110045 4.392322 4.984847 10.808160 4.448947 42 H 7.002945 6.004038 8.298574 14.987221 6.939122 43 H 6.625233 5.927515 7.431456 14.701551 6.848198 44 H 3.264339 3.970949 4.034988 10.905895 4.128838 45 H 2.521806 4.196690 2.733841 9.136846 3.756415 46 H 5.583596 6.871991 2.968318 9.612890 6.585089 47 H 6.623975 7.853687 3.464495 10.531339 7.699992 48 H 6.029572 6.830817 4.169384 11.308701 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216335 4.762564 4.810561 3.914175 4.677905 18 C 6.681227 4.355770 4.268530 3.669722 4.344237 19 C 10.415466 8.933341 8.936725 8.922449 9.254782 20 C 7.408735 5.334208 5.287054 4.936521 5.475387 21 C 8.397890 6.367197 6.524129 6.143334 6.765168 22 C 9.284907 7.447074 7.593972 7.342799 7.879507 23 C 9.286116 7.636784 7.628237 7.536891 7.918289 24 C 8.403469 6.804564 6.607656 6.599925 6.859359 25 C 7.418921 5.607424 5.350680 5.237019 5.548719 26 C 3.205142 2.506589 1.523979 2.531172 3.006433 27 C 3.593373 3.568862 2.536984 3.623738 3.675330 28 C 4.221544 4.698874 3.806982 4.768852 4.683664 29 C 4.521239 5.054501 4.348131 5.121317 5.137271 30 C 4.213676 4.367948 3.843129 4.414485 4.679718 31 C 3.557998 3.090513 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618920 7.568534 33 H 1.081515 2.856767 3.538035 4.810388 5.840134 34 H 4.350112 2.645665 1.931016 2.509191 3.071340 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868511 4.950108 5.679094 37 H 8.633207 6.514468 6.807187 6.304193 7.042457 38 H 10.123798 8.306775 8.554076 8.274227 8.860572 39 H 8.658466 7.269038 6.956803 7.080161 7.202026 40 H 6.865605 5.126967 4.638768 4.612711 4.771589 41 H 3.907222 3.820872 2.739721 3.875049 3.818976 42 H 5.344878 6.099527 5.431068 6.173096 6.106330 43 H 4.866554 5.044452 4.688199 5.085142 5.396909 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319303 6.777346 27 C 4.886683 7.252465 6.585221 10.595944 7.417491 28 C 6.136732 8.537700 7.935275 11.943184 8.798842 29 C 6.574812 8.974354 8.560526 12.967550 9.573612 30 C 5.854531 8.179452 7.946959 12.750066 9.092420 31 C 4.506644 6.814090 6.585689 11.490374 7.752081 32 H 6.803342 8.041415 7.146003 9.020332 7.254901 33 H 5.688020 7.593446 7.199361 11.312002 8.078401 34 H 2.488812 4.244438 3.228608 7.126985 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734848 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027460 2.685804 4.597539 2.150717 41 H 4.924846 7.180331 6.336996 9.863350 6.983874 42 H 7.639942 10.041096 9.638631 13.992607 10.647015 43 H 6.488370 8.720216 8.631103 13.624527 9.850644 44 H 3.342812 5.069559 4.941395 9.816856 6.063084 45 H 2.571804 3.923448 3.505987 8.053131 4.429668 46 H 2.756897 4.791138 4.174006 8.553718 5.068474 47 H 2.695052 4.494721 4.395789 9.426836 5.581151 48 H 3.437681 5.711741 5.399114 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086514 9.048282 7.955097 6.740169 27 C 8.738882 9.656883 9.422243 8.215522 7.123196 28 C 10.120793 11.042762 10.790438 9.565361 8.493525 29 C 10.854718 11.875765 11.752163 10.585376 9.433400 30 C 10.305484 11.423930 11.461630 10.390994 9.153358 31 C 8.942553 10.082159 10.175549 9.153884 7.886939 32 H 8.055107 8.510749 8.220179 7.432439 6.915388 33 H 9.090211 10.064946 10.129815 9.235348 8.168650 34 H 5.154731 6.041341 5.872638 4.756451 3.573439 35 H 6.798244 8.069776 8.394587 7.545731 6.169669 36 H 2.924832 4.245392 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129832 8.761527 7.499733 6.508666 42 H 11.934010 12.945454 12.795724 11.609561 10.477817 43 H 11.013548 12.184050 12.307444 11.285926 10.016269 44 H 7.009731 8.170514 8.489851 7.732952 6.498075 45 H 5.365028 6.456332 6.741775 6.029302 4.846822 46 H 6.425262 7.410925 7.280206 6.125155 4.893769 47 H 6.780485 7.934154 8.075852 7.110716 5.798464 48 H 7.825600 8.926433 8.915812 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532937 5.462897 6.244199 7.014382 7.069425 33 H 3.045279 3.540231 3.908253 3.884761 3.429496 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287360 8.326459 9.605253 10.008537 9.167163 37 H 8.326598 9.166120 10.530105 11.147951 10.474997 38 H 10.060470 10.675854 12.061973 12.863589 12.365144 39 H 8.191637 8.269818 9.571506 10.685939 10.631848 40 H 5.930644 6.197861 7.548650 8.540453 8.353487 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969557 4.035292 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347397 3.694102 4.800143 5.516437 5.289831 47 H 4.007578 4.730945 5.656621 5.990078 5.435394 48 H 2.667837 3.178190 3.938664 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375644 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967820 4.926356 0.000000 35 H 2.796749 7.125199 4.719861 3.514824 0.000000 36 H 7.805887 8.862622 8.517788 5.285144 5.201969 37 H 9.093483 8.520085 9.255194 5.683775 6.805543 38 H 11.009756 9.279361 10.905211 7.065397 8.938872 39 H 9.467421 7.467765 9.521359 5.037075 8.088457 40 H 7.143368 6.521121 7.581801 2.782664 5.628295 41 H 3.371846 5.124633 4.129528 3.185818 4.516368 42 H 3.388286 7.772685 4.646775 6.937084 6.028552 43 H 2.134559 7.862619 3.941958 6.556737 4.534209 44 H 2.799889 5.165123 2.693943 3.631326 2.579788 45 H 4.099203 4.604732 3.798467 2.526324 3.094642 46 H 4.288394 7.320201 6.177633 2.623582 3.062939 47 H 4.441999 8.546108 6.759282 3.893380 2.514761 48 H 3.111582 7.776573 5.647250 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866410 10.171783 7.449310 5.535811 42 H 11.070749 12.231035 13.937624 11.671109 9.565542 43 H 9.656046 11.097365 13.092054 11.581028 9.260694 44 H 5.955556 7.009253 8.973134 8.261339 6.070368 45 H 4.829143 5.474918 7.277791 6.601017 4.538355 46 H 5.804344 6.860895 8.438122 6.353288 4.009181 47 H 5.388506 6.968762 8.867411 7.527490 5.133046 48 H 6.710705 8.105402 9.918128 8.070738 5.680616 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966877 4.506961 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522589 6.479423 6.126628 4.755405 4.377774 47 H 4.895916 6.910538 6.020039 4.915171 4.848636 48 H 3.518306 5.183451 4.621829 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906188692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000017 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3087 1623. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000002857 -0.000001251 2 9 -0.000001088 -0.000001289 -0.000000287 3 9 0.000001021 0.000002880 0.000000902 4 8 0.000000343 0.000000894 0.000000232 5 7 -0.000002023 0.000000803 0.000000716 6 7 -0.000002054 0.000001397 0.000001266 7 7 -0.000003076 0.000002181 0.000001590 8 7 0.000000605 -0.000001007 -0.000000465 9 7 0.000001298 0.000001203 0.000000150 10 6 -0.000002546 0.000002196 0.000001703 11 6 -0.000002467 0.000001183 0.000001154 12 6 -0.000001440 -0.000000260 0.000000310 13 6 0.000000035 -0.000000030 -0.000000042 14 6 0.000000509 -0.000001142 -0.000000599 15 6 0.000001822 -0.000000894 -0.000000903 16 6 0.000000257 -0.000001439 -0.000000900 17 6 0.000000314 -0.000002604 -0.000001130 18 6 0.000000472 -0.000001567 -0.000000500 19 6 0.000001266 0.000000730 0.000000146 20 6 0.000000640 -0.000000892 -0.000000633 21 6 0.000000261 -0.000001359 -0.000000752 22 6 0.000000242 -0.000000783 -0.000000396 23 6 0.000000903 0.000000234 -0.000000190 24 6 0.000001359 0.000000720 -0.000000296 25 6 0.000001046 0.000000196 -0.000000222 26 6 0.000000032 0.000000395 0.000000148 27 6 0.000000355 0.000001511 0.000000593 28 6 0.000000568 0.000001807 0.000000575 29 6 0.000000052 0.000001164 0.000000450 30 6 -0.000000511 0.000000088 0.000000178 31 6 -0.000000257 -0.000000382 0.000000011 32 1 -0.000002783 0.000002936 0.000001997 33 1 -0.000002507 0.000000745 0.000001098 34 1 0.000000533 0.000000578 0.000000043 35 1 0.000000122 -0.000001771 -0.000000718 36 1 0.000000028 -0.000003259 -0.000001344 37 1 -0.000000248 -0.000002213 -0.000000830 38 1 0.000000084 -0.000001246 -0.000000521 39 1 0.000001851 0.000001506 0.000000137 40 1 0.000001530 0.000000533 -0.000000170 41 1 0.000000863 0.000002028 0.000000587 42 1 0.000000111 0.000001477 0.000000566 43 1 -0.000000832 -0.000000476 0.000000013 44 1 -0.000001791 -0.000000918 0.000000174 45 1 -0.000001463 -0.000000550 0.000000178 46 1 0.000002241 -0.000000190 -0.000000705 47 1 0.000002279 -0.000001624 -0.000001298 48 1 0.000001931 -0.000000631 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000088 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 27 118 DE= -1.64D-11 DEPred=-9.50D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00136 0.00224 0.00270 0.00346 0.00560 Eigenvalues --- 0.00723 0.00918 0.01111 0.01455 0.01645 Eigenvalues --- 0.01800 0.01858 0.01917 0.02024 0.02102 Eigenvalues --- 0.02149 0.02153 0.02181 0.02198 0.02201 Eigenvalues --- 0.02207 0.02210 0.02223 0.02234 0.02251 Eigenvalues --- 0.02260 0.02269 0.02277 0.02328 0.02409 Eigenvalues --- 0.02493 0.02890 0.03160 0.03842 0.04584 Eigenvalues --- 0.04836 0.04922 0.05165 0.05452 0.05589 Eigenvalues --- 0.05662 0.05952 0.06676 0.07009 0.07267 Eigenvalues --- 0.07505 0.08400 0.08651 0.09416 0.12569 Eigenvalues --- 0.14229 0.15395 0.15564 0.15933 0.15975 Eigenvalues --- 0.15977 0.15988 0.15995 0.16001 0.16005 Eigenvalues --- 0.16013 0.16053 0.16169 0.17148 0.17962 Eigenvalues --- 0.19081 0.19798 0.21474 0.21960 0.22005 Eigenvalues --- 0.22378 0.22912 0.23101 0.23599 0.23779 Eigenvalues --- 0.24069 0.24608 0.24735 0.24793 0.24910 Eigenvalues --- 0.25046 0.25228 0.25844 0.26554 0.27196 Eigenvalues --- 0.27793 0.29439 0.30353 0.30462 0.31051 Eigenvalues --- 0.33354 0.33743 0.34438 0.34577 0.34672 Eigenvalues --- 0.34687 0.34737 0.34956 0.35374 0.35476 Eigenvalues --- 0.35492 0.35514 0.35549 0.35565 0.35609 Eigenvalues --- 0.35703 0.36002 0.36272 0.36562 0.36982 Eigenvalues --- 0.38673 0.39722 0.39898 0.42306 0.42550 Eigenvalues --- 0.42937 0.43905 0.45434 0.45825 0.46139 Eigenvalues --- 0.46910 0.47009 0.47252 0.47415 0.47687 Eigenvalues --- 0.48100 0.48935 0.49636 0.51168 0.52434 Eigenvalues --- 0.52704 0.53504 0.54167 0.56190 0.59918 Eigenvalues --- 0.64766 0.68040 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.01575134D-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: 0.23055 0.76945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 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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 0.000020 0.000004 NO Predicted change in Energy=-3.404092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947834 6.665232 2 9 0 -2.011085 10.803290 2.889618 3 9 0 2.350932 9.528684 -0.056991 4 8 0 1.107015 8.410703 4.442774 5 7 0 1.133990 11.171126 5.057320 6 7 0 2.182984 10.901974 5.860195 7 7 0 2.700887 12.556640 4.412174 8 7 0 -0.483138 7.355952 6.490740 9 7 0 3.712759 4.224468 12.038972 10 6 0 3.095339 11.756945 5.438411 11 6 0 1.461338 12.153713 4.199000 12 6 0 -0.086781 10.393097 5.138054 13 6 0 -0.044953 9.172882 4.182940 14 6 0 -1.330282 8.308142 4.366303 15 6 0 -1.303731 7.079560 3.447144 16 6 0 -1.463340 7.861024 5.798933 17 6 0 -2.194666 7.256146 8.036031 18 6 0 -0.876019 7.013161 7.769761 19 6 0 2.938084 4.697822 11.320203 20 6 0 0.107445 6.424294 8.696809 21 6 0 -0.143012 6.371712 10.074294 22 6 0 0.779589 5.803403 10.938319 23 6 0 1.975741 5.285388 10.427481 24 6 0 2.242373 5.339983 9.055137 25 6 0 1.310129 5.907382 8.199179 26 6 0 0.061343 9.664370 2.744311 27 6 0 1.175571 9.352826 1.966134 28 6 0 1.266263 9.841964 0.672078 29 6 0 0.287215 10.640516 0.103484 30 6 0 -0.829293 10.957350 0.870822 31 6 0 -0.919825 10.467437 2.162859 32 1 0 4.075949 11.809890 5.889636 33 1 0 0.773208 12.537889 3.458351 34 1 0 0.973109 7.974696 5.303978 35 1 0 -2.195470 8.928506 4.118931 36 1 0 -2.751166 7.051738 8.938622 37 1 0 -1.057103 6.792197 10.479412 38 1 0 0.584366 5.765832 12.003945 39 1 0 3.171331 4.937232 8.667596 40 1 0 1.505753 5.947140 7.133915 41 1 0 1.965753 8.735906 2.374021 42 1 0 0.400656 11.001991 -0.911399 43 1 0 -1.628459 11.578199 0.483458 44 1 0 -0.935171 11.038185 4.903917 45 1 0 -0.171145 10.053147 6.171763 46 1 0 -0.415886 6.478991 3.655733 47 1 0 -2.191672 6.465498 3.611389 48 1 0 -1.283265 7.386185 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828568 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455316 3.837413 5.507699 2.828132 0.000000 6 N 5.988018 5.140455 6.076778 3.061572 1.348124 7 N 7.641805 5.253103 5.409660 4.441864 2.188842 8 N 2.555499 5.214100 7.458250 2.799152 4.384672 9 N 9.343796 12.639381 13.277861 9.056306 10.180843 10 C 7.260723 5.786308 5.976515 4.017718 2.082138 11 C 6.583816 3.949157 5.078939 3.767637 1.345119 12 C 4.072385 2.987753 5.803288 2.416289 1.449873 13 C 4.022141 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723336 3.831102 5.624387 2.928296 5.027530 16 C 1.734084 4.173855 7.184818 2.957708 4.272340 17 C 1.716941 6.253119 9.556355 5.014539 5.939675 18 C 2.539520 6.282455 8.831711 4.117571 5.355945 19 C 8.188670 11.525874 12.374268 8.027286 9.185974 20 C 3.984497 7.575437 9.555077 4.800185 6.068945 21 C 4.696626 8.645701 10.900880 6.118339 7.059401 22 C 6.071653 9.877668 11.715105 7.006949 7.970207 23 C 6.755329 10.156840 11.316823 6.807275 8.011809 24 C 6.293538 9.271098 10.029351 5.656170 7.156346 25 C 4.977572 7.949328 9.075321 4.518678 6.132643 26 C 5.240885 2.369221 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584159 29 C 7.801992 3.615414 2.349650 4.947077 5.053619 30 C 6.869145 2.344334 3.607736 4.795158 4.628925 31 C 5.549271 1.353449 4.062862 3.679165 3.618182 32 H 8.066231 6.860418 6.598633 4.739456 3.123442 33 H 6.731424 3.329351 4.888984 4.256075 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209967 35 H 2.834518 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156278 10.634272 6.078240 6.865006 37 H 4.417689 8.637356 11.406966 6.613923 7.305819 38 H 6.771035 10.732349 12.757194 8.027442 8.819008 39 H 7.120633 9.728983 9.893074 5.845984 7.486407 40 H 4.918572 7.346046 8.077804 3.670201 5.633869 41 H 6.582426 4.511668 2.585862 2.263388 3.717824 42 H 8.834451 4.505964 2.589252 5.990066 6.015978 43 H 7.292115 2.556657 4.508675 5.761253 5.358829 44 H 4.094468 2.295685 6.139029 3.359589 2.079094 45 H 3.531346 3.836739 6.740424 2.705683 2.048228 46 H 4.207430 4.672382 5.544387 2.582668 5.136409 47 H 3.481128 4.401137 6.593586 3.918720 5.940849 48 H 4.619309 3.528039 4.881540 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481078 6.442484 0.000000 9 N 9.225323 11.340945 7.628539 0.000000 10 C 1.319571 1.359510 5.769023 10.034282 0.000000 11 C 2.201634 1.320710 5.661410 11.375718 2.088905 12 C 2.435627 3.602626 3.348299 10.005556 3.475080 13 C 3.281256 4.363714 2.969710 10.016208 4.256174 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853222 3.164371 10.350663 6.722714 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098372 8.074282 2.308077 7.753210 7.415455 18 C 5.303471 7.402554 1.381215 6.860018 6.611381 19 C 8.298997 10.466047 6.487998 1.157935 9.189745 20 C 5.692439 7.917684 2.466479 5.385868 6.926892 21 C 6.610005 8.854418 3.731792 4.830899 7.808909 22 C 7.331595 9.585832 4.877074 3.508269 8.429493 23 C 7.242174 9.464717 5.082445 2.596090 8.247749 24 C 6.414587 8.593456 4.250726 3.508515 7.415232 25 C 5.583787 7.777420 2.869307 4.832063 6.710156 26 C 3.967588 4.256076 4.434071 11.371723 4.565322 27 C 4.310273 4.309771 5.216405 11.584448 4.639181 28 C 5.374063 4.839001 6.564867 12.913089 5.452577 29 C 6.066467 5.297372 7.223492 13.976977 6.131347 30 C 5.828441 5.249864 6.683814 13.809037 6.074945 31 C 4.846292 4.746972 5.348139 12.568735 5.339814 32 H 2.099642 2.152052 6.401887 9.771635 1.080743 33 H 3.229944 2.150831 6.134024 12.303697 3.150048 34 H 3.215919 4.977424 1.977853 8.181078 4.339048 35 H 5.108565 6.101120 3.321217 10.943591 6.142780 36 H 6.974731 8.973158 3.350915 7.706358 8.280826 37 H 6.980372 9.174022 4.069000 5.637113 8.203852 38 H 8.165856 10.403352 5.836393 3.487674 9.236052 39 H 6.666070 8.739870 4.893266 3.488173 7.545986 40 H 5.160560 7.247186 2.520736 5.647836 6.257423 41 H 4.110042 4.392322 4.984848 10.808162 4.448946 42 H 7.002941 6.004034 8.298576 14.987226 6.939118 43 H 6.625231 5.927511 7.431458 14.701560 6.848195 44 H 3.264339 3.970948 4.034994 10.905915 4.128838 45 H 2.521806 4.196689 2.733852 9.136867 3.756414 46 H 5.583597 6.871994 2.968308 9.612870 6.585092 47 H 6.623977 7.853687 3.464486 10.531318 7.699994 48 H 6.029572 6.830817 4.169377 11.308685 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518774 1.506667 2.483359 17 C 7.216324 4.762553 4.810557 3.914175 4.677910 18 C 6.681230 4.355771 4.268530 3.669722 4.344234 19 C 10.415498 8.933360 8.936732 8.922448 9.254768 20 C 7.408748 5.334216 5.287057 4.936520 5.475379 21 C 8.397890 6.367195 6.524126 6.143333 6.765164 22 C 9.284915 7.447078 7.593972 7.342798 7.879500 23 C 9.286144 7.636801 7.628244 7.536890 7.918276 24 C 8.403511 6.804591 6.607668 6.599924 6.859342 25 C 7.418958 5.607449 5.350693 5.237018 5.548703 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593372 3.568862 2.536984 3.623738 3.675332 28 C 4.221542 4.698874 3.806982 4.768852 4.683666 29 C 4.521236 5.054501 4.348131 5.121317 5.137272 30 C 4.213673 4.367949 3.843129 4.414485 4.679720 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538034 4.810386 5.840133 34 H 4.350118 2.645669 1.931017 2.509189 3.071335 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138756 5.719086 5.868505 4.950108 5.679100 37 H 8.633190 6.514454 6.807178 6.304191 7.042457 38 H 10.123797 8.306773 8.554072 8.274225 8.860567 39 H 8.658523 7.269074 6.956821 7.080161 7.202005 40 H 6.865656 5.127003 4.638788 4.612711 4.771568 41 H 3.907222 3.820871 2.739721 3.875050 3.818978 42 H 5.344875 6.099527 5.431068 6.173096 6.106332 43 H 4.866550 5.044453 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319310 6.777349 27 C 4.886683 7.252463 6.585221 10.595948 7.417492 28 C 6.136733 8.537698 7.935275 11.943187 8.798843 29 C 6.574811 8.974352 8.560526 12.967555 9.573614 30 C 5.854530 8.179449 7.946959 12.750073 9.092423 31 C 4.506643 6.814086 6.585689 11.490382 7.752084 32 H 6.803344 8.041406 7.146010 9.020382 7.254922 33 H 5.688016 7.593434 7.199362 11.312031 8.078411 34 H 2.488811 4.244435 3.228607 7.126990 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924846 7.180330 6.336996 9.863352 6.983875 42 H 7.639942 10.041094 9.638631 13.992611 10.647016 43 H 6.488369 8.720212 8.631103 13.624534 9.850647 44 H 3.342808 5.069545 4.941394 9.816874 6.063091 45 H 2.571803 3.923436 3.505989 8.053151 4.429678 46 H 2.756897 4.791142 4.174001 8.553699 5.068463 47 H 2.695053 4.494730 4.395786 9.426817 5.581141 48 H 3.437681 5.711745 5.399111 10.229149 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086513 9.048287 7.955108 6.740179 27 C 8.738877 9.656880 9.422246 8.215531 7.123205 28 C 10.120789 11.042759 10.790441 9.565370 8.493533 29 C 10.854715 11.875763 11.752167 10.585385 9.433408 30 C 10.305482 11.423930 11.461636 10.391004 9.153367 31 C 8.942551 10.082160 10.175555 9.153895 7.886949 32 H 8.055109 8.510763 8.220221 7.432503 6.915443 33 H 9.090209 10.064952 10.129838 9.235384 8.168681 34 H 5.154726 6.041338 5.872643 4.756463 3.573452 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924834 4.245393 5.261212 5.280068 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761529 7.499742 6.508675 42 H 11.934007 12.945453 12.795728 11.609570 10.477825 43 H 11.013546 12.184051 12.307450 11.285937 10.016278 44 H 7.009728 8.170518 8.489867 7.732976 6.498097 45 H 5.365026 6.456336 6.741793 6.029331 4.846850 46 H 6.425255 7.410914 7.280188 6.125132 4.893748 47 H 6.780483 7.934146 8.075834 7.110691 5.798441 48 H 7.825596 8.926425 8.915799 7.805231 6.523419 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462895 6.244195 7.014378 7.069421 33 H 3.045277 3.540231 3.908252 3.884758 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066062 36 H 7.287355 8.326456 9.605251 10.008534 9.167159 37 H 8.326589 9.166110 10.530095 11.147943 10.474989 38 H 10.060466 10.675847 12.061967 12.863585 12.365142 39 H 8.191652 8.269833 9.571519 10.685953 10.631863 40 H 5.930661 6.197877 7.548664 8.540466 8.353501 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688345 6.113845 5.417630 46 H 3.347399 3.694105 4.800146 5.516440 5.289833 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967829 4.926361 0.000000 35 H 2.796748 7.125200 4.719858 3.514823 0.000000 36 H 7.805882 8.862609 8.517772 5.285141 5.201968 37 H 9.093476 8.520066 9.255178 5.683765 6.805543 38 H 11.009754 9.279363 10.905210 7.065392 8.938872 39 H 9.467436 7.467853 9.521408 5.037092 8.088459 40 H 7.143383 6.521194 7.581844 2.782690 5.628297 41 H 3.371846 5.124632 4.129529 3.185817 4.516368 42 H 3.388286 7.772680 4.646773 6.937084 6.028552 43 H 2.134559 7.862615 3.941954 6.556737 4.534208 44 H 2.799891 5.165123 2.693943 3.631328 2.579788 45 H 4.099204 4.604732 3.798467 2.526327 3.094645 46 H 4.288395 7.320204 6.177633 2.623576 3.062939 47 H 4.441999 8.546111 6.759280 3.893375 2.514761 48 H 3.111583 7.776573 5.647249 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866399 10.171775 7.449324 5.535829 42 H 11.070746 12.231027 13.937620 11.671123 9.565555 43 H 9.656041 11.097359 13.092052 11.581043 9.260707 44 H 5.955539 7.009239 8.973132 8.261372 6.070398 45 H 4.829128 5.474902 7.277789 6.601054 4.538393 46 H 5.804351 6.860893 8.438113 6.353261 4.009154 47 H 5.388518 6.968768 8.867408 7.527458 5.133014 48 H 6.710712 8.105401 9.918123 8.070718 5.680597 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169271 6.066825 1.778052 0.000000 46 H 3.522592 6.479427 6.126629 4.755405 4.377773 47 H 4.895918 6.910539 6.020040 4.915170 4.848636 48 H 3.518307 5.183453 4.621831 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903011733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2370. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2415 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2835 2388. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000002934 -0.000001213 2 9 -0.000000984 -0.000001310 -0.000000280 3 9 0.000000996 0.000002862 0.000000904 4 8 0.000000428 0.000000865 0.000000215 5 7 -0.000002040 0.000000685 0.000000927 6 7 -0.000002075 0.000001440 0.000001111 7 7 -0.000002847 0.000002144 0.000001715 8 7 0.000000585 -0.000000852 -0.000000527 9 7 0.000001264 0.000001276 0.000000131 10 6 -0.000002595 0.000002223 0.000001608 11 6 -0.000002531 0.000001161 0.000001195 12 6 -0.000001330 -0.000000231 0.000000277 13 6 -0.000000135 -0.000000031 0.000000051 14 6 0.000000553 -0.000001084 -0.000000602 15 6 0.000001819 -0.000000874 -0.000000861 16 6 0.000000479 -0.000001573 -0.000000696 17 6 0.000000155 -0.000002637 -0.000001112 18 6 0.000000459 -0.000001471 -0.000000810 19 6 0.000001221 0.000000732 0.000000087 20 6 0.000000614 -0.000000915 -0.000000524 21 6 0.000000201 -0.000001428 -0.000000640 22 6 0.000000331 -0.000000866 -0.000000462 23 6 0.000000946 0.000000231 -0.000000218 24 6 0.000001376 0.000000765 -0.000000118 25 6 0.000001220 0.000000172 -0.000000267 26 6 0.000000004 0.000000372 0.000000169 27 6 0.000000513 0.000001442 0.000000456 28 6 0.000000532 0.000001831 0.000000573 29 6 0.000000076 0.000001156 0.000000464 30 6 -0.000000432 0.000000088 0.000000165 31 6 -0.000000528 -0.000000232 -0.000000002 32 1 -0.000002790 0.000002920 0.000001975 33 1 -0.000002593 0.000000825 0.000001020 34 1 0.000000491 0.000000543 0.000000093 35 1 0.000000116 -0.000001735 -0.000000750 36 1 0.000000034 -0.000003275 -0.000001356 37 1 -0.000000274 -0.000002263 -0.000000852 38 1 0.000000054 -0.000001282 -0.000000525 39 1 0.000001843 0.000001583 0.000000145 40 1 0.000001528 0.000000585 -0.000000184 41 1 0.000000851 0.000002001 0.000000594 42 1 0.000000114 0.000001479 0.000000581 43 1 -0.000000813 -0.000000467 0.000000038 44 1 -0.000001849 -0.000000904 0.000000134 45 1 -0.000001477 -0.000000574 0.000000173 46 1 0.000002251 -0.000000200 -0.000000705 47 1 0.000002272 -0.000001626 -0.000001298 48 1 0.000001934 -0.000000619 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001240 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 0.000000031 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 27 119 DE= 4.55D-12 DEPred=-3.40D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00213 0.00270 0.00307 0.00419 0.00562 Eigenvalues --- 0.00724 0.00935 0.01025 0.01440 0.01645 Eigenvalues --- 0.01803 0.01818 0.01922 0.02023 0.02102 Eigenvalues --- 0.02148 0.02152 0.02179 0.02197 0.02201 Eigenvalues --- 0.02209 0.02211 0.02223 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02277 0.02325 0.02407 Eigenvalues --- 0.02493 0.02878 0.03157 0.03836 0.04579 Eigenvalues --- 0.04817 0.04915 0.05172 0.05414 0.05584 Eigenvalues --- 0.05660 0.05942 0.06672 0.06849 0.07161 Eigenvalues --- 0.07529 0.08402 0.08652 0.09367 0.12565 Eigenvalues --- 0.14176 0.15397 0.15484 0.15932 0.15974 Eigenvalues --- 0.15977 0.15987 0.15993 0.16000 0.16005 Eigenvalues --- 0.16012 0.16049 0.16167 0.17192 0.17962 Eigenvalues --- 0.19059 0.19790 0.21368 0.21952 0.22004 Eigenvalues --- 0.22492 0.22904 0.23116 0.23583 0.23775 Eigenvalues --- 0.24069 0.24621 0.24721 0.24785 0.24902 Eigenvalues --- 0.25044 0.25230 0.25845 0.26490 0.27196 Eigenvalues --- 0.27708 0.29420 0.30290 0.30399 0.30837 Eigenvalues --- 0.33353 0.33567 0.34374 0.34577 0.34609 Eigenvalues --- 0.34684 0.34713 0.34951 0.35374 0.35463 Eigenvalues --- 0.35492 0.35512 0.35549 0.35550 0.35606 Eigenvalues --- 0.35691 0.36000 0.36145 0.36557 0.36943 Eigenvalues --- 0.38676 0.39695 0.39735 0.42247 0.42547 Eigenvalues --- 0.42937 0.43877 0.45438 0.45824 0.46138 Eigenvalues --- 0.46822 0.46995 0.47161 0.47333 0.47685 Eigenvalues --- 0.48099 0.48895 0.49384 0.50444 0.52357 Eigenvalues --- 0.52698 0.53503 0.54166 0.56185 0.59921 Eigenvalues --- 0.64654 0.67834 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.41802599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12772420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 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-0.00000 -0.00741 D11 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D12 -3.07927 0.00000 0.00000 0.00000 0.00000 -3.07927 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07109 D14 -1.57164 0.00000 0.00000 -0.00001 -0.00001 -1.57165 D15 2.57336 0.00000 0.00000 -0.00001 -0.00001 2.57336 D16 0.52075 0.00000 0.00000 -0.00001 -0.00001 0.52075 D17 1.49334 -0.00000 0.00000 -0.00001 -0.00001 1.49333 D18 -0.64484 0.00000 0.00000 -0.00001 -0.00001 -0.64485 D19 -2.69745 -0.00000 0.00000 -0.00001 -0.00001 -2.69746 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 0.00000 0.00000 0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D30 0.94850 -0.00000 0.00000 -0.00001 -0.00001 0.94849 D31 3.07546 -0.00000 0.00000 -0.00001 -0.00001 3.07545 D32 -1.09210 0.00000 0.00000 -0.00001 -0.00001 -1.09211 D33 3.06905 -0.00000 0.00000 -0.00001 -0.00001 3.06904 D34 -1.08718 -0.00000 0.00000 -0.00000 -0.00000 -1.08718 D35 1.02845 -0.00000 0.00000 -0.00000 -0.00000 1.02844 D36 -1.10900 0.00000 0.00000 -0.00001 -0.00001 -1.10900 D37 1.01797 -0.00000 0.00000 -0.00000 -0.00000 1.01796 D38 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 D39 -1.01008 0.00000 0.00000 -0.00000 -0.00000 -1.01008 D40 1.11298 -0.00000 0.00000 -0.00000 -0.00000 1.11298 D41 -3.10543 0.00000 0.00000 -0.00000 -0.00000 -3.10543 D42 -3.12566 0.00000 0.00000 -0.00000 -0.00000 -3.12566 D43 -1.00260 -0.00000 0.00000 -0.00000 -0.00000 -1.00260 D44 1.06218 0.00000 0.00000 -0.00000 -0.00000 1.06218 D45 1.05311 -0.00000 0.00000 -0.00000 -0.00000 1.05311 D46 -3.10701 -0.00000 0.00000 -0.00000 -0.00000 -3.10702 D47 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0.00000 0.00000 0.00002 0.00002 -1.79300 D66 1.32619 0.00000 0.00000 0.00002 0.00002 1.32620 D67 0.28799 0.00000 0.00000 0.00002 0.00002 0.28801 D68 -2.87598 0.00000 0.00000 0.00001 0.00001 -2.87597 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D71 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D72 -0.02256 -0.00000 0.00000 0.00000 0.00000 -0.02256 D73 2.86168 0.00000 0.00000 0.00002 0.00002 2.86170 D74 -0.28106 0.00000 0.00000 0.00002 0.00002 -0.28104 D75 -0.29456 0.00000 0.00000 0.00002 0.00002 -0.29454 D76 2.84588 0.00000 0.00000 0.00002 0.00002 2.84590 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12913 D78 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D79 -0.01132 -0.00000 0.00000 0.00000 0.00000 -0.01132 D80 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D81 -3.13256 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D82 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D83 0.00790 -0.00000 0.00000 -0.00000 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D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.429978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947814 6.665228 2 9 0 -2.011084 10.803300 2.889620 3 9 0 2.350922 9.528671 -0.056996 4 8 0 1.107008 8.410698 4.442770 5 7 0 1.134002 11.171116 5.057323 6 7 0 2.182988 10.901958 5.860204 7 7 0 2.700915 12.556611 4.412177 8 7 0 -0.483140 7.355961 6.490742 9 7 0 3.712772 4.224500 12.038975 10 6 0 3.095354 11.756916 5.438420 11 6 0 1.461362 12.153695 4.199000 12 6 0 -0.086777 10.393098 5.138054 13 6 0 -0.044957 9.172883 4.182940 14 6 0 -1.330290 8.308148 4.366305 15 6 0 -1.303748 7.079570 3.447141 16 6 0 -1.463345 7.861026 5.798933 17 6 0 -2.194674 7.256126 8.036025 18 6 0 -0.876023 7.013158 7.769759 19 6 0 2.938094 4.697848 11.320205 20 6 0 0.107444 6.424297 8.696808 21 6 0 -0.143029 6.371681 10.074289 22 6 0 0.779576 5.803380 10.938315 23 6 0 1.975748 5.285407 10.427482 24 6 0 2.242396 5.340034 9.055143 25 6 0 1.310148 5.907426 8.199184 26 6 0 0.061339 9.664371 2.744311 27 6 0 1.175564 9.352821 1.966131 28 6 0 1.266256 9.841957 0.672076 29 6 0 0.287210 10.640514 0.103483 30 6 0 -0.829294 10.957355 0.870823 31 6 0 -0.919826 10.467443 2.162859 32 1 0 4.075963 11.809854 5.889649 33 1 0 0.773240 12.537875 3.458346 34 1 0 0.973103 7.974695 5.303977 35 1 0 -2.195476 8.928518 4.118939 36 1 0 -2.751176 7.051707 8.938613 37 1 0 -1.057137 6.792134 10.479404 38 1 0 0.584339 5.765782 12.003938 39 1 0 3.171369 4.937315 8.667606 40 1 0 1.505786 5.947210 7.133923 41 1 0 1.965743 8.735897 2.374018 42 1 0 0.400652 11.001989 -0.911401 43 1 0 -1.628458 11.578208 0.483460 44 1 0 -0.935161 11.038193 4.903917 45 1 0 -0.171145 10.053148 6.171763 46 1 0 -0.415905 6.478996 3.655724 47 1 0 -2.191691 6.465510 3.611389 48 1 0 -1.283288 7.386198 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828583 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226029 4.800530 0.000000 5 N 5.455335 3.837419 5.507702 2.828128 0.000000 6 N 5.988031 5.140462 6.076790 3.061573 1.348124 7 N 7.641825 5.253114 5.409660 4.441854 2.188842 8 N 2.555499 5.214100 7.458247 2.799148 4.384660 9 N 9.343796 12.639376 13.277853 9.056301 10.180815 10 C 7.260738 5.786317 5.976525 4.017712 2.082138 11 C 6.583840 3.949168 5.078934 3.767627 1.345119 12 C 4.072406 2.987755 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723323 3.831099 5.624384 2.928298 5.027530 16 C 1.734084 4.173859 7.184816 2.957707 4.272340 17 C 1.716941 6.253130 9.556354 5.014541 5.939688 18 C 2.539520 6.282459 8.831709 4.117570 5.355943 19 C 8.188671 11.525870 12.374261 8.027281 9.185948 20 C 3.984498 7.575438 9.555073 4.800183 6.068934 21 C 4.696625 8.645712 10.900886 6.118348 7.059414 22 C 6.071652 9.877676 11.715110 7.006955 7.970212 23 C 6.755330 10.156837 11.316817 6.807271 8.011786 24 C 6.293540 9.271086 10.029334 5.656152 7.156299 25 C 4.977574 7.949316 9.075304 4.518659 6.132597 26 C 5.240892 2.369222 3.620487 2.355819 2.961572 27 C 6.417437 3.620973 2.346366 2.650667 3.586557 28 C 7.575783 4.072179 1.343947 4.036335 4.584163 29 C 7.801998 3.615414 2.349650 4.947076 5.053625 30 C 6.869155 2.344334 3.607736 4.795158 4.628932 31 C 5.549281 1.353449 4.062862 3.679164 3.618188 32 H 8.066243 6.860427 6.598647 4.739453 3.123442 33 H 6.731452 3.329363 4.888969 4.256064 2.134223 34 H 4.164955 4.768175 5.749196 0.974528 3.209959 35 H 2.834520 2.249451 6.202286 3.358483 4.122527 36 H 2.452788 7.156290 10.634272 6.078243 6.865023 37 H 4.417687 8.637377 11.406981 6.613941 7.305856 38 H 6.771034 10.732362 12.757205 8.027454 8.819026 39 H 7.120636 9.728963 9.893047 5.845957 7.486340 40 H 4.918576 7.346026 8.077775 3.670164 5.633798 41 H 6.582426 4.511668 2.585862 2.263386 3.717824 42 H 8.834457 4.505964 2.589252 5.990065 6.015985 43 H 7.292125 2.556657 4.508675 5.761253 5.358837 44 H 4.094497 2.295686 6.139027 3.359589 2.079095 45 H 3.531366 3.836739 6.740426 2.705685 2.048228 46 H 4.207419 4.672378 5.544379 2.582669 5.136407 47 H 3.481108 4.401135 6.593584 3.918720 5.940849 48 H 4.619298 3.528032 4.881540 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481061 6.442469 0.000000 9 N 9.225285 11.340899 7.628540 0.000000 10 C 1.319571 1.359510 5.769004 10.034233 0.000000 11 C 2.201634 1.320710 5.661398 11.375684 2.088905 12 C 2.435626 3.602626 3.348293 10.005542 3.475080 13 C 3.281258 4.363711 2.969707 10.016202 4.256173 14 C 4.615486 5.856804 2.477409 10.048808 5.712246 15 C 5.708840 6.853219 3.164379 10.350677 6.722713 16 C 4.748344 6.427494 1.301726 8.885642 6.007468 17 C 6.098378 8.074293 2.308076 7.753211 7.415462 18 C 5.303462 7.402548 1.381215 6.860019 6.611371 19 C 8.298962 10.466005 6.487999 1.157935 9.189700 20 C 5.692420 7.917666 2.466479 5.385868 6.926870 21 C 6.610013 8.854428 3.731795 4.830899 7.808916 22 C 7.331594 9.585831 4.877076 3.508269 8.429489 23 C 7.242142 9.464681 5.082446 2.596090 8.247709 24 C 6.414527 8.593390 4.250725 3.508515 7.415160 25 C 5.583728 7.777359 2.869305 4.832063 6.710091 26 C 3.967595 4.256077 4.434068 11.371717 4.565328 27 C 4.310283 4.309769 5.216402 11.584442 4.639187 28 C 5.374075 4.839003 6.564864 12.913081 5.452587 29 C 6.066479 5.297380 7.223490 13.976970 6.131360 30 C 5.828451 5.249875 6.683812 13.809030 6.074957 31 C 4.846300 4.746980 5.348138 12.568730 5.339823 32 H 2.099642 2.152052 6.401867 9.771577 1.080743 33 H 3.229944 2.150831 6.134015 12.303668 3.150048 34 H 3.215911 4.977409 1.977849 8.181073 4.339035 35 H 5.108563 6.101122 3.321216 10.943590 6.142780 36 H 6.974741 8.973176 3.350915 7.706360 8.280837 37 H 6.980406 9.174061 4.069004 5.637113 8.203887 38 H 8.165870 10.403369 5.836395 3.487675 9.236066 39 H 6.665985 8.739776 4.893264 3.488173 7.545885 40 H 5.160474 7.247098 2.520732 5.647836 6.257328 41 H 4.110050 4.392315 4.984844 10.808155 4.448948 42 H 7.002954 6.004044 8.298574 14.987219 6.939132 43 H 6.625241 5.927525 7.431457 14.701554 6.848209 44 H 3.264338 3.970950 4.034993 10.905904 4.128838 45 H 2.521804 4.196690 2.733844 9.136855 3.756413 46 H 5.583598 6.871986 2.968319 9.612889 6.585088 47 H 6.623976 7.853685 3.464494 10.531335 7.699991 48 H 6.029577 6.830816 4.169384 11.308700 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956871 2.518775 1.506668 2.483359 17 C 7.216339 4.762568 4.810562 3.914174 4.677903 18 C 6.681228 4.355774 4.268531 3.669722 4.344236 19 C 10.415467 8.933348 8.936727 8.922450 9.254781 20 C 7.408736 5.334213 5.287055 4.936521 5.475386 21 C 8.397903 6.367210 6.524135 6.143336 6.765165 22 C 9.284918 7.447087 7.593978 7.342801 7.879504 23 C 9.286117 7.636790 7.628239 7.536892 7.918288 24 C 8.403458 6.804563 6.607652 6.599923 6.859359 25 C 7.418909 5.607420 5.350676 5.237017 5.548719 26 C 3.205140 2.506589 1.523979 2.531173 3.006432 27 C 3.593366 3.568862 2.536984 3.623738 3.675330 28 C 4.221539 4.698875 3.806982 4.768852 4.683663 29 C 4.521239 5.054502 4.348131 5.121317 5.137268 30 C 4.213680 4.367950 3.843130 4.414486 4.679716 31 C 3.558001 3.090515 2.553822 3.112267 3.643413 32 H 3.132516 4.460998 5.181549 6.618920 7.568535 33 H 1.081515 2.856767 3.538029 4.810386 5.840128 34 H 4.350105 2.645666 1.931016 2.509191 3.071341 35 H 4.876540 2.762282 2.165304 1.092975 2.159884 36 H 8.138777 5.719104 5.868512 4.950107 5.679092 37 H 8.633229 6.514488 6.807197 6.304197 7.042454 38 H 10.123816 8.306792 8.554084 8.274229 8.860569 39 H 8.658447 7.269031 6.956797 7.080159 7.202027 40 H 6.865581 5.126955 4.638757 4.612707 4.771591 41 H 3.907212 3.820871 2.739721 3.875049 3.818977 42 H 5.344879 6.099528 5.431068 6.173096 6.106328 43 H 4.866560 5.044454 4.688200 5.085143 5.396905 44 H 2.735795 1.091202 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001791 4.198312 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319304 6.777347 27 C 4.886682 7.252465 6.585220 10.595942 7.417489 28 C 6.136732 8.537700 7.935274 11.943181 8.798840 29 C 6.574812 8.974356 8.560526 12.967549 9.573612 30 C 5.854532 8.179455 7.946961 12.750068 9.092422 31 C 4.506646 6.814093 6.585691 11.490377 7.752083 32 H 6.803338 8.041409 7.145997 9.020328 7.254895 33 H 5.688020 7.593453 7.199364 11.312004 8.078403 34 H 2.488811 4.244437 3.228607 7.126986 3.829413 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734845 2.724670 4.588557 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685804 4.597540 2.150717 41 H 4.924844 7.180329 6.336993 9.863345 6.983870 42 H 7.639942 10.041098 9.638631 13.992605 10.647014 43 H 6.488371 8.720220 8.631106 13.624529 9.850647 44 H 3.342817 5.069567 4.941402 9.816865 6.063092 45 H 2.571805 3.923452 3.505992 8.053140 4.429675 46 H 2.756898 4.791137 4.174006 8.553717 5.068473 47 H 2.695051 4.494717 4.395787 9.426832 5.581148 48 H 3.437681 5.711739 5.399113 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038168 9.086519 9.048283 7.955093 6.740163 27 C 8.738884 9.656885 9.422241 8.215514 7.123188 28 C 10.120796 11.042764 10.790435 9.565353 8.493517 29 C 10.854723 11.875769 11.752162 10.585370 9.433393 30 C 10.305491 11.423936 11.461632 10.390989 9.153353 31 C 8.942561 10.082166 10.175551 9.153881 7.886936 32 H 8.055112 8.510754 8.220173 7.432421 6.915370 33 H 9.090225 10.064959 10.129816 9.235337 8.168639 34 H 5.154734 6.041344 5.872638 4.756447 3.573433 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924830 4.245391 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129832 8.761523 7.499724 6.508657 42 H 11.934015 12.945458 12.795722 11.609554 10.477810 43 H 11.013556 12.184058 12.307446 11.285923 10.016265 44 H 7.009747 8.170530 8.489860 7.732952 6.498074 45 H 5.365044 6.456347 6.741784 6.029303 4.846821 46 H 6.425259 7.410922 7.280204 6.125155 4.893770 47 H 6.780479 7.934147 8.075848 7.110715 5.798465 48 H 7.825598 8.926431 8.915811 7.805248 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532943 5.462904 6.244209 7.014394 7.069436 33 H 3.045271 3.540217 3.908240 3.884753 3.429495 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743045 4.022253 4.969791 5.021807 4.066065 36 H 7.287361 8.326458 9.605253 10.008539 9.167167 37 H 8.326608 9.166127 10.530112 11.147961 10.475009 38 H 10.060478 10.675858 12.061978 12.863597 12.365154 39 H 8.191628 8.269806 9.571493 10.685928 10.631840 40 H 5.930633 6.197847 7.548636 8.540440 8.353477 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035293 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347394 3.694099 4.800138 5.516432 5.289826 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178191 3.938665 4.280921 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375652 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967817 4.926348 0.000000 35 H 2.796751 7.125199 4.719864 3.514823 0.000000 36 H 7.805890 8.862617 8.517797 5.285143 5.201969 37 H 9.093495 8.520098 9.255218 5.683781 6.805547 38 H 11.009766 9.279373 10.905231 7.065402 8.938875 39 H 9.467414 7.467739 9.521340 5.037068 8.088455 40 H 7.143359 6.521091 7.581778 2.782652 5.628292 41 H 3.371846 5.124637 4.129512 3.185816 4.516369 42 H 3.388286 7.772698 4.646768 6.937083 6.028555 43 H 2.134559 7.862630 3.941961 6.556737 4.534211 44 H 2.799890 5.165123 2.693948 3.631327 2.579789 45 H 4.099204 4.604730 3.798469 2.526326 3.094639 46 H 4.288390 7.320201 6.177624 2.623584 3.062939 47 H 4.441998 8.546108 6.759279 3.893380 2.514762 48 H 3.111578 7.776577 5.647243 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304601 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866414 10.171785 7.449296 5.535796 42 H 11.070750 12.231045 13.937631 11.671097 9.565529 43 H 9.656051 11.097378 13.092065 11.581021 9.260685 44 H 5.955565 7.009276 8.973154 8.261335 6.070359 45 H 4.829147 5.474939 7.277810 6.601013 4.538345 46 H 5.804344 6.860892 8.438118 6.353289 4.009185 47 H 5.388502 6.968753 8.867403 7.527491 5.133051 48 H 6.710703 8.105400 9.918126 8.070739 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966877 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522587 6.479418 6.126622 4.755406 4.377776 47 H 4.895917 6.910537 6.020038 4.915173 4.848635 48 H 3.518310 5.183448 4.621824 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904974260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000003 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3451 125. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2835 2388. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 -0.000002949 -0.000001262 2 9 -0.000000970 -0.000001320 -0.000000222 3 9 0.000001045 0.000002863 0.000000869 4 8 0.000000466 0.000000795 0.000000297 5 7 -0.000002025 0.000000882 0.000000797 6 7 -0.000001913 0.000001228 0.000001108 7 7 -0.000002984 0.000002031 0.000001589 8 7 0.000000576 -0.000000941 -0.000000494 9 7 0.000001274 0.000001250 0.000000148 10 6 -0.000002648 0.000002372 0.000001776 11 6 -0.000002524 0.000001239 0.000001212 12 6 -0.000001445 -0.000000400 0.000000245 13 6 -0.000000108 0.000000044 0.000000015 14 6 0.000000619 -0.000001060 -0.000000580 15 6 0.000001824 -0.000000870 -0.000000849 16 6 0.000000333 -0.000001494 -0.000000776 17 6 0.000000181 -0.000002609 -0.000001102 18 6 0.000000468 -0.000001511 -0.000000702 19 6 0.000001155 0.000000795 0.000000006 20 6 0.000000621 -0.000000903 -0.000000546 21 6 0.000000225 -0.000001414 -0.000000683 22 6 0.000000423 -0.000000867 -0.000000481 23 6 0.000000930 0.000000217 -0.000000163 24 6 0.000001337 0.000000729 -0.000000087 25 6 0.000001186 0.000000164 -0.000000242 26 6 -0.000000059 0.000000418 0.000000128 27 6 0.000000520 0.000001454 0.000000447 28 6 0.000000452 0.000001829 0.000000663 29 6 0.000000097 0.000001179 0.000000417 30 6 -0.000000419 0.000000075 0.000000160 31 6 -0.000000460 -0.000000304 0.000000031 32 1 -0.000002783 0.000002922 0.000001975 33 1 -0.000002528 0.000000793 0.000001081 34 1 0.000000496 0.000000563 0.000000067 35 1 0.000000101 -0.000001726 -0.000000756 36 1 0.000000047 -0.000003269 -0.000001340 37 1 -0.000000268 -0.000002221 -0.000000842 38 1 0.000000065 -0.000001254 -0.000000537 39 1 0.000001830 0.000001554 0.000000139 40 1 0.000001519 0.000000559 -0.000000196 41 1 0.000000835 0.000002027 0.000000579 42 1 0.000000108 0.000001478 0.000000586 43 1 -0.000000825 -0.000000469 0.000000035 44 1 -0.000001870 -0.000000881 0.000000106 45 1 -0.000001467 -0.000000551 0.000000188 46 1 0.000002243 -0.000000191 -0.000000712 47 1 0.000002268 -0.000001628 -0.000001301 48 1 0.000001938 -0.000000630 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000035 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 27 120 DE= 2.18D-11 DEPred=-9.43D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00264 0.00270 0.00387 0.00569 Eigenvalues --- 0.00725 0.00938 0.01046 0.01442 0.01645 Eigenvalues --- 0.01802 0.01820 0.01922 0.02024 0.02102 Eigenvalues --- 0.02148 0.02153 0.02180 0.02197 0.02201 Eigenvalues --- 0.02209 0.02211 0.02223 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02277 0.02326 0.02406 Eigenvalues --- 0.02493 0.02872 0.03157 0.03847 0.04581 Eigenvalues --- 0.04832 0.04921 0.05178 0.05414 0.05582 Eigenvalues --- 0.05661 0.05944 0.06676 0.06930 0.07237 Eigenvalues --- 0.07517 0.08403 0.08652 0.09378 0.12566 Eigenvalues --- 0.14165 0.15397 0.15521 0.15933 0.15974 Eigenvalues --- 0.15977 0.15987 0.15994 0.16000 0.16005 Eigenvalues --- 0.16013 0.16050 0.16167 0.17184 0.17962 Eigenvalues --- 0.19060 0.19827 0.21407 0.21958 0.22001 Eigenvalues --- 0.22444 0.22909 0.23111 0.23592 0.23778 Eigenvalues --- 0.24069 0.24618 0.24723 0.24791 0.24903 Eigenvalues --- 0.25044 0.25224 0.25846 0.26536 0.27195 Eigenvalues --- 0.27743 0.29428 0.30296 0.30414 0.30904 Eigenvalues --- 0.33354 0.33679 0.34413 0.34577 0.34636 Eigenvalues --- 0.34684 0.34717 0.34951 0.35374 0.35474 Eigenvalues --- 0.35494 0.35513 0.35550 0.35558 0.35606 Eigenvalues --- 0.35697 0.36001 0.36217 0.36563 0.36979 Eigenvalues --- 0.38675 0.39730 0.39738 0.42252 0.42546 Eigenvalues --- 0.42937 0.43886 0.45435 0.45823 0.46135 Eigenvalues --- 0.46881 0.46996 0.47201 0.47363 0.47687 Eigenvalues --- 0.48098 0.48938 0.49502 0.50677 0.52310 Eigenvalues --- 0.52699 0.53505 0.54164 0.56186 0.59918 Eigenvalues --- 0.64686 0.67926 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.51611050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14586314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D6 -0.88182 0.00000 0.00000 0.00000 0.00000 -0.88181 D7 -2.98004 -0.00000 0.00000 0.00000 0.00000 -2.98004 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 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0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.192291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947830 6.665230 2 9 0 -2.011082 10.803291 2.889622 3 9 0 2.350932 9.528686 -0.056992 4 8 0 1.107018 8.410700 4.442773 5 7 0 1.133990 11.171126 5.057320 6 7 0 2.182990 10.901971 5.860186 7 7 0 2.700878 12.556649 4.412172 8 7 0 -0.483137 7.355949 6.490739 9 7 0 3.712756 4.224470 12.038975 10 6 0 3.095339 11.756948 5.438401 11 6 0 1.461328 12.153719 4.199005 12 6 0 -0.086779 10.393093 5.138056 13 6 0 -0.044950 9.172880 4.182941 14 6 0 -1.330280 8.308140 4.366302 15 6 0 -1.303728 7.079558 3.447142 16 6 0 -1.463339 7.861021 5.798931 17 6 0 -2.194667 7.256142 8.036029 18 6 0 -0.876019 7.013158 7.769760 19 6 0 2.938082 4.697824 11.320206 20 6 0 0.107444 6.424292 8.696809 21 6 0 -0.143009 6.371721 10.074295 22 6 0 0.779592 5.803413 10.938321 23 6 0 1.975739 5.285389 10.427483 24 6 0 2.242367 5.339972 9.055138 25 6 0 1.310124 5.907370 8.199179 26 6 0 0.061345 9.664370 2.744312 27 6 0 1.175572 9.352827 1.966133 28 6 0 1.266264 9.841966 0.672079 29 6 0 0.287216 10.640520 0.103487 30 6 0 -0.829291 10.957354 0.870826 31 6 0 -0.919823 10.467439 2.162861 32 1 0 4.075953 11.809892 5.889620 33 1 0 0.773193 12.537899 3.458363 34 1 0 0.973111 7.974692 5.303977 35 1 0 -2.195468 8.928504 4.118930 36 1 0 -2.751168 7.051733 8.938620 37 1 0 -1.057097 6.792215 10.479413 38 1 0 0.584371 5.765851 12.003948 39 1 0 3.171322 4.937213 8.667597 40 1 0 1.505745 5.947120 7.133914 41 1 0 1.965754 8.735905 2.374020 42 1 0 0.400657 11.001997 -0.911396 43 1 0 -1.628457 11.578204 0.483463 44 1 0 -0.935171 11.038179 4.903922 45 1 0 -0.171140 10.053141 6.171765 46 1 0 -0.415884 6.478989 3.655732 47 1 0 -2.191670 6.465496 3.611386 48 1 0 -1.283261 7.386184 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828567 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800532 0.000000 5 N 5.455317 3.837407 5.507699 2.828135 0.000000 6 N 5.988025 5.140450 6.076768 3.061569 1.348124 7 N 7.641806 5.253093 5.409662 4.441871 2.188842 8 N 2.555499 5.214099 7.458252 2.799153 4.384674 9 N 9.343795 12.639378 13.277865 9.056306 10.180843 10 C 7.260728 5.786300 5.976508 4.017719 2.082139 11 C 6.583815 3.949148 5.078947 3.767645 1.345119 12 C 4.072385 2.987751 5.803289 2.416289 1.449873 13 C 4.022142 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882737 2.440653 3.840160 15 C 3.723335 3.831105 5.624387 2.928296 5.027531 16 C 1.734083 4.173854 7.184818 2.957709 4.272341 17 C 1.716941 6.253117 9.556356 5.014541 5.939677 18 C 2.539520 6.282453 8.831712 4.117572 5.355946 19 C 8.188670 11.525870 12.374272 8.027286 9.185974 20 C 3.984497 7.575434 9.555079 4.800186 6.068946 21 C 4.696626 8.645695 10.900879 6.118336 7.059395 22 C 6.071652 9.877662 11.715105 7.006946 7.970202 23 C 6.755329 10.156837 11.316827 6.807275 8.011810 24 C 6.293537 9.271098 10.029358 5.656173 7.156354 25 C 4.977571 7.949330 9.075328 4.518683 6.132652 26 C 5.240885 2.369221 3.620487 2.355820 2.961568 27 C 6.417433 3.620973 2.346366 2.650669 3.586555 28 C 7.575779 4.072179 1.343947 4.036337 4.584158 29 C 7.801991 3.615414 2.349650 4.947078 5.053616 30 C 6.869144 2.344334 3.607736 4.795159 4.628921 31 C 5.549270 1.353449 4.062862 3.679165 3.618178 32 H 8.066239 6.860410 6.598620 4.739456 3.123442 33 H 6.731419 3.329342 4.889003 4.256087 2.134223 34 H 4.164954 4.768174 5.749198 0.974528 3.209971 35 H 2.834519 2.249449 6.202282 3.358483 4.122526 36 H 2.452789 7.156276 10.634273 6.078242 6.865008 37 H 4.417689 8.637346 11.406962 6.613917 7.305807 38 H 6.771035 10.732340 12.757192 8.027437 8.818998 39 H 7.120633 9.728986 9.893085 5.845990 7.486421 40 H 4.918571 7.346052 8.077814 3.670211 5.633887 41 H 6.582426 4.511668 2.585862 2.263388 3.717826 42 H 8.834450 4.505964 2.589252 5.990067 6.015975 43 H 7.292113 2.556656 4.508675 5.761253 5.358824 44 H 4.094463 2.295683 6.139032 3.359589 2.079094 45 H 3.531349 3.836740 6.740424 2.705682 2.048229 46 H 4.207429 4.672384 5.544389 2.582668 5.136410 47 H 3.481128 4.401139 6.593585 3.918719 5.940849 48 H 4.619309 3.528043 4.881539 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481083 6.442489 0.000000 9 N 9.225326 11.340953 7.628539 0.000000 10 C 1.319571 1.359510 5.769029 10.034291 0.000000 11 C 2.201634 1.320710 5.661412 11.375722 2.088905 12 C 2.435627 3.602626 3.348297 10.005552 3.475080 13 C 3.281254 4.363715 2.969710 10.016207 4.256172 14 C 4.615487 5.856805 2.477408 10.048805 5.712248 15 C 5.708837 6.853223 3.164371 10.350664 6.722713 16 C 4.748352 6.427497 1.301726 8.885641 6.007476 17 C 6.098380 8.074285 2.308077 7.753210 7.415463 18 C 5.303478 7.402559 1.381215 6.860018 6.611388 19 C 8.299001 10.466056 6.487998 1.157935 9.189754 20 C 5.692445 7.917690 2.466478 5.385867 6.926901 21 C 6.610004 8.854415 3.731791 4.830899 7.808910 22 C 7.331595 9.585831 4.877073 3.508269 8.429494 23 C 7.242179 9.464725 5.082445 2.596090 8.247758 24 C 6.414599 8.593474 4.250727 3.508515 7.415249 25 C 5.583800 7.777437 2.869309 4.832063 6.710175 26 C 3.967581 4.256074 4.434071 11.371723 4.565316 27 C 4.310265 4.309772 5.216406 11.584450 4.639175 28 C 5.374054 4.839000 6.564868 12.913091 5.452568 29 C 6.066457 5.297366 7.223492 13.976978 6.131336 30 C 5.828432 5.249854 6.683814 13.809036 6.074934 31 C 4.846284 4.746964 5.348139 12.568734 5.339805 32 H 2.099642 2.152052 6.401895 9.771648 1.080743 33 H 3.229944 2.150831 6.134026 12.303700 3.150047 34 H 3.215920 4.977431 1.977854 8.181077 4.339053 35 H 5.108565 6.101117 3.321217 10.943590 6.142779 36 H 6.974740 8.973162 3.350915 7.706356 8.280834 37 H 6.980366 9.174011 4.068998 5.637113 8.203846 38 H 8.165851 10.403346 5.836391 3.487674 9.236049 39 H 6.666086 8.739895 4.893267 3.488172 7.546009 40 H 5.160581 7.247212 2.520739 5.647836 6.257449 41 H 4.110035 4.392329 4.984849 10.808165 4.448943 42 H 7.002931 6.004027 8.298576 14.987228 6.939106 43 H 6.625222 5.927499 7.431457 14.701558 6.848183 44 H 3.264340 3.970947 4.034989 10.905909 4.128838 45 H 2.521809 4.196690 2.733849 9.136860 3.756416 46 H 5.583595 6.871998 2.968307 9.612871 6.585093 47 H 6.623976 7.853688 3.464486 10.531320 7.699994 48 H 6.029568 6.830817 4.169377 11.308686 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956867 2.518775 1.506667 2.483359 17 C 7.216323 4.762552 4.810557 3.914175 4.677910 18 C 6.681231 4.355769 4.268529 3.669721 4.344234 19 C 10.415502 8.933356 8.936731 8.922448 9.254769 20 C 7.408750 5.334213 5.287056 4.936520 5.475380 21 C 8.397883 6.367185 6.524122 6.143331 6.765165 22 C 9.284909 7.447069 7.593968 7.342796 7.879501 23 C 9.286147 7.636796 7.628242 7.536890 7.918277 24 C 8.403523 6.804593 6.607670 6.599925 6.859342 25 C 7.418971 5.607452 5.350696 5.237019 5.548703 26 C 3.205143 2.506589 1.523980 2.531173 3.006434 27 C 3.593379 3.568863 2.536985 3.623738 3.675332 28 C 4.221547 4.698875 3.806982 4.768852 4.683666 29 C 4.521236 5.054501 4.348131 5.121317 5.137274 30 C 4.213669 4.367948 3.843129 4.414485 4.679721 31 C 3.557991 3.090513 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181547 6.618922 7.568535 33 H 1.081515 2.856766 3.538040 4.810387 5.840138 34 H 4.350125 2.645668 1.931016 2.509189 3.071334 35 H 4.876534 2.762283 2.165304 1.092975 2.159884 36 H 8.138755 5.719085 5.868506 4.950108 5.679101 37 H 8.633176 6.514440 6.807170 6.304188 7.042459 38 H 10.123787 8.306761 8.554066 8.274223 8.860569 39 H 8.658542 7.269079 6.956826 7.080163 7.202004 40 H 6.865678 5.127012 4.638795 4.612713 4.771566 41 H 3.907233 3.820872 2.739721 3.875050 3.818977 42 H 5.344875 6.099527 5.431069 6.173096 6.106333 43 H 4.866543 5.044452 4.688199 5.085142 5.396912 44 H 2.735790 1.091203 2.188983 2.810385 4.234232 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001803 4.198310 2.769944 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758706 10.319309 6.777348 27 C 4.886683 7.252464 6.585222 10.595950 7.417493 28 C 6.136733 8.537698 7.935276 11.943190 8.798844 29 C 6.574811 8.974352 8.560526 12.967556 9.573614 30 C 5.854530 8.179448 7.946959 12.750073 9.092422 31 C 4.506643 6.814085 6.585688 11.490380 7.752083 32 H 6.803349 8.041417 7.146021 9.020395 7.254934 33 H 5.688016 7.593430 7.199361 11.312033 8.078411 34 H 2.488813 4.244437 3.228609 7.126990 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597540 2.150716 41 H 4.924847 7.180331 6.336998 9.863355 6.983877 42 H 7.639942 10.041094 9.638631 13.992613 10.647017 43 H 6.488368 8.720210 8.631102 13.624533 9.850645 44 H 3.342804 5.069540 4.941388 9.816867 6.063084 45 H 2.571804 3.923436 3.505986 8.053144 4.429673 46 H 2.756897 4.791142 4.174001 8.553700 5.068464 47 H 2.695053 4.494730 4.395786 9.426819 5.581142 48 H 3.437681 5.711746 5.399111 10.229150 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086510 9.048287 7.955111 6.740183 27 C 8.738875 9.656878 9.422248 8.215536 7.123211 28 C 10.120786 11.042757 10.790443 9.565375 8.493539 29 C 10.854711 11.875760 11.752168 10.585390 9.433413 30 C 10.305477 11.423926 11.461635 10.391007 9.153370 31 C 8.942546 10.082155 10.175554 9.153897 7.886952 32 H 8.055114 8.510768 8.220234 7.432524 6.915464 33 H 9.090200 10.064945 10.129840 9.235395 8.168693 34 H 5.154724 6.041336 5.872643 4.756466 3.573457 35 H 6.798242 8.069775 8.394588 7.545733 6.169672 36 H 2.924836 4.245394 5.261210 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129828 8.761532 7.499748 6.508682 42 H 11.934004 12.945450 12.795729 11.609575 10.477830 43 H 11.013541 12.184046 12.307448 11.285939 10.016281 44 H 7.009715 8.170506 8.489860 7.732975 6.498097 45 H 5.365015 6.456325 6.741787 6.029330 4.846851 46 H 6.425256 7.410916 7.280189 6.125132 4.893747 47 H 6.780486 7.934149 8.075836 7.110690 5.798439 48 H 7.825596 8.926426 8.915800 7.805231 6.523418 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532929 5.462886 6.244183 7.014364 7.069408 33 H 3.045286 3.540247 3.908268 3.884767 3.429494 34 H 3.199721 3.616828 5.002712 5.884062 5.638950 35 H 2.743042 4.022250 4.969787 5.021802 4.066061 36 H 7.287356 8.326457 9.605251 10.008534 9.167158 37 H 8.326582 9.166104 10.530090 11.147936 10.474981 38 H 10.060461 10.675844 12.061963 12.863580 12.365135 39 H 8.191659 8.269841 9.571528 10.685961 10.631869 40 H 5.930669 6.197887 7.548674 8.540475 8.353508 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746691 3.990771 4.917900 4.969562 4.035296 45 H 3.457257 4.471176 5.688346 6.113845 5.417631 46 H 3.347400 3.694106 4.800148 5.516442 5.289836 47 H 4.007579 4.730946 5.656623 5.990080 5.435396 48 H 2.667839 3.178190 3.938666 4.280927 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375632 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967833 4.926370 0.000000 35 H 2.796747 7.125199 4.719855 3.514823 0.000000 36 H 7.805881 8.862621 8.517767 5.285143 5.201969 37 H 9.093467 8.520064 9.255160 5.683761 6.805539 38 H 11.009747 9.279363 10.905197 7.065388 8.938870 39 H 9.467441 7.467880 9.521427 5.037097 8.088461 40 H 7.143390 6.521222 7.581865 2.782699 5.628299 41 H 3.371846 5.124625 4.129547 3.185818 4.516367 42 H 3.388286 7.772665 4.646781 6.937085 6.028550 43 H 2.134558 7.862601 3.941949 6.556737 4.534207 44 H 2.799892 5.165124 2.693939 3.631327 2.579785 45 H 4.099204 4.604734 3.798465 2.526325 3.094648 46 H 4.288397 7.320204 6.177641 2.623575 3.062939 47 H 4.442000 8.546111 6.759283 3.893375 2.514761 48 H 3.111586 7.776569 5.647256 3.725136 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753781 4.298222 4.959741 2.479162 0.000000 41 H 8.257103 8.866395 10.171773 7.449334 5.535840 42 H 11.070745 12.231020 13.937615 11.671131 9.565564 43 H 9.656039 11.097349 13.092045 11.581048 9.260714 44 H 5.955534 7.009221 8.973117 8.261375 6.070405 45 H 4.829128 5.474887 7.277775 6.601057 4.538401 46 H 5.804351 6.860896 8.438116 6.353260 4.009151 47 H 5.388518 6.968773 8.867413 7.527456 5.133009 48 H 6.710712 8.105402 9.918124 8.070717 5.680596 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966881 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522592 6.479429 6.126632 4.755403 4.377772 47 H 4.895917 6.910540 6.020041 4.915167 4.848637 48 H 3.518305 5.183454 4.621834 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902425302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000012 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2835 2388. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000002919 -0.000001170 2 9 -0.000001028 -0.000001298 -0.000000302 3 9 0.000000998 0.000002850 0.000000916 4 8 0.000000323 0.000000902 0.000000143 5 7 -0.000001811 0.000000440 0.000001038 6 7 -0.000002439 0.000001781 0.000001055 7 7 -0.000002561 0.000002339 0.000001688 8 7 0.000000549 -0.000000751 -0.000000582 9 7 0.000001333 0.000001255 0.000000181 10 6 -0.000002589 0.000001971 0.000001599 11 6 -0.000002672 0.000001008 0.000001266 12 6 -0.000001320 -0.000000051 0.000000350 13 6 -0.000000067 -0.000000013 -0.000000032 14 6 0.000000385 -0.000001192 -0.000000667 15 6 0.000001899 -0.000000846 -0.000000876 16 6 0.000000750 -0.000001632 -0.000000625 17 6 0.000000096 -0.000002651 -0.000001112 18 6 0.000000480 -0.000001428 -0.000000966 19 6 0.000000888 0.000000905 -0.000000201 20 6 0.000000642 -0.000000936 -0.000000566 21 6 0.000000175 -0.000001482 -0.000000496 22 6 0.000000529 -0.000001032 -0.000000501 23 6 0.000001087 0.000000170 -0.000000141 24 6 0.000001458 0.000000765 0.000000206 25 6 0.000001248 0.000000216 -0.000000301 26 6 0.000000001 0.000000333 0.000000268 27 6 0.000000420 0.000001490 0.000000495 28 6 0.000000596 0.000001824 0.000000546 29 6 0.000000033 0.000001127 0.000000511 30 6 -0.000000481 0.000000114 0.000000146 31 6 -0.000000408 -0.000000282 0.000000039 32 1 -0.000002790 0.000002949 0.000001966 33 1 -0.000002656 0.000000819 0.000000926 34 1 0.000000510 0.000000538 0.000000111 35 1 0.000000127 -0.000001750 -0.000000742 36 1 0.000000002 -0.000003274 -0.000001361 37 1 -0.000000322 -0.000002316 -0.000000877 38 1 0.000000008 -0.000001314 -0.000000585 39 1 0.000001808 0.000001665 0.000000134 40 1 0.000001532 0.000000641 -0.000000187 41 1 0.000000884 0.000001978 0.000000588 42 1 0.000000112 0.000001483 0.000000565 43 1 -0.000000795 -0.000000468 0.000000026 44 1 -0.000001798 -0.000000910 0.000000168 45 1 -0.000001467 -0.000000582 0.000000123 46 1 0.000002233 -0.000000212 -0.000000703 47 1 0.000002255 -0.000001627 -0.000001289 48 1 0.000001919 -0.000000594 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000130 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 27 121 DE= 1.46D-11 DEPred=-1.19D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00213 0.00269 0.00346 0.00554 0.00607 Eigenvalues --- 0.00724 0.00923 0.01012 0.01466 0.01645 Eigenvalues --- 0.01803 0.01817 0.01920 0.02019 0.02102 Eigenvalues --- 0.02148 0.02152 0.02178 0.02198 0.02201 Eigenvalues --- 0.02208 0.02211 0.02223 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02278 0.02329 0.02414 Eigenvalues --- 0.02493 0.02912 0.03158 0.03836 0.04577 Eigenvalues --- 0.04832 0.04927 0.05160 0.05416 0.05586 Eigenvalues --- 0.05659 0.05950 0.06668 0.06862 0.07163 Eigenvalues --- 0.07570 0.08399 0.08653 0.09353 0.12566 Eigenvalues --- 0.14018 0.15393 0.15451 0.15933 0.15974 Eigenvalues --- 0.15978 0.15985 0.15993 0.16000 0.16005 Eigenvalues --- 0.16012 0.16046 0.16159 0.17185 0.17962 Eigenvalues --- 0.19056 0.19764 0.21384 0.21956 0.22006 Eigenvalues --- 0.22587 0.22905 0.23148 0.23589 0.23764 Eigenvalues --- 0.24068 0.24625 0.24720 0.24784 0.24902 Eigenvalues --- 0.25044 0.25239 0.25845 0.26459 0.27204 Eigenvalues --- 0.27682 0.29407 0.30193 0.30400 0.30784 Eigenvalues --- 0.33354 0.33504 0.34329 0.34577 0.34593 Eigenvalues --- 0.34684 0.34712 0.34950 0.35374 0.35459 Eigenvalues --- 0.35490 0.35512 0.35544 0.35550 0.35605 Eigenvalues --- 0.35696 0.36000 0.36113 0.36557 0.36957 Eigenvalues --- 0.38683 0.39603 0.39740 0.42235 0.42547 Eigenvalues --- 0.42936 0.43884 0.45436 0.45823 0.46123 Eigenvalues --- 0.46793 0.46996 0.47148 0.47315 0.47687 Eigenvalues --- 0.48097 0.48908 0.49300 0.50331 0.52355 Eigenvalues --- 0.52695 0.53506 0.54171 0.56185 0.59917 Eigenvalues --- 0.64614 0.67735 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.91499453D-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= 2.12867538D-03 Quartic linear search produced a step of -0.50686. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.353732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947825 6.665231 2 9 0 -2.011079 10.803299 2.889624 3 9 0 2.350926 9.528672 -0.056995 4 8 0 1.107016 8.410702 4.442775 5 7 0 1.133996 11.171129 5.057314 6 7 0 2.182998 10.901975 5.860177 7 7 0 2.700885 12.556647 4.412157 8 7 0 -0.483138 7.355957 6.490745 9 7 0 3.712756 4.224471 12.038976 10 6 0 3.095348 11.756947 5.438387 11 6 0 1.461334 12.153720 4.198995 12 6 0 -0.086774 10.393099 5.138057 13 6 0 -0.044950 9.172884 4.182943 14 6 0 -1.330281 8.308146 4.366307 15 6 0 -1.303731 7.079564 3.447148 16 6 0 -1.463340 7.861027 5.798936 17 6 0 -2.194672 7.256133 8.036029 18 6 0 -0.876022 7.013157 7.769762 19 6 0 2.938081 4.697824 11.320207 20 6 0 0.107442 6.424291 8.696811 21 6 0 -0.143023 6.371693 10.074294 22 6 0 0.779578 5.803385 10.938320 23 6 0 1.975739 5.285388 10.427485 24 6 0 2.242378 5.339999 9.055143 25 6 0 1.310134 5.907396 8.199184 26 6 0 0.061345 9.664372 2.744314 27 6 0 1.175569 9.352822 1.966134 28 6 0 1.266260 9.841958 0.672078 29 6 0 0.287213 10.640513 0.103485 30 6 0 -0.829291 10.957353 0.870826 31 6 0 -0.919822 10.467442 2.162863 32 1 0 4.075964 11.809891 5.889602 33 1 0 0.773197 12.537899 3.458355 34 1 0 0.973109 7.974695 5.303980 35 1 0 -2.195469 8.928511 4.118935 36 1 0 -2.751175 7.051717 8.938616 37 1 0 -1.057122 6.792166 10.479410 38 1 0 0.584347 5.765802 12.003944 39 1 0 3.171344 4.937261 8.667605 40 1 0 1.505766 5.947166 7.133922 41 1 0 1.965749 8.735899 2.374020 42 1 0 0.400654 11.001987 -0.911399 43 1 0 -1.628456 11.578205 0.483463 44 1 0 -0.935166 11.038186 4.903925 45 1 0 -0.171131 10.053149 6.171767 46 1 0 -0.415890 6.478991 3.655740 47 1 0 -2.191676 6.465505 3.611391 48 1 0 -1.283262 7.386188 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455331 3.837405 5.507698 2.828135 0.000000 6 N 5.988040 5.140448 6.076766 3.061569 1.348124 7 N 7.641820 5.253089 5.409660 4.441871 2.188842 8 N 2.555499 5.214099 7.458250 2.799152 4.384676 9 N 9.343796 12.639379 13.277863 9.056306 10.180848 10 C 7.260744 5.786297 5.976504 4.017719 2.082138 11 C 6.583828 3.949144 5.078947 3.767646 1.345119 12 C 4.072397 2.987752 5.803290 2.416289 1.449873 13 C 4.022146 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882735 2.440653 3.840160 15 C 3.723329 3.831106 5.624381 2.928294 5.027530 16 C 1.734084 4.173856 7.184816 2.957709 4.272345 17 C 1.716941 6.253125 9.556355 5.014543 5.939694 18 C 2.539520 6.282457 8.831711 4.117573 5.355957 19 C 8.188670 11.525872 12.374270 8.027286 9.185980 20 C 3.984498 7.575438 9.555078 4.800187 6.068956 21 C 4.696626 8.645706 10.900886 6.118346 7.059423 22 C 6.071652 9.877672 11.715112 7.006955 7.970227 23 C 6.755329 10.156839 11.316825 6.807276 8.011817 24 C 6.293539 9.271093 10.029348 5.656165 7.156342 25 C 4.977573 7.949324 9.075317 4.518673 6.132639 26 C 5.240889 2.369221 3.620487 2.355820 2.961566 27 C 6.417434 3.620973 2.346366 2.650669 3.586554 28 C 7.575780 4.072179 1.343947 4.036337 4.584157 29 C 7.801993 3.615414 2.349650 4.947078 5.053614 30 C 6.869148 2.344334 3.607736 4.795158 4.628919 31 C 5.549275 1.353449 4.062862 3.679165 3.618176 32 H 8.066255 6.860407 6.598615 4.739456 3.123442 33 H 6.731431 3.329337 4.889004 4.256087 2.134223 34 H 4.164955 4.768174 5.749197 0.974528 3.209972 35 H 2.834520 2.249452 6.202280 3.358483 4.122527 36 H 2.452788 7.156285 10.634272 6.078245 6.865028 37 H 4.417688 8.637365 11.406975 6.613933 7.305850 38 H 6.771035 10.732355 12.757204 8.027450 8.819033 39 H 7.120634 9.728975 9.893067 5.845975 7.486394 40 H 4.918574 7.346038 8.077794 3.670188 5.633853 41 H 6.582426 4.511668 2.585862 2.263388 3.717826 42 H 8.834452 4.505964 2.589252 5.990066 6.015974 43 H 7.292117 2.556656 4.508675 5.761253 5.358822 44 H 4.094475 2.295685 6.139035 3.359589 2.079094 45 H 3.531366 3.836742 6.740424 2.705680 2.048229 46 H 4.207420 4.672386 5.544387 2.582668 5.136411 47 H 3.481119 4.401138 6.593578 3.918719 5.940849 48 H 4.619305 3.528045 4.881530 3.307595 5.218782 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481086 6.442492 0.000000 9 N 9.225333 11.340962 7.628539 0.000000 10 C 1.319571 1.359510 5.769032 10.034300 0.000000 11 C 2.201634 1.320710 5.661414 11.375728 2.088905 12 C 2.435627 3.602626 3.348297 10.005553 3.475080 13 C 3.281253 4.363714 2.969710 10.016207 4.256171 14 C 4.615488 5.856805 2.477409 10.048806 5.712249 15 C 5.708837 6.853221 3.164372 10.350663 6.722711 16 C 4.748356 6.427501 1.301726 8.885641 6.007480 17 C 6.098400 8.074303 2.308077 7.753211 7.415483 18 C 5.303491 7.402570 1.381215 6.860018 6.611401 19 C 8.299010 10.466065 6.487998 1.157935 9.189764 20 C 5.692458 7.917701 2.466479 5.385868 6.926914 21 C 6.610038 8.854449 3.731793 4.830898 7.808946 22 C 7.331625 9.585863 4.877075 3.508269 8.429529 23 C 7.242188 9.464735 5.082445 2.596090 8.247769 24 C 6.414586 8.593460 4.250726 3.508515 7.415235 25 C 5.583786 7.777423 2.869307 4.832063 6.710160 26 C 3.967578 4.256070 4.434070 11.371723 4.565313 27 C 4.310262 4.309769 5.216405 11.584449 4.639171 28 C 5.374051 4.838996 6.564867 12.913090 5.452564 29 C 6.066454 5.297361 7.223491 13.976977 6.131331 30 C 5.828429 5.249849 6.683813 13.809037 6.074929 31 C 4.846282 4.746960 5.348139 12.568735 5.339801 32 H 2.099642 2.152052 6.401898 9.771659 1.080743 33 H 3.229944 2.150831 6.134027 12.303705 3.150048 34 H 3.215922 4.977433 1.977853 8.181078 4.339055 35 H 5.108567 6.101117 3.321217 10.943591 6.142780 36 H 6.974764 8.973185 3.350915 7.706358 8.280859 37 H 6.980417 9.174062 4.069002 5.637112 8.203900 38 H 8.165894 10.403391 5.836393 3.487674 9.236097 39 H 6.666054 8.739863 4.893265 3.488172 7.545975 40 H 5.160542 7.247175 2.520735 5.647836 6.257409 41 H 4.110033 4.392328 4.984848 10.808164 4.448940 42 H 7.002928 6.004022 8.298575 14.987227 6.939101 43 H 6.625219 5.927494 7.431457 14.701559 6.848178 44 H 3.264340 3.970948 4.034988 10.905909 4.128839 45 H 2.521808 4.196690 2.733851 9.136861 3.756416 46 H 5.583596 6.871998 2.968306 9.612868 6.585092 47 H 6.623977 7.853686 3.464489 10.531322 7.699993 48 H 6.029564 6.830811 4.169377 11.308683 6.893025 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551061 1.534592 0.000000 16 C 5.435139 2.956870 2.518775 1.506668 2.483358 17 C 7.216340 4.762565 4.810562 3.914175 4.677903 18 C 6.681241 4.355776 4.268532 3.669722 4.344230 19 C 10.415509 8.933358 8.936732 8.922448 9.254767 20 C 7.408760 5.334218 5.287059 4.936520 5.475377 21 C 8.397912 6.367205 6.524132 6.143334 6.765160 22 C 9.284936 7.447086 7.593977 7.342799 7.879497 23 C 9.286155 7.636800 7.628244 7.536890 7.918276 24 C 8.403511 6.804582 6.607663 6.599923 6.859344 25 C 7.418958 5.607440 5.350688 5.237017 5.548705 26 C 3.205140 2.506589 1.523980 2.531172 3.006433 27 C 3.593377 3.568863 2.536984 3.623736 3.675328 28 C 4.221546 4.698875 3.806982 4.768850 4.683662 29 C 4.521234 5.054502 4.348131 5.121315 5.137270 30 C 4.213665 4.367949 3.843129 4.414485 4.679720 31 C 3.557987 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181546 6.618922 7.568533 33 H 1.081515 2.856767 3.538039 4.810385 5.840135 34 H 4.350126 2.645668 1.931016 2.509189 3.071333 35 H 4.876534 2.762285 2.165305 1.092975 2.159884 36 H 8.138776 5.719101 5.868511 4.950108 5.679092 37 H 8.633220 6.514472 6.807188 6.304193 7.042452 38 H 10.123825 8.306786 8.554080 8.274227 8.860563 39 H 8.658515 7.269058 6.956812 7.080160 7.202009 40 H 6.865645 5.126985 4.638777 4.612709 4.771572 41 H 3.907233 3.820872 2.739721 3.875048 3.818973 42 H 5.344873 6.099529 5.431068 6.173094 6.106330 43 H 4.866539 5.044453 4.688199 5.085142 5.396910 44 H 2.735791 1.091203 2.188983 2.810385 4.234233 45 H 3.311973 1.091438 2.178579 2.765566 4.189098 46 H 6.001803 4.198311 2.769945 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812160 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438154 2.789778 24 C 5.539929 4.939391 3.765114 2.454975 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758708 10.319310 6.777350 27 C 4.886683 7.252465 6.585223 10.595949 7.417493 28 C 6.136732 8.537699 7.935276 11.943189 8.798844 29 C 6.574811 8.974354 8.560527 12.967556 9.573615 30 C 5.854530 8.179451 7.946961 12.750073 9.092424 31 C 4.506644 6.814090 6.585690 11.490381 7.752085 32 H 6.803354 8.041438 7.146035 9.020407 7.254948 33 H 5.688018 7.593444 7.199370 11.312039 8.078419 34 H 2.488812 4.244439 3.228610 7.126990 3.829417 35 H 2.120835 4.259164 4.328748 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685804 4.597539 2.150716 41 H 4.924845 7.180331 6.336997 9.863354 6.983876 42 H 7.639941 10.041095 9.638632 13.992612 10.647017 43 H 6.488368 8.720215 8.631105 13.624534 9.850647 44 H 3.342805 5.069551 4.941394 9.816868 6.063088 45 H 2.571810 3.923454 3.505996 8.053145 4.429680 46 H 2.756894 4.791132 4.173994 8.553697 5.068458 47 H 2.695053 4.494721 4.395784 9.426821 5.581141 48 H 3.437680 5.711740 5.399108 10.229147 6.520894 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038166 9.086518 9.048288 7.955104 6.740175 27 C 8.738883 9.656885 9.422247 8.215527 7.123201 28 C 10.120795 11.042765 10.790442 9.565366 8.493529 29 C 10.854720 11.875768 11.752168 10.585382 9.433404 30 C 10.305487 11.423935 11.461636 10.391000 9.153363 31 C 8.942556 10.082164 10.175555 9.153891 7.886945 32 H 8.055153 8.510806 8.220247 7.432509 6.915449 33 H 9.090226 10.064969 10.129846 9.235383 8.168680 34 H 5.154732 6.041343 5.872643 4.756459 3.573447 35 H 6.798246 8.069779 8.394588 7.545731 6.169670 36 H 2.924833 4.245393 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129834 8.761531 7.499738 6.508671 42 H 11.934013 12.945458 12.795729 11.609566 10.477822 43 H 11.013551 12.184055 12.307450 11.285933 10.016274 44 H 7.009733 8.170520 8.489862 7.732964 6.498085 45 H 5.365037 6.456343 6.741790 6.029318 4.846838 46 H 6.425247 7.410908 7.280185 6.125132 4.893748 47 H 6.780479 7.934144 8.075838 7.110699 5.798449 48 H 7.825592 8.926422 8.915797 7.805231 6.523418 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532925 5.462882 6.244178 7.014358 7.069403 33 H 3.045283 3.540246 3.908267 3.884765 3.429490 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743042 4.022249 4.969786 5.021802 4.066061 36 H 7.287360 8.326459 9.605253 10.008536 9.167163 37 H 8.326599 9.166120 10.530105 11.147952 10.474998 38 H 10.060474 10.675856 12.061975 12.863593 12.365149 39 H 8.191644 8.269825 9.571512 10.685946 10.631855 40 H 5.930651 6.197867 7.548655 8.540458 8.353492 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746692 3.990773 4.917903 4.969565 4.035299 45 H 3.457257 4.471175 5.688346 6.113846 5.417632 46 H 3.347402 3.694106 4.800147 5.516442 5.289836 47 H 4.007577 4.730942 5.656617 5.990074 5.435392 48 H 2.667835 3.178183 3.938659 4.280921 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375628 0.000000 33 H 2.971768 4.165240 0.000000 34 H 4.434364 4.967835 4.926370 0.000000 35 H 2.796748 7.125200 4.719854 3.514823 0.000000 36 H 7.805886 8.862648 8.517785 5.285145 5.201970 37 H 9.093485 8.520122 9.255201 5.683775 6.805546 38 H 11.009760 9.279417 10.905231 7.065399 8.938875 39 H 9.467428 7.467842 9.521401 5.037084 8.088458 40 H 7.143374 6.521180 7.581834 2.782676 5.628295 41 H 3.371846 5.124622 4.129548 3.185817 4.516366 42 H 3.388286 7.772659 4.646780 6.937084 6.028550 43 H 2.134559 7.862596 3.941945 6.556737 4.534207 44 H 2.799894 5.165124 2.693941 3.631326 2.579787 45 H 4.099206 4.604733 3.798466 2.526324 3.094652 46 H 4.288399 7.320203 6.177641 2.623574 3.062939 47 H 4.441998 8.546111 6.759280 3.893376 2.514759 48 H 3.111585 7.776563 5.647250 3.725132 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866409 10.171784 7.449317 5.535818 42 H 11.070748 12.231036 13.937628 11.671115 9.565546 43 H 9.656045 11.097367 13.092059 11.581035 9.260699 44 H 5.955548 7.009251 8.973139 8.261355 6.070380 45 H 4.829149 5.474923 7.277801 6.601034 4.538372 46 H 5.804339 6.860884 8.438105 6.353264 4.009158 47 H 5.388507 6.968760 8.867403 7.527470 5.133028 48 H 6.710705 8.105397 9.918119 8.070718 5.680598 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966885 4.506968 0.000000 45 H 4.552394 7.169273 6.066827 1.778052 0.000000 46 H 3.522591 6.479428 6.126633 4.755404 4.377774 47 H 4.895913 6.910533 6.020037 4.915167 4.848641 48 H 3.518297 5.183448 4.621833 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722479 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899881654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000018 0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2726 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2247 204. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 -0.000003006 -0.000001253 2 9 -0.000001008 -0.000001316 -0.000000245 3 9 0.000000964 0.000002881 0.000000942 4 8 0.000000375 0.000000893 0.000000218 5 7 -0.000002111 0.000000714 0.000000912 6 7 -0.000002016 0.000001438 0.000001224 7 7 -0.000003040 0.000002111 0.000001732 8 7 0.000000625 -0.000000905 -0.000000547 9 7 0.000001311 0.000001238 0.000000173 10 6 -0.000002543 0.000002233 0.000001618 11 6 -0.000002344 0.000001251 0.000001059 12 6 -0.000001375 -0.000000228 0.000000228 13 6 -0.000000044 -0.000000136 -0.000000014 14 6 0.000000495 -0.000001091 -0.000000573 15 6 0.000001798 -0.000000912 -0.000000911 16 6 0.000000432 -0.000001526 -0.000000806 17 6 0.000000293 -0.000002543 -0.000001095 18 6 0.000000440 -0.000001546 -0.000000676 19 6 0.000001191 0.000000756 0.000000067 20 6 0.000000604 -0.000000884 -0.000000568 21 6 0.000000175 -0.000001468 -0.000000702 22 6 0.000000323 -0.000000814 -0.000000428 23 6 0.000000969 0.000000210 -0.000000190 24 6 0.000001380 0.000000708 -0.000000168 25 6 0.000001166 0.000000269 -0.000000243 26 6 -0.000000063 0.000000367 0.000000182 27 6 0.000000470 0.000001478 0.000000478 28 6 0.000000628 0.000001812 0.000000515 29 6 0.000000040 0.000001142 0.000000502 30 6 -0.000000459 0.000000092 0.000000150 31 6 -0.000000455 -0.000000266 0.000000006 32 1 -0.000002812 0.000002915 0.000001978 33 1 -0.000002603 0.000000789 0.000001076 34 1 0.000000540 0.000000555 0.000000095 35 1 0.000000173 -0.000001685 -0.000000702 36 1 0.000000029 -0.000003237 -0.000001337 37 1 -0.000000268 -0.000002238 -0.000000855 38 1 0.000000064 -0.000001247 -0.000000521 39 1 0.000001825 0.000001550 0.000000136 40 1 0.000001514 0.000000552 -0.000000194 41 1 0.000000868 0.000002000 0.000000595 42 1 0.000000121 0.000001484 0.000000571 43 1 -0.000000803 -0.000000472 0.000000035 44 1 -0.000001814 -0.000000834 0.000000134 45 1 -0.000001520 -0.000000665 0.000000178 46 1 0.000002254 -0.000000196 -0.000000712 47 1 0.000002282 -0.000001616 -0.000001276 48 1 0.000001916 -0.000000605 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001240 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 0.000000041 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 27 122 DE= 6.37D-12 DEPred=-4.35D-11 R=-1.46D-01 Trust test=-1.46D-01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00214 0.00270 0.00290 0.00394 0.00570 Eigenvalues --- 0.00725 0.00935 0.01050 0.01461 0.01645 Eigenvalues --- 0.01802 0.01818 0.01921 0.02024 0.02102 Eigenvalues --- 0.02148 0.02153 0.02180 0.02198 0.02201 Eigenvalues --- 0.02210 0.02211 0.02223 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02278 0.02331 0.02406 Eigenvalues --- 0.02493 0.02890 0.03157 0.03842 0.04581 Eigenvalues --- 0.04858 0.04943 0.05171 0.05423 0.05587 Eigenvalues --- 0.05660 0.05955 0.06677 0.06939 0.07209 Eigenvalues --- 0.07540 0.08401 0.08652 0.09369 0.12568 Eigenvalues --- 0.14224 0.15399 0.15514 0.15933 0.15974 Eigenvalues --- 0.15978 0.15988 0.15994 0.16000 0.16005 Eigenvalues --- 0.16013 0.16047 0.16172 0.17184 0.17962 Eigenvalues --- 0.19072 0.19804 0.21483 0.21962 0.22003 Eigenvalues --- 0.22477 0.22908 0.23125 0.23612 0.23778 Eigenvalues --- 0.24073 0.24623 0.24720 0.24792 0.24903 Eigenvalues --- 0.25044 0.25232 0.25846 0.26526 0.27201 Eigenvalues --- 0.27738 0.29416 0.30342 0.30433 0.30906 Eigenvalues --- 0.33354 0.33657 0.34394 0.34577 0.34627 Eigenvalues --- 0.34684 0.34713 0.34951 0.35374 0.35475 Eigenvalues --- 0.35495 0.35513 0.35550 0.35562 0.35606 Eigenvalues --- 0.35699 0.36002 0.36198 0.36558 0.36976 Eigenvalues --- 0.38681 0.39705 0.39760 0.42275 0.42548 Eigenvalues --- 0.42940 0.43881 0.45440 0.45825 0.46138 Eigenvalues --- 0.46875 0.46996 0.47196 0.47368 0.47687 Eigenvalues --- 0.48100 0.48928 0.49515 0.50706 0.52354 Eigenvalues --- 0.52695 0.53508 0.54167 0.56185 0.59921 Eigenvalues --- 0.64676 0.67934 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.54005493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13752262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 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D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.912874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947822 6.665229 2 9 0 -2.011083 10.803295 2.889620 3 9 0 2.350928 9.528678 -0.056993 4 8 0 1.107013 8.410701 4.442773 5 7 0 1.133994 11.171122 5.057323 6 7 0 2.182986 10.901966 5.860198 7 7 0 2.700896 12.556631 4.412177 8 7 0 -0.483139 7.355956 6.490740 9 7 0 3.712765 4.224483 12.038973 10 6 0 3.095345 11.756933 5.438413 11 6 0 1.461345 12.153708 4.199003 12 6 0 -0.086780 10.393097 5.138055 13 6 0 -0.044954 9.172883 4.182941 14 6 0 -1.330285 8.308144 4.366303 15 6 0 -1.303737 7.079564 3.447142 16 6 0 -1.463342 7.861024 5.798932 17 6 0 -2.194670 7.256134 8.036027 18 6 0 -0.876021 7.013158 7.769759 19 6 0 2.938088 4.697834 11.320204 20 6 0 0.107444 6.424295 8.696808 21 6 0 -0.143017 6.371705 10.074292 22 6 0 0.779586 5.803400 10.938318 23 6 0 1.975744 5.285397 10.427481 24 6 0 2.242379 5.339998 9.055138 25 6 0 1.310134 5.907394 8.199180 26 6 0 0.061342 9.664371 2.744312 27 6 0 1.175568 9.352824 1.966133 28 6 0 1.266261 9.841960 0.672078 29 6 0 0.287213 10.640515 0.103485 30 6 0 -0.829293 10.957353 0.870823 31 6 0 -0.919825 10.467440 2.162860 32 1 0 4.075956 11.809873 5.889638 33 1 0 0.773217 12.537888 3.458355 34 1 0 0.973107 7.974694 5.303977 35 1 0 -2.195472 8.928511 4.118934 36 1 0 -2.751171 7.051720 8.938616 37 1 0 -1.057112 6.792182 10.479409 38 1 0 0.584359 5.765823 12.003943 39 1 0 3.171342 4.937256 8.667599 40 1 0 1.505761 5.947158 7.133916 41 1 0 1.965749 8.735902 2.374020 42 1 0 0.400655 11.001990 -0.911399 43 1 0 -1.628457 11.578204 0.483460 44 1 0 -0.935167 11.038188 4.903917 45 1 0 -0.171147 10.053146 6.171764 46 1 0 -0.415893 6.478993 3.655729 47 1 0 -2.191679 6.465503 3.611387 48 1 0 -1.283272 7.386191 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660339 4.226028 4.800530 0.000000 5 N 5.455325 3.837413 5.507702 2.828131 0.000000 6 N 5.988026 5.140456 6.076781 3.061570 1.348124 7 N 7.641815 5.253105 5.409663 4.441861 2.188842 8 N 2.555499 5.214099 7.458248 2.799150 4.384666 9 N 9.343796 12.639377 13.277856 9.056302 10.180830 10 C 7.260731 5.786309 5.976518 4.017714 2.082139 11 C 6.583827 3.949159 5.078942 3.767635 1.345119 12 C 4.072395 2.987752 5.803289 2.416289 1.449873 13 C 4.022145 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723330 3.831102 5.624383 2.928297 5.027530 16 C 1.734084 4.173857 7.184816 2.957708 4.272340 17 C 1.716941 6.253124 9.556354 5.014540 5.939682 18 C 2.539520 6.282457 8.831709 4.117570 5.355944 19 C 8.188670 11.525870 12.374264 8.027283 9.185962 20 C 3.984497 7.575436 9.555074 4.800183 6.068940 21 C 4.696626 8.645703 10.900879 6.118340 7.059401 22 C 6.071652 9.877668 11.715104 7.006949 7.970204 23 C 6.755329 10.156838 11.316819 6.807272 8.011798 24 C 6.293538 9.271093 10.029345 5.656164 7.156330 25 C 4.977572 7.949324 9.075315 4.518672 6.132628 26 C 5.240889 2.369222 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650668 3.586557 28 C 7.575781 4.072179 1.343947 4.036336 4.584162 29 C 7.801995 3.615414 2.349650 4.947077 5.053622 30 C 6.869149 2.344334 3.607736 4.795158 4.628927 31 C 5.549276 1.353449 4.062862 3.679164 3.618184 32 H 8.066239 6.860419 6.598636 4.739453 3.123442 33 H 6.731436 3.329354 4.888987 4.256075 2.134223 34 H 4.164954 4.768175 5.749196 0.974528 3.209965 35 H 2.834520 2.249451 6.202283 3.358483 4.122527 36 H 2.452788 7.156284 10.634271 6.078242 6.865014 37 H 4.417688 8.637360 11.406968 6.613926 7.305825 38 H 6.771035 10.732350 12.757195 8.027443 8.819007 39 H 7.120634 9.728977 9.893065 5.845975 7.486385 40 H 4.918573 7.346041 8.077795 3.670190 5.633849 41 H 6.582426 4.511668 2.585862 2.263387 3.717826 42 H 8.834453 4.505964 2.589252 5.990065 6.015982 43 H 7.292119 2.556657 4.508675 5.761253 5.358831 44 H 4.094482 2.295683 6.139028 3.359589 2.079094 45 H 3.531355 3.836738 6.740426 2.705684 2.048229 46 H 4.207424 4.672381 5.544383 2.582669 5.136409 47 H 3.481119 4.401137 6.593583 3.918720 5.940849 48 H 4.619304 3.528038 4.881537 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442478 0.000000 9 N 9.225305 11.340925 7.628539 0.000000 10 C 1.319571 1.359510 5.769015 10.034261 0.000000 11 C 2.201634 1.320710 5.661405 11.375703 2.088905 12 C 2.435627 3.602626 3.348296 10.005549 3.475080 13 C 3.281255 4.363713 2.969708 10.016204 4.256172 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708838 6.853220 3.164374 10.350668 6.722712 16 C 4.748347 6.427495 1.301726 8.885641 6.007471 17 C 6.098377 8.074288 2.308077 7.753210 7.415460 18 C 5.303468 7.402552 1.381215 6.860018 6.611377 19 C 8.298981 10.466030 6.487998 1.157935 9.189726 20 C 5.692431 7.917676 2.466478 5.385868 6.926883 21 C 6.610003 8.854416 3.731792 4.830899 7.808907 22 C 7.331590 9.585827 4.877074 3.508269 8.429486 23 C 7.242160 9.464702 5.082445 2.596090 8.247732 24 C 6.414566 8.593434 4.250726 3.508515 7.415207 25 C 5.583767 7.777401 2.869307 4.832063 6.710135 26 C 3.967589 4.256076 4.434069 11.371719 4.565323 27 C 4.310275 4.309772 5.216403 11.584444 4.639182 28 C 5.374066 4.839003 6.564865 12.913084 5.452580 29 C 6.066470 5.297376 7.223490 13.976972 6.131350 30 C 5.828443 5.249867 6.683812 13.809032 6.074947 31 C 4.846293 4.746973 5.348138 12.568731 5.339815 32 H 2.099642 2.152052 6.401879 9.771610 1.080743 33 H 3.229944 2.150831 6.134021 12.303684 3.150048 34 H 3.215915 4.977419 1.977851 8.181074 4.339043 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974738 8.973167 3.350915 7.706358 8.280833 37 H 6.980378 9.174028 4.069000 5.637113 8.203858 38 H 8.165855 10.403351 5.836393 3.487675 9.236050 39 H 6.666041 8.739840 4.893266 3.488172 7.545953 40 H 5.160534 7.247161 2.520736 5.647836 6.257395 41 H 4.110043 4.392322 4.984845 10.808157 4.448946 42 H 7.002944 6.004038 8.298574 14.987221 6.939122 43 H 6.625233 5.927515 7.431457 14.701556 6.848198 44 H 3.264339 3.970948 4.034993 10.905909 4.128838 45 H 2.521807 4.196690 2.733848 9.136861 3.756415 46 H 5.583596 6.871991 2.968312 9.612877 6.585089 47 H 6.623975 7.853686 3.464490 10.531326 7.699992 48 H 6.029571 6.830816 4.169380 11.308690 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956869 2.518775 1.506667 2.483359 17 C 7.216331 4.762560 4.810559 3.914175 4.677907 18 C 6.681229 4.355772 4.268529 3.669722 4.344234 19 C 10.415485 8.933354 8.936729 8.922448 9.254773 20 C 7.408743 5.334214 5.287056 4.936520 5.475382 21 C 8.397890 6.367196 6.524127 6.143333 6.765165 22 C 9.284911 7.447077 7.593971 7.342798 7.879502 23 C 9.286132 7.636795 7.628240 7.536890 7.918281 24 C 8.403494 6.804582 6.607662 6.599924 6.859348 25 C 7.418943 5.607440 5.350687 5.237018 5.548709 26 C 3.205142 2.506589 1.523979 2.531172 3.006432 27 C 3.593373 3.568862 2.536984 3.623737 3.675330 28 C 4.221545 4.698875 3.806982 4.768851 4.683663 29 C 4.521240 5.054502 4.348131 5.121316 5.137269 30 C 4.213677 4.367949 3.843129 4.414485 4.679717 31 C 3.557998 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618920 7.568534 33 H 1.081515 2.856767 3.538035 4.810387 5.840134 34 H 4.350115 2.645668 1.931017 2.509190 3.071337 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138765 5.719095 5.868508 4.950108 5.679096 37 H 8.633196 6.514460 6.807181 6.304191 7.042457 38 H 10.123797 8.306775 8.554073 8.274225 8.860568 39 H 8.658500 7.269060 6.956813 7.080161 7.202013 40 H 6.865636 5.126990 4.638779 4.612711 4.771575 41 H 3.907223 3.820871 2.739721 3.875049 3.818976 42 H 5.344879 6.099528 5.431068 6.173095 6.106329 43 H 4.866554 5.044453 4.688199 5.085142 5.396908 44 H 2.735792 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001797 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319306 6.777347 27 C 4.886682 7.252464 6.585220 10.595944 7.417490 28 C 6.136732 8.537698 7.935274 11.943183 8.798840 29 C 6.574811 8.974353 8.560525 12.967551 9.573612 30 C 5.854531 8.179451 7.946959 12.750070 9.092421 31 C 4.506644 6.814089 6.585689 11.490378 7.752083 32 H 6.803342 8.041410 7.146006 9.020359 7.254912 33 H 5.688019 7.593442 7.199363 11.312019 8.078407 34 H 2.488811 4.244436 3.228607 7.126987 3.829414 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924845 7.180329 6.336994 9.863348 6.983872 42 H 7.639941 10.041095 9.638630 13.992607 10.647014 43 H 6.488369 8.720215 8.631104 13.624531 9.850646 44 H 3.342812 5.069555 4.941398 9.816869 6.063091 45 H 2.571804 3.923443 3.505990 8.053145 4.429676 46 H 2.756896 4.791139 4.174002 8.553706 5.068467 47 H 2.695052 4.494724 4.395786 9.426824 5.581144 48 H 3.437681 5.711742 5.399112 10.229154 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038160 9.086512 9.048284 7.955102 6.740174 27 C 8.738877 9.656879 9.422243 8.215525 7.123199 28 C 10.120789 11.042758 10.790437 9.565363 8.493527 29 C 10.854715 11.875762 11.752163 10.585379 9.433403 30 C 10.305483 11.423930 11.461633 10.390999 9.153362 31 C 8.942552 10.082159 10.175552 9.153890 7.886945 32 H 8.055106 8.510755 8.220201 7.432475 6.915419 33 H 9.090210 10.064950 10.129828 9.235369 8.168669 34 H 5.154726 6.041338 5.872640 4.756457 3.573446 35 H 6.798244 8.069776 8.394587 7.545731 6.169670 36 H 2.924833 4.245393 5.261212 5.280068 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129827 8.761525 7.499735 6.508669 42 H 11.934007 12.945452 12.795724 11.609564 10.477820 43 H 11.013547 12.184051 12.307447 11.285932 10.016274 44 H 7.009732 8.170519 8.489863 7.732968 6.498090 45 H 5.365028 6.456336 6.741788 6.029322 4.846842 46 H 6.425257 7.410918 7.280194 6.125140 4.893755 47 H 6.780483 7.934148 8.075841 7.110700 5.798450 48 H 7.825597 8.926428 8.915804 7.805237 6.523424 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462896 6.244198 7.014381 7.069424 33 H 3.045279 3.540233 3.908255 3.884762 3.429497 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287358 8.326457 9.605252 10.008536 9.167162 37 H 8.326592 9.166112 10.530097 11.147945 10.474992 38 H 10.060467 10.675848 12.061967 12.863585 12.365142 39 H 8.191645 8.269824 9.571511 10.685945 10.631855 40 H 5.930653 6.197868 7.548656 8.540459 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969558 4.035293 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347397 3.694101 4.800142 5.516436 5.289830 47 H 4.007578 4.730944 5.656620 5.990077 5.435393 48 H 2.667837 3.178189 3.938663 4.280922 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434365 4.967824 4.926359 0.000000 35 H 2.796749 7.125199 4.719861 3.514824 0.000000 36 H 7.805886 8.862616 8.517782 5.285142 5.201969 37 H 9.093479 8.520071 9.255184 5.683768 6.805542 38 H 11.009754 9.279360 10.905210 7.065393 8.938872 39 H 9.467429 7.467815 9.521388 5.037084 8.088458 40 H 7.143376 6.521162 7.581827 2.782679 5.628296 41 H 3.371846 5.124631 4.129530 3.185816 4.516368 42 H 3.388286 7.772684 4.646777 6.937083 6.028552 43 H 2.134559 7.862618 3.941958 6.556737 4.534209 44 H 2.799890 5.165123 2.693942 3.631329 2.579788 45 H 4.099203 4.604733 3.798467 2.526328 3.094642 46 H 4.288393 7.320201 6.177633 2.623579 3.062939 47 H 4.441998 8.546108 6.759281 3.893377 2.514761 48 H 3.111581 7.776572 5.647250 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866400 10.171775 7.449315 5.535819 42 H 11.070747 12.231029 13.937620 11.671114 9.565547 43 H 9.656045 11.097362 13.092053 11.581036 9.260701 44 H 5.955551 7.009247 8.973135 8.261361 6.070388 45 H 4.829136 5.474909 7.277791 6.601042 4.538381 46 H 5.804347 6.860893 8.438116 6.353271 4.009163 47 H 5.388511 6.968765 8.867408 7.527470 5.133026 48 H 6.710708 8.105401 9.918124 8.070725 5.680604 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522588 6.479422 6.126627 4.755405 4.377774 47 H 4.895916 6.910536 6.020038 4.915171 4.848635 48 H 3.518306 5.183449 4.621828 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904414758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000012 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000002945 -0.000001215 2 9 -0.000000967 -0.000001325 -0.000000295 3 9 0.000001068 0.000002845 0.000000846 4 8 0.000000472 0.000000814 0.000000225 5 7 -0.000001922 0.000000831 0.000000793 6 7 -0.000001968 0.000001270 0.000001191 7 7 -0.000002970 0.000002181 0.000001698 8 7 0.000000607 -0.000000919 -0.000000600 9 7 0.000001252 0.000001251 0.000000149 10 6 -0.000002668 0.000002243 0.000001594 11 6 -0.000002488 0.000001214 0.000001186 12 6 -0.000001540 -0.000000358 0.000000311 13 6 -0.000000111 0.000000037 -0.000000000 14 6 0.000000549 -0.000001202 -0.000000581 15 6 0.000001806 -0.000000829 -0.000000859 16 6 0.000000361 -0.000001422 -0.000000753 17 6 0.000000063 -0.000002597 -0.000001137 18 6 0.000000395 -0.000001499 -0.000000659 19 6 0.000001172 0.000000791 -0.000000004 20 6 0.000000659 -0.000000909 -0.000000521 21 6 0.000000188 -0.000001457 -0.000000580 22 6 0.000000391 -0.000000886 -0.000000478 23 6 0.000000923 0.000000225 -0.000000210 24 6 0.000001397 0.000000738 -0.000000026 25 6 0.000001278 0.000000191 -0.000000272 26 6 0.000000004 0.000000436 0.000000137 27 6 0.000000515 0.000001463 0.000000427 28 6 0.000000435 0.000001831 0.000000703 29 6 0.000000080 0.000001174 0.000000427 30 6 -0.000000426 0.000000086 0.000000160 31 6 -0.000000484 -0.000000278 0.000000026 32 1 -0.000002793 0.000002917 0.000001969 33 1 -0.000002549 0.000000788 0.000001079 34 1 0.000000464 0.000000584 0.000000105 35 1 0.000000134 -0.000001731 -0.000000739 36 1 0.000000050 -0.000003280 -0.000001372 37 1 -0.000000259 -0.000002266 -0.000000851 38 1 0.000000050 -0.000001280 -0.000000544 39 1 0.000001833 0.000001577 0.000000136 40 1 0.000001531 0.000000577 -0.000000193 41 1 0.000000833 0.000002016 0.000000578 42 1 0.000000103 0.000001478 0.000000579 43 1 -0.000000821 -0.000000465 0.000000026 44 1 -0.000001829 -0.000000921 0.000000176 45 1 -0.000001432 -0.000000521 0.000000180 46 1 0.000002248 -0.000000204 -0.000000712 47 1 0.000002277 -0.000001633 -0.000001313 48 1 0.000001931 -0.000000637 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001241 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 0.000000042 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 27 123 DE= -1.46D-11 DEPred=-3.91D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00214 0.00268 0.00290 0.00459 0.00581 Eigenvalues --- 0.00726 0.00938 0.01029 0.01467 0.01645 Eigenvalues --- 0.01802 0.01816 0.01920 0.02021 0.02102 Eigenvalues --- 0.02148 0.02153 0.02180 0.02198 0.02201 Eigenvalues --- 0.02209 0.02211 0.02224 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02278 0.02331 0.02407 Eigenvalues --- 0.02494 0.02899 0.03159 0.03853 0.04584 Eigenvalues --- 0.04857 0.04944 0.05189 0.05401 0.05582 Eigenvalues --- 0.05660 0.05955 0.06672 0.06913 0.07199 Eigenvalues --- 0.07536 0.08404 0.08655 0.09366 0.12567 Eigenvalues --- 0.14161 0.15399 0.15499 0.15933 0.15974 Eigenvalues --- 0.15977 0.15987 0.15993 0.16001 0.16005 Eigenvalues --- 0.16013 0.16047 0.16167 0.17179 0.17964 Eigenvalues --- 0.19033 0.19771 0.21458 0.21964 0.22001 Eigenvalues --- 0.22526 0.22907 0.23139 0.23610 0.23803 Eigenvalues --- 0.24076 0.24624 0.24713 0.24799 0.24902 Eigenvalues --- 0.25044 0.25225 0.25847 0.26541 0.27199 Eigenvalues --- 0.27700 0.29441 0.30259 0.30416 0.30903 Eigenvalues --- 0.33357 0.33623 0.34398 0.34577 0.34625 Eigenvalues --- 0.34685 0.34712 0.34952 0.35374 0.35463 Eigenvalues --- 0.35492 0.35513 0.35549 0.35553 0.35607 Eigenvalues --- 0.35700 0.36001 0.36192 0.36556 0.36958 Eigenvalues --- 0.38685 0.39739 0.39745 0.42262 0.42545 Eigenvalues --- 0.42938 0.43894 0.45440 0.45824 0.46140 Eigenvalues --- 0.46845 0.46993 0.47198 0.47327 0.47689 Eigenvalues --- 0.48099 0.48921 0.49399 0.50625 0.52273 Eigenvalues --- 0.52699 0.53508 0.54167 0.56187 0.59919 Eigenvalues --- 0.64690 0.67932 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.18307764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13854405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 -0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 -0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D6 -0.88182 -0.00000 0.00000 -0.00000 -0.00000 -0.88182 D7 -2.98004 0.00000 0.00000 -0.00000 -0.00000 -2.98004 D8 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 -0.00000 0.00000 -0.00000 -0.00000 -3.07927 D13 0.07109 0.00000 0.00000 -0.00000 -0.00000 0.07108 D14 -1.57164 0.00000 0.00000 0.00001 0.00001 -1.57163 D15 2.57337 0.00000 0.00000 0.00001 0.00001 2.57337 D16 0.52076 0.00000 0.00000 0.00001 0.00001 0.52076 D17 1.49334 0.00000 0.00000 0.00001 0.00001 1.49335 D18 -0.64484 0.00000 0.00000 0.00001 0.00001 -0.64483 D19 -2.69745 0.00000 0.00000 0.00001 0.00001 -2.69744 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D25 3.13741 -0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14123 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 0.00000 -0.00000 -0.00000 -3.11656 D88 0.01583 -0.00000 0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 0.00000 -0.00000 -0.00000 -3.13151 D93 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 -0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000017 0.000004 NO Predicted change in Energy=-9.126115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947823 6.665230 2 9 0 -2.011077 10.803300 2.889626 3 9 0 2.350923 9.528670 -0.056998 4 8 0 1.107015 8.410695 4.442771 5 7 0 1.134002 11.171123 5.057314 6 7 0 2.183005 10.901965 5.860174 7 7 0 2.700890 12.556643 4.412160 8 7 0 -0.483138 7.355958 6.490744 9 7 0 3.712756 4.224477 12.038981 10 6 0 3.095354 11.756939 5.438385 11 6 0 1.461338 12.153717 4.198998 12 6 0 -0.086770 10.393094 5.138057 13 6 0 -0.044950 9.172881 4.182942 14 6 0 -1.330284 8.308147 4.366306 15 6 0 -1.303741 7.079566 3.447145 16 6 0 -1.463341 7.861027 5.798936 17 6 0 -2.194672 7.256134 8.036029 18 6 0 -0.876021 7.013159 7.769762 19 6 0 2.938082 4.697830 11.320210 20 6 0 0.107443 6.424294 8.696812 21 6 0 -0.143032 6.371678 10.074293 22 6 0 0.779569 5.803372 10.938319 23 6 0 1.975740 5.285394 10.427487 24 6 0 2.242389 5.340022 9.055148 25 6 0 1.310145 5.907418 8.199189 26 6 0 0.061344 9.664370 2.744312 27 6 0 1.175568 9.352820 1.966131 28 6 0 1.266258 9.841956 0.672075 29 6 0 0.287212 10.640514 0.103484 30 6 0 -0.829291 10.957354 0.870826 31 6 0 -0.919822 10.467442 2.162863 32 1 0 4.075971 11.809880 5.889598 33 1 0 0.773199 12.537899 3.458361 34 1 0 0.973109 7.974692 5.303977 35 1 0 -2.195469 8.928516 4.118938 36 1 0 -2.751174 7.051719 8.938617 37 1 0 -1.057138 6.792135 10.479407 38 1 0 0.584331 5.765775 12.003942 39 1 0 3.171361 4.937299 8.667612 40 1 0 1.505784 5.947202 7.133928 41 1 0 1.965747 8.735895 2.374016 42 1 0 0.400652 11.001988 -0.911400 43 1 0 -1.628455 11.578208 0.483465 44 1 0 -0.935161 11.038183 4.903928 45 1 0 -0.171126 10.053143 6.171766 46 1 0 -0.415900 6.478991 3.655732 47 1 0 -2.191686 6.465509 3.611391 48 1 0 -1.283276 7.386193 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660341 4.226029 4.800531 0.000000 5 N 5.455333 3.837407 5.507698 2.828136 0.000000 6 N 5.988043 5.140449 6.076764 3.061570 1.348124 7 N 7.641822 5.253090 5.409665 4.441875 2.188842 8 N 2.555499 5.214099 7.458251 2.799152 4.384672 9 N 9.343796 12.639379 13.277868 9.056308 10.180842 10 C 7.260746 5.786298 5.976504 4.017721 2.082138 11 C 6.583829 3.949146 5.078950 3.767649 1.345119 12 C 4.072400 2.987754 5.803290 2.416289 1.449873 13 C 4.022148 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840160 15 C 3.723326 3.831103 5.624384 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272344 17 C 1.716941 6.253124 9.556356 5.014544 5.939693 18 C 2.539520 6.282457 8.831713 4.117574 5.355954 19 C 8.188671 11.525871 12.374274 8.027288 9.185973 20 C 3.984498 7.575436 9.555080 4.800187 6.068950 21 C 4.696625 8.645710 10.900893 6.118353 7.059431 22 C 6.071652 9.877675 11.715119 7.006961 7.970232 23 C 6.755330 10.156838 11.316828 6.807277 8.011810 24 C 6.293540 9.271087 10.029345 5.656159 7.156322 25 C 4.977574 7.949317 9.075313 4.518665 6.132617 26 C 5.240890 2.369221 3.620487 2.355820 2.961567 27 C 6.417435 3.620973 2.346366 2.650669 3.586554 28 C 7.575781 4.072179 1.343947 4.036336 4.584157 29 C 7.801994 3.615414 2.349650 4.947077 5.053615 30 C 6.869149 2.344334 3.607736 4.795158 4.628920 31 C 5.549276 1.353449 4.062862 3.679165 3.618177 32 H 8.066258 6.860408 6.598615 4.739458 3.123442 33 H 6.731431 3.329338 4.889010 4.256091 2.134223 34 H 4.164957 4.768175 5.749198 0.974528 3.209969 35 H 2.834520 2.249450 6.202282 3.358482 4.122525 36 H 2.452788 7.156284 10.634273 6.078246 6.865027 37 H 4.417686 8.637374 11.406987 6.613945 7.305869 38 H 6.771033 10.732361 12.757214 8.027459 8.819046 39 H 7.120636 9.728966 9.893060 5.845964 7.486365 40 H 4.918576 7.346027 8.077784 3.670169 5.633818 41 H 6.582427 4.511668 2.585862 2.263388 3.717825 42 H 8.834453 4.505964 2.589252 5.990066 6.015975 43 H 7.292118 2.556656 4.508675 5.761253 5.358823 44 H 4.094476 2.295688 6.139036 3.359589 2.079094 45 H 3.531369 3.836744 6.740424 2.705680 2.048229 46 H 4.207420 4.672383 5.544386 2.582669 5.136412 47 H 3.481113 4.401136 6.593583 3.918720 5.940850 48 H 4.619301 3.528039 4.881536 3.307600 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442489 0.000000 9 N 9.225326 11.340956 7.628540 0.000000 10 C 1.319571 1.359510 5.769029 10.034293 0.000000 11 C 2.201634 1.320710 5.661411 11.375722 2.088905 12 C 2.435627 3.602626 3.348293 10.005548 3.475080 13 C 3.281253 4.363717 2.969709 10.016207 4.256173 14 C 4.615488 5.856806 2.477409 10.048808 5.712249 15 C 5.708838 6.853225 3.164377 10.350672 6.722714 16 C 4.748356 6.427501 1.301726 8.885642 6.007481 17 C 6.098400 8.074302 2.308077 7.753211 7.415482 18 C 5.303488 7.402568 1.381215 6.860018 6.611399 19 C 8.299002 10.466058 6.487999 1.157935 9.189756 20 C 5.692452 7.917696 2.466479 5.385868 6.926908 21 C 6.610048 8.854458 3.731795 4.830898 7.808957 22 C 7.331633 9.585870 4.877077 3.508269 8.429537 23 C 7.242180 9.464728 5.082446 2.596090 8.247761 24 C 6.414561 8.593439 4.250725 3.508515 7.415211 25 C 5.583759 7.777400 2.869306 4.832063 6.710134 26 C 3.967579 4.256073 4.434070 11.371724 4.565314 27 C 4.310261 4.309773 5.216406 11.584452 4.639172 28 C 5.374050 4.839000 6.564867 12.913093 5.452565 29 C 6.066454 5.297365 7.223492 13.976980 6.131332 30 C 5.828430 5.249852 6.683813 13.809038 6.074930 31 C 4.846282 4.746962 5.348138 12.568735 5.339802 32 H 2.099642 2.152052 6.401896 9.771652 1.080743 33 H 3.229944 2.150831 6.134024 12.303700 3.150047 34 H 3.215918 4.977433 1.977854 8.181079 4.339053 35 H 5.108565 6.101116 3.321217 10.943591 6.142778 36 H 6.974763 8.973182 3.350915 7.706358 8.280858 37 H 6.980440 9.174084 4.069005 5.637112 8.203925 38 H 8.165910 10.403407 5.836396 3.487674 9.236115 39 H 6.666018 8.739830 4.893264 3.488173 7.545938 40 H 5.160499 7.247138 2.520732 5.647836 6.257367 41 H 4.110031 4.392332 4.984849 10.808167 4.448941 42 H 7.002928 6.004026 8.298576 14.987230 6.939102 43 H 6.625220 5.927496 7.431457 14.701560 6.848179 44 H 3.264340 3.970947 4.034984 10.905902 4.128838 45 H 2.521809 4.196689 2.733844 9.136854 3.756416 46 H 5.583598 6.872002 2.968314 9.612882 6.585096 47 H 6.623978 7.853690 3.464493 10.531330 7.699995 48 H 6.029567 6.830817 4.169382 11.308695 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827345 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956869 2.518776 1.506668 2.483359 17 C 7.216338 4.762564 4.810562 3.914174 4.677904 18 C 6.681238 4.355773 4.268532 3.669722 4.344235 19 C 10.415502 8.933352 8.936731 8.922450 9.254776 20 C 7.408755 5.334213 5.287058 4.936521 5.475384 21 C 8.397920 6.367211 6.524138 6.143336 6.765163 22 C 9.284941 7.447089 7.593981 7.342801 7.879501 23 C 9.286148 7.636794 7.628243 7.536892 7.918284 24 C 8.403492 6.804567 6.607657 6.599924 6.859355 25 C 7.418937 5.607423 5.350679 5.237017 5.548716 26 C 3.205143 2.506590 1.523980 2.531173 3.006433 27 C 3.593381 3.568863 2.536984 3.623738 3.675331 28 C 4.221549 4.698876 3.806982 4.768851 4.683664 29 C 4.521237 5.054503 4.348132 5.121316 5.137270 30 C 4.213668 4.367950 3.843130 4.414485 4.679718 31 C 3.557990 3.090515 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181547 6.618923 7.568536 33 H 1.081515 2.856766 3.538041 4.810386 5.840138 34 H 4.350126 2.645665 1.931016 2.509191 3.071339 35 H 4.876532 2.762283 2.165304 1.092975 2.159884 36 H 8.138773 5.719099 5.868511 4.950107 5.679093 37 H 8.633240 6.514487 6.807199 6.304197 7.042453 38 H 10.123838 8.306795 8.554087 8.274230 8.860566 39 H 8.658486 7.269036 6.956801 7.080159 7.202022 40 H 6.865611 5.126957 4.638761 4.612707 4.771588 41 H 3.907236 3.820871 2.739721 3.875049 3.818977 42 H 5.344876 6.099529 5.431069 6.173095 6.106330 43 H 4.866541 5.044454 4.688200 5.085142 5.396908 44 H 2.735790 1.091203 2.188984 2.810384 4.234232 45 H 3.311973 1.091438 2.178579 2.765564 4.189097 46 H 6.001806 4.198311 2.769945 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758709 10.319310 6.777350 27 C 4.886683 7.252466 6.585224 10.595952 7.417494 28 C 6.136733 8.537700 7.935277 11.943191 8.798845 29 C 6.574811 8.974354 8.560528 12.967557 9.573615 30 C 5.854530 8.179452 7.946961 12.750074 9.092423 31 C 4.506644 6.814090 6.585690 11.490381 7.752084 32 H 6.803354 8.041438 7.146032 9.020399 7.254943 33 H 5.688017 7.593441 7.199366 11.312033 8.078414 34 H 2.488813 4.244440 3.228611 7.126991 3.829418 35 H 2.120834 4.259162 4.328747 9.803590 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818127 2.734844 2.724670 4.588556 2.160833 38 H 6.861861 5.068368 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636447 2.673582 3.405819 40 H 3.776325 4.027463 2.685805 4.597539 2.150717 41 H 4.924846 7.180332 6.336998 9.863356 6.983877 42 H 7.639942 10.041096 9.638632 13.992614 10.647018 43 H 6.488369 8.720215 8.631105 13.624534 9.850647 44 H 3.342804 5.069549 4.941389 9.816861 6.063082 45 H 2.571808 3.923452 3.505991 8.053138 4.429672 46 H 2.756897 4.791136 4.174002 8.553710 5.068468 47 H 2.695052 4.494721 4.395787 9.426828 5.581146 48 H 3.437681 5.711740 5.399112 10.229158 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038171 9.086523 9.048288 7.955099 6.740168 27 C 8.738890 9.656892 9.422249 8.215523 7.123195 28 C 10.120801 11.042771 10.790444 9.565362 8.493524 29 C 10.854726 11.875774 11.752169 10.585378 9.433399 30 C 10.305492 11.423939 11.461636 10.390995 9.153357 31 C 8.942561 10.082168 10.175555 9.153885 7.886939 32 H 8.055165 8.510816 8.220239 7.432482 6.915421 33 H 9.090232 10.064973 10.129840 9.235366 8.168662 34 H 5.154739 6.041349 5.872644 4.756453 3.573439 35 H 6.798247 8.069779 8.394588 7.545730 6.169668 36 H 2.924828 4.245389 5.261213 5.280072 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326508 9.129841 8.761533 7.499734 6.508666 42 H 11.934019 12.945464 12.795730 11.609562 10.477817 43 H 11.013556 12.184059 12.307450 11.285928 10.016268 44 H 7.009736 8.170522 8.489855 7.732949 6.498068 45 H 5.365043 6.456346 6.741782 6.029300 4.846817 46 H 6.425255 7.410917 7.280198 6.125149 4.893764 47 H 6.780478 7.934145 8.075845 7.110712 5.798462 48 H 7.825596 8.926428 8.915807 7.805243 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532925 5.462882 6.244178 7.014358 7.069404 33 H 3.045287 3.540252 3.908274 3.884772 3.429495 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022250 4.969788 5.021803 4.066062 36 H 7.287360 8.326459 9.605253 10.008536 9.167162 37 H 8.326610 9.166131 10.530116 11.147963 10.475008 38 H 10.060482 10.675865 12.061985 12.863602 12.365156 39 H 8.191635 8.269817 9.571504 10.685938 10.631847 40 H 5.930638 6.197855 7.548644 8.540447 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746694 3.990774 4.917904 4.969567 4.035301 45 H 3.457257 4.471175 5.688345 6.113847 5.417633 46 H 3.347400 3.694105 4.800145 5.516439 5.289832 47 H 4.007578 4.730945 5.656620 5.990076 5.435393 48 H 2.667837 3.178189 3.938663 4.280923 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375629 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967833 4.926370 0.000000 35 H 2.796748 7.125198 4.719852 3.514824 0.000000 36 H 7.805886 8.862648 8.517781 5.285146 5.201969 37 H 9.093495 8.520148 9.255217 5.683786 6.805548 38 H 11.009768 9.279437 10.905242 7.065408 8.938876 39 H 9.467419 7.467801 9.521376 5.037074 8.088456 40 H 7.143362 6.521136 7.581805 2.782657 5.628292 41 H 3.371846 5.124621 4.129553 3.185817 4.516367 42 H 3.388286 7.772659 4.646786 6.937084 6.028551 43 H 2.134559 7.862597 3.941949 6.556737 4.534208 44 H 2.799897 5.165123 2.693939 3.631324 2.579784 45 H 4.099207 4.604734 3.798465 2.526319 3.094649 46 H 4.288395 7.320207 6.177643 2.623582 3.062939 47 H 4.441998 8.546113 6.759282 3.893380 2.514761 48 H 3.111582 7.776568 5.647254 3.725140 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866420 10.171794 7.449308 5.535805 42 H 11.070748 12.231046 13.937637 11.671108 9.565536 43 H 9.656045 11.097376 13.092066 11.581027 9.260688 44 H 5.955545 7.009263 8.973145 8.261334 6.070354 45 H 4.829147 5.474939 7.277809 6.601010 4.538340 46 H 5.804343 6.860889 8.438113 6.353283 4.009179 47 H 5.388506 6.968753 8.867401 7.527487 5.133048 48 H 6.710705 8.105399 9.918123 8.070733 5.680613 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966887 4.506970 0.000000 45 H 4.552392 7.169273 6.066829 1.778052 0.000000 46 H 3.522591 6.479425 6.126629 4.755403 4.377774 47 H 4.895917 6.910536 6.020037 4.915166 4.848639 48 H 3.518305 5.183449 4.621829 4.442188 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899300388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000016 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 -0.000002894 -0.000001250 2 9 -0.000001004 -0.000001307 -0.000000232 3 9 0.000001016 0.000002873 0.000000914 4 8 0.000000345 0.000000879 0.000000216 5 7 -0.000002073 0.000000583 0.000000952 6 7 -0.000002232 0.000001637 0.000000980 7 7 -0.000002642 0.000002098 0.000001576 8 7 0.000000528 -0.000000901 -0.000000341 9 7 0.000001312 0.000001270 0.000000140 10 6 -0.000002547 0.000002220 0.000001807 11 6 -0.000002706 0.000001046 0.000001334 12 6 -0.000001216 -0.000000211 0.000000213 13 6 -0.000000100 0.000000031 -0.000000017 14 6 0.000000527 -0.000001099 -0.000000686 15 6 0.000001888 -0.000000851 -0.000000850 16 6 0.000000629 -0.000001646 -0.000000679 17 6 0.000000326 -0.000002652 -0.000001089 18 6 0.000000601 -0.000001481 -0.000000927 19 6 0.000001180 0.000000729 0.000000087 20 6 0.000000598 -0.000000938 -0.000000562 21 6 0.000000253 -0.000001340 -0.000000849 22 6 0.000000398 -0.000000850 -0.000000436 23 6 0.000000960 0.000000223 -0.000000163 24 6 0.000001354 0.000000713 -0.000000151 25 6 0.000000952 0.000000190 -0.000000218 26 6 -0.000000025 0.000000313 0.000000250 27 6 0.000000453 0.000001470 0.000000519 28 6 0.000000528 0.000001825 0.000000569 29 6 0.000000101 0.000001145 0.000000459 30 6 -0.000000479 0.000000083 0.000000149 31 6 -0.000000438 -0.000000289 0.000000078 32 1 -0.000002774 0.000002950 0.000001984 33 1 -0.000002613 0.000000826 0.000000970 34 1 0.000000519 0.000000509 0.000000067 35 1 0.000000079 -0.000001703 -0.000000768 36 1 0.000000006 -0.000003250 -0.000001338 37 1 -0.000000257 -0.000002201 -0.000000841 38 1 0.000000095 -0.000001221 -0.000000522 39 1 0.000001813 0.000001530 0.000000154 40 1 0.000001503 0.000000543 -0.000000172 41 1 0.000000875 0.000002008 0.000000580 42 1 0.000000113 0.000001487 0.000000576 43 1 -0.000000811 -0.000000472 0.000000032 44 1 -0.000001845 -0.000000845 0.000000073 45 1 -0.000001505 -0.000000607 0.000000162 46 1 0.000002244 -0.000000190 -0.000000700 47 1 0.000002246 -0.000001640 -0.000001277 48 1 0.000001927 -0.000000595 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003250 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000088 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 27 124 DE= -1.18D-11 DEPred=-9.13D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00205 0.00216 0.00276 0.00371 0.00565 Eigenvalues --- 0.00725 0.00928 0.01113 0.01494 0.01645 Eigenvalues --- 0.01803 0.01836 0.01924 0.02035 0.02103 Eigenvalues --- 0.02148 0.02153 0.02181 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02226 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02279 0.02338 0.02407 Eigenvalues --- 0.02494 0.02887 0.03157 0.03833 0.04583 Eigenvalues --- 0.04862 0.04959 0.05166 0.05470 0.05594 Eigenvalues --- 0.05664 0.05964 0.06686 0.07003 0.07317 Eigenvalues --- 0.07537 0.08399 0.08652 0.09398 0.12578 Eigenvalues --- 0.14314 0.15395 0.15574 0.15933 0.15975 Eigenvalues --- 0.15980 0.15988 0.15996 0.16000 0.16005 Eigenvalues --- 0.16013 0.16055 0.16185 0.17180 0.17964 Eigenvalues --- 0.19122 0.19900 0.21658 0.21965 0.22007 Eigenvalues --- 0.22426 0.22914 0.23131 0.23618 0.23785 Eigenvalues --- 0.24075 0.24618 0.24735 0.24797 0.24907 Eigenvalues --- 0.25048 0.25257 0.25844 0.26543 0.27205 Eigenvalues --- 0.27854 0.29406 0.30395 0.30573 0.30960 Eigenvalues --- 0.33359 0.33763 0.34399 0.34577 0.34657 Eigenvalues --- 0.34684 0.34716 0.34952 0.35375 0.35484 Eigenvalues --- 0.35500 0.35519 0.35550 0.35600 0.35613 Eigenvalues --- 0.35698 0.36003 0.36226 0.36573 0.37058 Eigenvalues --- 0.38687 0.39700 0.39829 0.42327 0.42562 Eigenvalues --- 0.42940 0.43873 0.45439 0.45825 0.46129 Eigenvalues --- 0.46929 0.47021 0.47220 0.47475 0.47732 Eigenvalues --- 0.48103 0.48934 0.49842 0.51085 0.52696 Eigenvalues --- 0.52881 0.53510 0.54208 0.56186 0.59920 Eigenvalues --- 0.64685 0.67923 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.61743382D-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: 0.27660 0.72340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 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 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.488378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947825 6.665230 2 9 0 -2.011081 10.803296 2.889623 3 9 0 2.350927 9.528676 -0.056995 4 8 0 1.107015 8.410699 4.442773 5 7 0 1.133996 11.171125 5.057318 6 7 0 2.182995 10.901968 5.860184 7 7 0 2.700888 12.556642 4.412167 8 7 0 -0.483138 7.355956 6.490742 9 7 0 3.712758 4.224475 12.038977 10 6 0 3.095347 11.756941 5.438397 11 6 0 1.461337 12.153716 4.199001 12 6 0 -0.086775 10.393096 5.138056 13 6 0 -0.044951 9.172882 4.182941 14 6 0 -1.330283 8.308144 4.366304 15 6 0 -1.303736 7.079564 3.447144 16 6 0 -1.463340 7.861025 5.798934 17 6 0 -2.194670 7.256136 8.036028 18 6 0 -0.876020 7.013158 7.769761 19 6 0 2.938083 4.697828 11.320207 20 6 0 0.107444 6.424294 8.696810 21 6 0 -0.143021 6.371697 10.074293 22 6 0 0.779580 5.803391 10.938320 23 6 0 1.975741 5.285392 10.427485 24 6 0 2.242380 5.340000 9.055143 25 6 0 1.310136 5.907397 8.199184 26 6 0 0.061344 9.664371 2.744312 27 6 0 1.175569 9.352823 1.966133 28 6 0 1.266260 9.841960 0.672077 29 6 0 0.287213 10.640515 0.103485 30 6 0 -0.829292 10.957353 0.870825 31 6 0 -0.919823 10.467441 2.162861 32 1 0 4.075961 11.809883 5.889615 33 1 0 0.773203 12.537896 3.458359 34 1 0 0.973109 7.974694 5.303978 35 1 0 -2.195469 8.928511 4.118935 36 1 0 -2.751172 7.051722 8.938617 37 1 0 -1.057119 6.792170 10.479409 38 1 0 0.584350 5.765809 12.003944 39 1 0 3.171344 4.937262 8.667604 40 1 0 1.505766 5.947166 7.133921 41 1 0 1.965750 8.735901 2.374019 42 1 0 0.400654 11.001990 -0.911399 43 1 0 -1.628457 11.578204 0.483462 44 1 0 -0.935165 11.038185 4.903923 45 1 0 -0.171136 10.053145 6.171765 46 1 0 -0.415893 6.478992 3.655732 47 1 0 -2.191679 6.465504 3.611390 48 1 0 -1.283270 7.386190 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455327 3.837409 5.507699 2.828134 0.000000 6 N 5.988034 5.140452 6.076770 3.061570 1.348124 7 N 7.641816 5.253095 5.409663 4.441870 2.188842 8 N 2.555499 5.214099 7.458251 2.799152 4.384671 9 N 9.343796 12.639379 13.277864 9.056307 10.180841 10 C 7.260738 5.786302 5.976509 4.017719 2.082138 11 C 6.583825 3.949150 5.078947 3.767644 1.345119 12 C 4.072395 2.987753 5.803290 2.416289 1.449873 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840160 15 C 3.723329 3.831103 5.624384 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272342 17 C 1.716941 6.253123 9.556355 5.014542 5.939686 18 C 2.539520 6.282456 8.831711 4.117572 5.355950 19 C 8.188670 11.525872 12.374271 8.027287 9.185972 20 C 3.984497 7.575437 9.555078 4.800186 6.068947 21 C 4.696625 8.645704 10.900885 6.118345 7.059413 22 C 6.071652 9.877670 11.715111 7.006954 7.970217 23 C 6.755329 10.156839 11.316825 6.807276 8.011808 24 C 6.293539 9.271093 10.029349 5.656165 7.156335 25 C 4.977572 7.949323 9.075318 4.518673 6.132632 26 C 5.240888 2.369221 3.620487 2.355820 2.961568 27 C 6.417435 3.620973 2.346366 2.650668 3.586555 28 C 7.575781 4.072179 1.343947 4.036336 4.584159 29 C 7.801994 3.615414 2.349650 4.947077 5.053618 30 C 6.869148 2.344334 3.607736 4.795158 4.628923 31 C 5.549274 1.353449 4.062862 3.679165 3.618179 32 H 8.066247 6.860412 6.598623 4.739456 3.123442 33 H 6.731430 3.329344 4.889001 4.256084 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209968 35 H 2.834519 2.249450 6.202283 3.358482 4.122526 36 H 2.452788 7.156282 10.634273 6.078244 6.865019 37 H 4.417688 8.637363 11.406974 6.613932 7.305840 38 H 6.771034 10.732353 12.757203 8.027449 8.819023 39 H 7.120634 9.728975 9.893069 5.845975 7.486388 40 H 4.918574 7.346039 8.077796 3.670188 5.633848 41 H 6.582426 4.511668 2.585862 2.263388 3.717825 42 H 8.834452 4.505964 2.589252 5.990066 6.015977 43 H 7.292117 2.556657 4.508675 5.761253 5.358826 44 H 4.094475 2.295685 6.139033 3.359589 2.079094 45 H 3.531360 3.836741 6.740424 2.705682 2.048229 46 H 4.207424 4.672382 5.544385 2.582668 5.136410 47 H 3.481118 4.401137 6.593583 3.918720 5.940849 48 H 4.619304 3.528040 4.881537 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442486 0.000000 9 N 9.225322 11.340948 7.628540 0.000000 10 C 1.319571 1.359510 5.769025 10.034285 0.000000 11 C 2.201634 1.320710 5.661410 11.375719 2.088905 12 C 2.435627 3.602626 3.348296 10.005551 3.475080 13 C 3.281254 4.363715 2.969709 10.016207 4.256172 14 C 4.615487 5.856806 2.477409 10.048807 5.712248 15 C 5.708838 6.853223 3.164374 10.350669 6.722713 16 C 4.748352 6.427498 1.301726 8.885641 6.007477 17 C 6.098389 8.074294 2.308077 7.753210 7.415471 18 C 5.303480 7.402562 1.381215 6.860018 6.611391 19 C 8.298998 10.466051 6.487999 1.157935 9.189749 20 C 5.692445 7.917690 2.466479 5.385868 6.926900 21 C 6.610024 8.854436 3.731793 4.830898 7.808931 22 C 7.331612 9.585848 4.877075 3.508269 8.429512 23 C 7.242176 9.464721 5.082446 2.596090 8.247754 24 C 6.414575 8.593449 4.250726 3.508515 7.415223 25 C 5.583775 7.777412 2.869307 4.832063 6.710147 26 C 3.967582 4.256074 4.434070 11.371723 4.565317 27 C 4.310266 4.309772 5.216405 11.584450 4.639176 28 C 5.374056 4.839001 6.564867 12.913090 5.452570 29 C 6.066460 5.297369 7.223492 13.976978 6.131339 30 C 5.828435 5.249858 6.683813 13.809037 6.074937 31 C 4.846286 4.746966 5.348139 12.568735 5.339807 32 H 2.099642 2.152052 6.401891 9.771641 1.080743 33 H 3.229944 2.150831 6.134024 12.303697 3.150048 34 H 3.215917 4.977428 1.977853 8.181078 4.339050 35 H 5.108565 6.101117 3.321217 10.943591 6.142779 36 H 6.974751 8.973174 3.350915 7.706357 8.280846 37 H 6.980403 9.174049 4.069002 5.637113 8.203885 38 H 8.165879 10.403375 5.836394 3.487674 9.236080 39 H 6.666046 8.739853 4.893265 3.488173 7.545964 40 H 5.160534 7.247167 2.520735 5.647836 6.257400 41 H 4.110036 4.392328 4.984848 10.808164 4.448943 42 H 7.002934 6.004030 8.298575 14.987227 6.939110 43 H 6.625225 5.927503 7.431457 14.701559 6.848186 44 H 3.264340 3.970947 4.034989 10.905908 4.128838 45 H 2.521808 4.196690 2.733847 9.136859 3.756416 46 H 5.583597 6.871997 2.968312 9.612877 6.585093 47 H 6.623976 7.853688 3.464490 10.531325 7.699994 48 H 6.029569 6.830817 4.169380 11.308691 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956869 2.518775 1.506668 2.483359 17 C 7.216333 4.762561 4.810560 3.914175 4.677906 18 C 6.681235 4.355773 4.268531 3.669722 4.344234 19 C 10.415499 8.933355 8.936731 8.922449 9.254773 20 C 7.408751 5.334215 5.287058 4.936520 5.475382 21 C 8.397902 6.367201 6.524131 6.143334 6.765164 22 C 9.284925 7.447081 7.593975 7.342799 7.879501 23 C 9.286145 7.636797 7.628243 7.536891 7.918281 24 C 8.403503 6.804580 6.607663 6.599924 6.859349 25 C 7.418950 5.607437 5.350687 5.237018 5.548710 26 C 3.205142 2.506589 1.523980 2.531172 3.006433 27 C 3.593378 3.568863 2.536984 3.623738 3.675331 28 C 4.221547 4.698875 3.806982 4.768851 4.683664 29 C 4.521238 5.054502 4.348131 5.121316 5.137270 30 C 4.213671 4.367949 3.843129 4.414485 4.679718 31 C 3.557993 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181547 6.618922 7.568535 33 H 1.081515 2.856766 3.538038 4.810386 5.840136 34 H 4.350122 2.645667 1.931016 2.509190 3.071337 35 H 4.876535 2.762283 2.165304 1.092975 2.159884 36 H 8.138768 5.719095 5.868509 4.950108 5.679095 37 H 8.633211 6.514467 6.807186 6.304193 7.042455 38 H 10.123813 8.306781 8.554078 8.274227 8.860567 39 H 8.658507 7.269056 6.956812 7.080161 7.202014 40 H 6.865638 5.126983 4.638777 4.612710 4.771578 41 H 3.907231 3.820871 2.739721 3.875049 3.818977 42 H 5.344877 6.099529 5.431068 6.173095 6.106330 43 H 4.866546 5.044453 4.688199 5.085142 5.396908 44 H 2.735790 1.091203 2.188984 2.810386 4.234233 45 H 3.311973 1.091438 2.178579 2.765563 4.189096 46 H 6.001802 4.198311 2.769945 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758708 10.319310 6.777349 27 C 4.886683 7.252465 6.585222 10.595950 7.417493 28 C 6.136732 8.537699 7.935276 11.943189 8.798843 29 C 6.574811 8.974353 8.560527 12.967556 9.573614 30 C 5.854530 8.179451 7.946960 12.750073 9.092423 31 C 4.506644 6.814089 6.585690 11.490381 7.752084 32 H 6.803349 8.041425 7.146022 9.020389 7.254933 33 H 5.688017 7.593439 7.199365 11.312031 8.078412 34 H 2.488812 4.244438 3.228609 7.126990 3.829417 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027460 2.685804 4.597540 2.150716 41 H 4.924846 7.180331 6.336997 9.863354 6.983876 42 H 7.639941 10.041095 9.638631 13.992612 10.647017 43 H 6.488369 8.720214 8.631104 13.624534 9.850647 44 H 3.342807 5.069550 4.941393 9.816867 6.063087 45 H 2.571806 3.923446 3.505991 8.053143 4.429675 46 H 2.756896 4.791138 4.174002 8.553706 5.068466 47 H 2.695052 4.494723 4.395786 9.426824 5.581144 48 H 3.437681 5.711742 5.399111 10.229154 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038164 9.086517 9.048287 7.955104 6.740175 27 C 8.738882 9.656885 9.422247 8.215528 7.123201 28 C 10.120794 11.042764 10.790442 9.565367 8.493529 29 C 10.854719 11.875767 11.752167 10.585382 9.433404 30 C 10.305486 11.423933 11.461636 10.391000 9.153363 31 C 8.942555 10.082163 10.175555 9.153891 7.886945 32 H 8.055135 8.510787 8.220229 7.432494 6.915434 33 H 9.090218 10.064960 10.129838 9.235376 8.168674 34 H 5.154731 6.041343 5.872643 4.756459 3.573447 35 H 6.798245 8.069777 8.394588 7.545731 6.169670 36 H 2.924832 4.245392 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129834 8.761531 7.499739 6.508672 42 H 11.934011 12.945457 12.795729 11.609567 10.477822 43 H 11.013550 12.184054 12.307449 11.285933 10.016274 44 H 7.009731 8.170518 8.489860 7.732963 6.498084 45 H 5.365032 6.456339 6.741787 6.029316 4.846836 46 H 6.425255 7.410916 7.280194 6.125141 4.893756 47 H 6.780481 7.934146 8.075840 7.110702 5.798452 48 H 7.825596 8.926427 8.915804 7.805238 6.523424 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532929 5.462887 6.244185 7.014367 7.069412 33 H 3.045284 3.540244 3.908266 3.884768 3.429496 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969788 5.021803 4.066062 36 H 7.287358 8.326458 9.605252 10.008536 9.167162 37 H 8.326597 9.166118 10.530103 11.147951 10.474997 38 H 10.060472 10.675855 12.061974 12.863591 12.365147 39 H 8.191645 8.269826 9.571513 10.685947 10.631856 40 H 5.930652 6.197868 7.548656 8.540459 8.353493 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990771 4.917901 4.969563 4.035297 45 H 3.457257 4.471176 5.688346 6.113846 5.417632 46 H 3.347399 3.694104 4.800145 5.516438 5.289832 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178189 3.938664 4.280923 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375634 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967830 4.926366 0.000000 35 H 2.796748 7.125199 4.719855 3.514823 0.000000 36 H 7.805885 8.862633 8.517779 5.285144 5.201969 37 H 9.093483 8.520104 9.255193 5.683774 6.805544 38 H 11.009759 9.279396 10.905222 7.065399 8.938873 39 H 9.467429 7.467830 9.521395 5.037084 8.088458 40 H 7.143375 6.521169 7.581829 2.782676 5.628295 41 H 3.371846 5.124625 4.129544 3.185817 4.516367 42 H 3.388286 7.772669 4.646782 6.937084 6.028551 43 H 2.134559 7.862605 3.941952 6.556737 4.534208 44 H 2.799893 5.165123 2.693940 3.631326 2.579786 45 H 4.099205 4.604734 3.798465 2.526323 3.094647 46 H 4.288395 7.320204 6.177639 2.623579 3.062939 47 H 4.441998 8.546111 6.759282 3.893378 2.514761 48 H 3.111583 7.776569 5.647253 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304609 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866408 10.171783 7.449318 5.535819 42 H 11.070747 12.231034 13.937626 11.671117 9.565547 43 H 9.656044 11.097365 13.092057 11.581036 9.260699 44 H 5.955546 7.009248 8.973136 8.261355 6.070380 45 H 4.829140 5.474917 7.277796 6.601034 4.538371 46 H 5.804346 6.860892 8.438114 6.353272 4.009166 47 H 5.388510 6.968761 8.867405 7.527473 5.133030 48 H 6.710707 8.105400 9.918123 8.070726 5.680606 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966883 4.506967 0.000000 45 H 4.552394 7.169273 6.066827 1.778052 0.000000 46 H 3.522591 6.479425 6.126628 4.755404 4.377774 47 H 4.895916 6.910536 6.020038 4.915168 4.848637 48 H 3.518305 5.183450 4.621830 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722479 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901062711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000010 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3134 816. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002954 -0.000001217 2 9 -0.000000994 -0.000001308 -0.000000255 3 9 0.000001005 0.000002859 0.000000906 4 8 0.000000422 0.000000854 0.000000210 5 7 -0.000002099 0.000000703 0.000000844 6 7 -0.000001976 0.000001408 0.000001198 7 7 -0.000002931 0.000002094 0.000001747 8 7 0.000000637 -0.000000836 -0.000000606 9 7 0.000001283 0.000001258 0.000000152 10 6 -0.000002582 0.000002254 0.000001578 11 6 -0.000002433 0.000001276 0.000001154 12 6 -0.000001419 -0.000000280 0.000000253 13 6 -0.000000104 -0.000000038 0.000000038 14 6 0.000000518 -0.000001106 -0.000000584 15 6 0.000001839 -0.000000862 -0.000000858 16 6 0.000000393 -0.000001537 -0.000000771 17 6 0.000000153 -0.000002596 -0.000001140 18 6 0.000000399 -0.000001521 -0.000000668 19 6 0.000001157 0.000000774 0.000000018 20 6 0.000000632 -0.000000912 -0.000000555 21 6 0.000000200 -0.000001455 -0.000000609 22 6 0.000000359 -0.000000907 -0.000000472 23 6 0.000000957 0.000000225 -0.000000197 24 6 0.000001401 0.000000770 -0.000000065 25 6 0.000001231 0.000000191 -0.000000261 26 6 -0.000000019 0.000000370 0.000000201 27 6 0.000000498 0.000001452 0.000000458 28 6 0.000000529 0.000001834 0.000000573 29 6 0.000000068 0.000001150 0.000000479 30 6 -0.000000437 0.000000092 0.000000151 31 6 -0.000000489 -0.000000252 0.000000001 32 1 -0.000002808 0.000002908 0.000001975 33 1 -0.000002598 0.000000803 0.000001049 34 1 0.000000512 0.000000541 0.000000089 35 1 0.000000119 -0.000001736 -0.000000747 36 1 0.000000040 -0.000003267 -0.000001353 37 1 -0.000000291 -0.000002280 -0.000000858 38 1 0.000000040 -0.000001298 -0.000000548 39 1 0.000001841 0.000001609 0.000000144 40 1 0.000001537 0.000000610 -0.000000197 41 1 0.000000859 0.000001996 0.000000593 42 1 0.000000113 0.000001481 0.000000581 43 1 -0.000000809 -0.000000467 0.000000040 44 1 -0.000001836 -0.000000884 0.000000138 45 1 -0.000001476 -0.000000581 0.000000185 46 1 0.000002247 -0.000000201 -0.000000708 47 1 0.000002275 -0.000001624 -0.000001295 48 1 0.000001929 -0.000000612 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000052 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 27 125 DE= 1.36D-11 DEPred=-2.49D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00215 0.00272 0.00322 0.00530 0.00610 Eigenvalues --- 0.00726 0.00933 0.01044 0.01499 0.01645 Eigenvalues --- 0.01803 0.01816 0.01921 0.02023 0.02102 Eigenvalues --- 0.02148 0.02153 0.02180 0.02198 0.02202 Eigenvalues --- 0.02210 0.02211 0.02225 0.02235 0.02251 Eigenvalues --- 0.02258 0.02270 0.02280 0.02338 0.02409 Eigenvalues --- 0.02495 0.02908 0.03159 0.03848 0.04581 Eigenvalues --- 0.04858 0.04970 0.05181 0.05417 0.05584 Eigenvalues --- 0.05660 0.05961 0.06676 0.06926 0.07201 Eigenvalues --- 0.07555 0.08401 0.08656 0.09362 0.12574 Eigenvalues --- 0.14148 0.15398 0.15484 0.15933 0.15975 Eigenvalues --- 0.15978 0.15987 0.15994 0.16001 0.16005 Eigenvalues --- 0.16013 0.16048 0.16169 0.17186 0.17964 Eigenvalues --- 0.19041 0.19801 0.21505 0.21962 0.22001 Eigenvalues --- 0.22547 0.22908 0.23161 0.23611 0.23791 Eigenvalues --- 0.24074 0.24626 0.24716 0.24790 0.24903 Eigenvalues --- 0.25047 0.25237 0.25846 0.26521 0.27203 Eigenvalues --- 0.27728 0.29427 0.30328 0.30417 0.30875 Eigenvalues --- 0.33367 0.33582 0.34362 0.34578 0.34611 Eigenvalues --- 0.34684 0.34709 0.34951 0.35375 0.35474 Eigenvalues --- 0.35493 0.35515 0.35550 0.35556 0.35606 Eigenvalues --- 0.35698 0.36002 0.36163 0.36559 0.36981 Eigenvalues --- 0.38688 0.39700 0.39760 0.42284 0.42550 Eigenvalues --- 0.42938 0.43878 0.45440 0.45825 0.46134 Eigenvalues --- 0.46835 0.47001 0.47185 0.47346 0.47702 Eigenvalues --- 0.48100 0.48914 0.49439 0.50568 0.52304 Eigenvalues --- 0.52697 0.53509 0.54173 0.56186 0.59917 Eigenvalues --- 0.64660 0.67836 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.81407397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15355577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 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-0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.511098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947810 6.665227 2 9 0 -2.011080 10.803307 2.889624 3 9 0 2.350915 9.528660 -0.057001 4 8 0 1.107007 8.410693 4.442768 5 7 0 1.134009 11.171112 5.057321 6 7 0 2.182999 10.901950 5.860197 7 7 0 2.700922 12.556607 4.412173 8 7 0 -0.483142 7.355966 6.490744 9 7 0 3.712773 4.224507 12.038978 10 6 0 3.095364 11.756908 5.438411 11 6 0 1.461368 12.153694 4.198999 12 6 0 -0.086771 10.393096 5.138055 13 6 0 -0.044956 9.172882 4.182940 14 6 0 -1.330292 8.308152 4.366307 15 6 0 -1.303757 7.079574 3.447142 16 6 0 -1.463347 7.861028 5.798935 17 6 0 -2.194677 7.256122 8.036025 18 6 0 -0.876024 7.013158 7.769760 19 6 0 2.938095 4.697854 11.320208 20 6 0 0.107443 6.424299 8.696810 21 6 0 -0.143044 6.371654 10.074287 22 6 0 0.779561 5.803354 10.938313 23 6 0 1.975749 5.285412 10.427485 24 6 0 2.242410 5.340069 9.055149 25 6 0 1.310162 5.907458 8.199190 26 6 0 0.061339 9.664370 2.744311 27 6 0 1.175560 9.352815 1.966129 28 6 0 1.266252 9.841950 0.672073 29 6 0 0.287208 10.640511 0.103482 30 6 0 -0.829294 10.957356 0.870824 31 6 0 -0.919825 10.467445 2.162861 32 1 0 4.075976 11.809842 5.889636 33 1 0 0.773244 12.537877 3.458350 34 1 0 0.973102 7.974692 5.303976 35 1 0 -2.195476 8.928525 4.118943 36 1 0 -2.751180 7.051701 8.938611 37 1 0 -1.057164 6.792082 10.479399 38 1 0 0.584313 5.765734 12.003933 39 1 0 3.171396 4.937373 8.667616 40 1 0 1.505811 5.947264 7.133932 41 1 0 1.965738 8.735888 2.374014 42 1 0 0.400649 11.001985 -0.911402 43 1 0 -1.628456 11.578212 0.483463 44 1 0 -0.935154 11.038194 4.903920 45 1 0 -0.171137 10.053146 6.171764 46 1 0 -0.415916 6.478997 3.655722 47 1 0 -2.191702 6.465518 3.611392 48 1 0 -1.283298 7.386203 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660343 4.226029 4.800529 0.000000 5 N 5.455344 3.837417 5.507703 2.828130 0.000000 6 N 5.988041 5.140460 6.076788 3.061572 1.348124 7 N 7.641834 5.253111 5.409666 4.441859 2.188842 8 N 2.555499 5.214098 7.458247 2.799147 4.384658 9 N 9.343797 12.639374 13.277854 9.056300 10.180810 10 C 7.260748 5.786315 5.976525 4.017714 2.082138 11 C 6.583848 3.949165 5.078940 3.767632 1.345119 12 C 4.072414 2.987754 5.803290 2.416289 1.449873 13 C 4.022153 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723318 3.831098 5.624382 2.928298 5.027531 16 C 1.734084 4.173859 7.184816 2.957708 4.272342 17 C 1.716941 6.253133 9.556354 5.014543 5.939695 18 C 2.539520 6.282460 8.831709 4.117571 5.355945 19 C 8.188672 11.525867 12.374262 8.027281 9.185943 20 C 3.984498 7.575437 9.555073 4.800183 6.068933 21 C 4.696624 8.645720 10.900895 6.118358 7.059434 22 C 6.071651 9.877682 11.715118 7.006964 7.970228 23 C 6.755330 10.156835 11.316817 6.807270 8.011782 24 C 6.293541 9.271076 10.029325 5.656141 7.156274 25 C 4.977575 7.949306 9.075294 4.518646 6.132571 26 C 5.240895 2.369222 3.620487 2.355819 2.961572 27 C 6.417438 3.620973 2.346366 2.650667 3.586558 28 C 7.575784 4.072179 1.343947 4.036335 4.584164 29 C 7.801999 3.615414 2.349650 4.947076 5.053625 30 C 6.869157 2.344334 3.607736 4.795158 4.628931 31 C 5.549284 1.353449 4.062862 3.679164 3.618187 32 H 8.066254 6.860425 6.598646 4.739454 3.123442 33 H 6.731458 3.329360 4.888980 4.256069 2.134223 34 H 4.164957 4.768175 5.749196 0.974528 3.209958 35 H 2.834521 2.249452 6.202285 3.358483 4.122526 36 H 2.452787 7.156293 10.634272 6.078245 6.865032 37 H 4.417685 8.637393 11.406998 6.613959 7.305893 38 H 6.771032 10.732372 12.757219 8.027467 8.819053 39 H 7.120638 9.728947 9.893030 5.845938 7.486299 40 H 4.918579 7.346007 8.077754 3.670135 5.633750 41 H 6.582427 4.511668 2.585862 2.263386 3.717825 42 H 8.834458 4.505964 2.589252 5.990065 6.015985 43 H 7.292128 2.556657 4.508675 5.761253 5.358836 44 H 4.094504 2.295686 6.139029 3.359589 2.079094 45 H 3.531376 3.836739 6.740426 2.705685 2.048228 46 H 4.207414 4.672377 5.544376 2.582670 5.136408 47 H 3.481099 4.401135 6.593581 3.918721 5.940849 48 H 4.619293 3.528031 4.881538 3.307605 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481060 6.442468 0.000000 9 N 9.225280 11.340895 7.628541 0.000000 10 C 1.319571 1.359510 5.769004 10.034229 0.000000 11 C 2.201634 1.320710 5.661396 11.375680 2.088905 12 C 2.435626 3.602626 3.348289 10.005537 3.475080 13 C 3.281257 4.363713 2.969706 10.016201 4.256173 14 C 4.615486 5.856805 2.477410 10.048809 5.712247 15 C 5.708840 6.853221 3.164383 10.350683 6.722714 16 C 4.748346 6.427496 1.301726 8.885642 6.007470 17 C 6.098388 8.074301 2.308076 7.753212 7.415471 18 C 5.303466 7.402551 1.381215 6.860019 6.611375 19 C 8.298957 10.466002 6.487999 1.157935 9.189696 20 C 5.692421 7.917667 2.466479 5.385868 6.926871 21 C 6.610038 8.854452 3.731797 4.830898 7.808943 22 C 7.331615 9.585852 4.877078 3.508269 8.429512 23 C 7.242138 9.464678 5.082446 2.596090 8.247706 24 C 6.414497 8.593363 4.250723 3.508515 7.415130 25 C 5.583697 7.777332 2.869303 4.832063 6.710060 26 C 3.967593 4.256078 4.434067 11.371716 4.565327 27 C 4.310280 4.309773 5.216401 11.584441 4.639187 28 C 5.374073 4.839007 6.564864 12.913082 5.452586 29 C 6.066477 5.297382 7.223489 13.976969 6.131358 30 C 5.828449 5.249874 6.683811 13.809029 6.074955 31 C 4.846298 4.746979 5.348137 12.568728 5.339821 32 H 2.099642 2.152052 6.401867 9.771572 1.080743 33 H 3.229944 2.150831 6.134014 12.303663 3.150048 34 H 3.215909 4.977411 1.977849 8.181072 4.339036 35 H 5.108563 6.101121 3.321216 10.943590 6.142780 36 H 6.974752 8.973185 3.350915 7.706361 8.280849 37 H 6.980451 9.174105 4.069009 5.637112 8.203935 38 H 8.165905 10.403404 5.836398 3.487675 9.236104 39 H 6.665936 8.739729 4.893261 3.488173 7.545833 40 H 5.160416 7.247046 2.520727 5.647836 6.257270 41 H 4.110048 4.392321 4.984844 10.808156 4.448949 42 H 7.002952 6.004046 8.298573 14.987219 6.939131 43 H 6.625239 5.927523 7.431456 14.701552 6.848206 44 H 3.264338 3.970949 4.034988 10.905898 4.128838 45 H 2.521805 4.196689 2.733839 9.136848 3.756414 46 H 5.583599 6.871990 2.968323 9.612896 6.585090 47 H 6.623976 7.853687 3.464498 10.531342 7.699993 48 H 6.029576 6.830818 4.169387 11.308706 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956872 2.518776 1.506668 2.483359 17 C 7.216346 4.762574 4.810565 3.914174 4.677900 18 C 6.681231 4.355775 4.268531 3.669723 4.344237 19 C 10.415463 8.933343 8.936725 8.922451 9.254786 20 C 7.408736 5.334211 5.287055 4.936521 5.475389 21 C 8.397923 6.367224 6.524145 6.143339 6.765165 22 C 9.284935 7.447097 7.593985 7.342804 7.879505 23 C 9.286114 7.636786 7.628238 7.536892 7.918293 24 C 8.403434 6.804543 6.607642 6.599922 6.859368 25 C 7.418884 5.607399 5.350664 5.237015 5.548729 26 C 3.205142 2.506589 1.523979 2.531172 3.006431 27 C 3.593371 3.568863 2.536984 3.623737 3.675329 28 C 4.221545 4.698875 3.806981 4.768851 4.683661 29 C 4.521243 5.054503 4.348131 5.121316 5.137266 30 C 4.213681 4.367950 3.843130 4.414485 4.679714 31 C 3.558002 3.090515 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538032 4.810387 5.840131 34 H 4.350107 2.645664 1.931016 2.509192 3.071344 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138784 5.719111 5.868514 4.950107 5.679088 37 H 8.633267 6.514516 6.807214 6.304202 7.042450 38 H 10.123845 8.306811 8.554096 8.274233 8.860567 39 H 8.658407 7.269000 6.956779 7.080156 7.202039 40 H 6.865535 5.126916 4.638733 4.612703 4.771606 41 H 3.907219 3.820871 2.739721 3.875049 3.818976 42 H 5.344882 6.099529 5.431068 6.173095 6.106325 43 H 4.866560 5.044454 4.688200 5.085142 5.396903 44 H 2.735794 1.091202 2.188984 2.810390 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001794 4.198312 2.769943 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024234 2.501925 3.721202 1.401056 22 C 5.973095 4.402261 3.774164 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939395 3.765115 2.454976 2.421167 25 C 4.155720 3.758912 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758708 10.319303 6.777347 27 C 4.886682 7.252466 6.585221 10.595942 7.417489 28 C 6.136732 8.537700 7.935274 11.943181 8.798840 29 C 6.574812 8.974357 8.560527 12.967548 9.573611 30 C 5.854532 8.179456 7.946962 12.750067 9.092421 31 C 4.506646 6.814095 6.585691 11.490375 7.752083 32 H 6.803341 8.041420 7.146002 9.020324 7.254898 33 H 5.688021 7.593458 7.199366 11.312000 8.078402 34 H 2.488812 4.244439 3.228608 7.126985 3.829413 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601549 2.936636 37 H 4.818130 2.734839 2.724671 4.588556 2.160833 38 H 6.861863 5.068366 4.649395 2.673600 3.405610 39 H 6.185299 5.879646 4.636447 2.673582 3.405820 40 H 3.776322 4.027468 2.685805 4.597539 2.150717 41 H 4.924844 7.180329 6.336994 9.863345 6.983871 42 H 7.639942 10.041098 9.638631 13.992604 10.647014 43 H 6.488371 8.720222 8.631107 13.624528 9.850646 44 H 3.342816 5.069571 4.941402 9.816859 6.063089 45 H 2.571806 3.923459 3.505993 8.053133 4.429672 46 H 2.756898 4.791134 4.174007 8.553724 5.068477 47 H 2.695051 4.494713 4.395787 9.426839 5.581151 48 H 3.437681 5.711737 5.399114 10.229168 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038177 9.086526 9.048282 7.955083 6.740152 27 C 8.738894 9.656893 9.422240 8.215505 7.123177 28 C 10.120805 11.042772 10.790435 9.565344 8.493506 29 C 10.854732 11.875776 11.752161 10.585360 9.433383 30 C 10.305500 11.423943 11.461631 10.390980 9.153343 31 C 8.942569 10.082173 10.175550 9.153871 7.886925 32 H 8.055142 8.510780 8.220171 7.432389 6.915338 33 H 9.090242 10.064973 10.129813 9.235316 8.168617 34 H 5.154743 6.041351 5.872638 4.756437 3.573420 35 H 6.798249 8.069780 8.394587 7.545727 6.169665 36 H 2.924824 4.245387 5.261215 5.280077 4.283753 37 H 1.084662 2.135824 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392105 2.145307 1.083807 41 H 8.326510 9.129841 8.761523 7.499714 6.508646 42 H 11.934024 12.945466 12.795722 11.609545 10.477800 43 H 11.013564 12.184064 12.307445 11.285914 10.016255 44 H 7.009759 8.170538 8.489854 7.732933 6.498053 45 H 5.365059 6.456358 6.741778 6.029281 4.846796 46 H 6.425259 7.410924 7.280211 6.125167 4.893782 47 H 6.780474 7.934144 8.075854 7.110730 5.798481 48 H 7.825599 8.926433 8.915816 7.805256 6.523441 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244207 7.014391 7.069433 33 H 3.045276 3.540226 3.908250 3.884761 3.429499 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743045 4.022253 4.969791 5.021806 4.066065 36 H 7.287363 8.326459 9.605254 10.008539 9.167168 37 H 8.326625 9.166143 10.530129 11.147977 10.475025 38 H 10.060490 10.675872 12.061991 12.863609 12.365166 39 H 8.191611 8.269789 9.571476 10.685912 10.631823 40 H 5.930611 6.197825 7.548616 8.540421 8.353458 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035295 45 H 3.457257 4.471177 5.688347 6.113846 5.417631 46 H 3.347393 3.694097 4.800136 5.516429 5.289824 47 H 4.007577 4.730944 5.656619 5.990075 5.435391 48 H 2.667836 3.178191 3.938663 4.280919 3.910815 31 32 33 34 35 31 C 0.000000 32 H 6.375650 0.000000 33 H 2.971777 4.165241 0.000000 34 H 4.434365 4.967816 4.926351 0.000000 35 H 2.796751 7.125198 4.719862 3.514824 0.000000 36 H 7.805892 8.862630 8.517802 5.285145 5.201968 37 H 9.093512 8.520150 9.255252 5.683798 6.805553 38 H 11.009778 9.279417 10.905256 7.065414 8.938878 39 H 9.467397 7.467681 9.521305 5.037050 8.088451 40 H 7.143339 6.521030 7.581737 2.782622 5.628286 41 H 3.371846 5.124637 4.129522 3.185816 4.516369 42 H 3.388286 7.772695 4.646776 6.937083 6.028555 43 H 2.134559 7.862627 3.941963 6.556737 4.534211 44 H 2.799891 5.165123 2.693946 3.631326 2.579788 45 H 4.099204 4.604731 3.798468 2.526324 3.094639 46 H 4.288389 7.320203 6.177628 2.623588 3.062939 47 H 4.441997 8.546110 6.759281 3.893383 2.514762 48 H 3.111577 7.776577 5.647246 3.725147 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304587 0.000000 38 H 4.709079 2.464151 0.000000 39 H 6.294500 4.960164 4.302347 0.000000 40 H 4.753801 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866431 10.171799 7.449279 5.535773 42 H 11.070751 12.231061 13.937644 11.671081 9.565510 43 H 9.656052 11.097394 13.092077 11.581005 9.260667 44 H 5.955570 7.009302 8.973171 8.261305 6.070324 45 H 4.829155 5.474971 7.277830 6.600980 4.538303 46 H 5.804340 6.860888 8.438117 6.353305 4.009204 47 H 5.388496 6.968741 8.867395 7.527513 5.133077 48 H 6.710700 8.105398 9.918126 8.070750 5.680630 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506965 0.000000 45 H 4.552396 7.169273 6.066825 1.778052 0.000000 46 H 3.522585 6.479415 6.126620 4.755406 4.377776 47 H 4.895916 6.910534 6.020036 4.915172 4.848635 48 H 3.518310 5.183445 4.621821 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904505154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000015 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3093 1484. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000002885 -0.000001279 2 9 -0.000000938 -0.000001332 -0.000000258 3 9 0.000001072 0.000002866 0.000000845 4 8 0.000000423 0.000000834 0.000000283 5 7 -0.000001897 0.000001038 0.000000713 6 7 -0.000002023 0.000001228 0.000000986 7 7 -0.000003027 0.000002176 0.000001420 8 7 0.000000543 -0.000001054 -0.000000217 9 7 0.000001305 0.000001233 0.000000176 10 6 -0.000002599 0.000002222 0.000001991 11 6 -0.000002731 0.000001028 0.000001322 12 6 -0.000001357 -0.000000369 0.000000261 13 6 -0.000000092 0.000000092 -0.000000022 14 6 0.000000643 -0.000001074 -0.000000664 15 6 0.000001833 -0.000000869 -0.000000862 16 6 0.000000399 -0.000001503 -0.000000732 17 6 0.000000330 -0.000002676 -0.000001109 18 6 0.000000620 -0.000001483 -0.000000831 19 6 0.000001127 0.000000808 -0.000000017 20 6 0.000000567 -0.000000885 -0.000000551 21 6 0.000000246 -0.000001350 -0.000000886 22 6 0.000000421 -0.000000822 -0.000000456 23 6 0.000000975 0.000000189 -0.000000133 24 6 0.000001315 0.000000697 -0.000000147 25 6 0.000001019 0.000000183 -0.000000189 26 6 -0.000000018 0.000000421 0.000000075 27 6 0.000000478 0.000001473 0.000000478 28 6 0.000000452 0.000001793 0.000000740 29 6 0.000000116 0.000001189 0.000000375 30 6 -0.000000471 0.000000076 0.000000205 31 6 -0.000000467 -0.000000319 0.000000097 32 1 -0.000002728 0.000002947 0.000001981 33 1 -0.000002468 0.000000787 0.000001118 34 1 0.000000468 0.000000546 0.000000089 35 1 0.000000086 -0.000001713 -0.000000766 36 1 0.000000019 -0.000003266 -0.000001337 37 1 -0.000000234 -0.000002195 -0.000000824 38 1 0.000000089 -0.000001222 -0.000000508 39 1 0.000001819 0.000001514 0.000000146 40 1 0.000001512 0.000000517 -0.000000173 41 1 0.000000824 0.000002045 0.000000558 42 1 0.000000110 0.000001487 0.000000566 43 1 -0.000000827 -0.000000465 0.000000024 44 1 -0.000001868 -0.000000900 0.000000095 45 1 -0.000001476 -0.000000552 0.000000196 46 1 0.000002249 -0.000000189 -0.000000703 47 1 0.000002254 -0.000001638 -0.000001294 48 1 0.000001937 -0.000000628 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000090 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 27 126 DE= 9.09D-12 DEPred=-2.51D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.95008407D-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: 0.38024 0.61976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 -0.00000 0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 0.00000 1.92874 A36 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0.00000 -0.88182 D7 -2.98005 -0.00000 0.00000 -0.00000 0.00000 -2.98004 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 -0.00000 0.00000 -0.00000 -0.00741 D11 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 -0.00000 -0.00000 -0.00000 -0.00000 -3.07927 D13 0.07109 -0.00000 -0.00000 -0.00000 -0.00000 0.07108 D14 -1.57164 0.00000 0.00000 0.00000 0.00001 -1.57164 D15 2.57336 0.00000 0.00001 0.00000 0.00001 2.57337 D16 0.52075 0.00000 0.00001 0.00000 0.00001 0.52076 D17 1.49334 0.00000 0.00001 0.00000 0.00001 1.49335 D18 -0.64485 0.00000 0.00001 0.00000 0.00001 -0.64484 D19 -2.69746 0.00000 0.00001 0.00000 0.00001 -2.69745 D20 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 -0.00000 -0.00000 0.00000 0.00000 3.13163 D22 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D23 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 -0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12764 -0.00000 -0.00000 -0.00000 -0.00000 -3.12764 D28 0.01258 0.00000 0.00000 -0.00000 0.00000 0.01259 D29 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D30 0.94849 0.00000 0.00001 0.00000 0.00001 0.94850 D31 3.07546 0.00000 0.00000 0.00000 0.00001 3.07546 D32 -1.09211 0.00000 0.00000 0.00000 0.00001 -1.09210 D33 3.06904 0.00000 0.00000 0.00000 0.00001 3.06905 D34 -1.08718 0.00000 0.00000 0.00000 0.00001 -1.08717 D35 1.02845 0.00000 0.00000 0.00000 0.00001 1.02845 D36 -1.10900 0.00000 0.00000 0.00000 0.00001 -1.10899 D37 1.01796 -0.00000 0.00000 0.00000 0.00001 1.01797 D38 3.13359 -0.00000 0.00000 0.00000 0.00001 3.13359 D39 -1.01008 -0.00000 0.00000 0.00000 0.00000 -1.01008 D40 1.11298 0.00000 0.00000 0.00000 0.00000 1.11298 D41 -3.10543 -0.00000 0.00000 0.00000 0.00000 -3.10543 D42 -3.12566 -0.00000 0.00000 0.00000 0.00000 -3.12566 D43 -1.00260 0.00000 0.00000 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D80 3.11199 -0.00000 -0.00000 0.00000 -0.00000 3.11199 D81 -3.13256 0.00000 0.00000 -0.00000 0.00000 -3.13256 D82 0.00116 -0.00000 0.00000 -0.00000 0.00000 0.00116 D83 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00790 D84 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 -0.00000 0.00000 -0.00000 0.00694 D86 3.13933 -0.00000 -0.00000 0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 0.00000 -0.00000 0.00000 -3.11656 D88 0.01583 0.00000 0.00000 -0.00000 0.00000 0.01583 D89 3.13868 0.00000 -0.00000 -0.00000 -0.00000 3.13868 D90 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D91 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 -0.00000 0.00000 -3.13151 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D94 0.00308 0.00000 0.00000 -0.00000 0.00000 0.00308 D95 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.958879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947818 6.665228 2 9 0 -2.011078 10.803302 2.889626 3 9 0 2.350920 9.528670 -0.056999 4 8 0 1.107013 8.410694 4.442769 5 7 0 1.134003 11.171118 5.057318 6 7 0 2.183001 10.901957 5.860183 7 7 0 2.700899 12.556631 4.412168 8 7 0 -0.483139 7.355958 6.490743 9 7 0 3.712762 4.224490 12.038980 10 6 0 3.095356 11.756928 5.438397 11 6 0 1.461347 12.153709 4.199002 12 6 0 -0.086771 10.393094 5.138056 13 6 0 -0.044952 9.172880 4.182940 14 6 0 -1.330286 8.308146 4.366305 15 6 0 -1.303744 7.079567 3.447142 16 6 0 -1.463342 7.861025 5.798934 17 6 0 -2.194673 7.256130 8.036026 18 6 0 -0.876022 7.013158 7.769760 19 6 0 2.938087 4.697840 11.320210 20 6 0 0.107443 6.424296 8.696810 21 6 0 -0.143032 6.371679 10.074291 22 6 0 0.779571 5.803376 10.938318 23 6 0 1.975743 5.285401 10.427486 24 6 0 2.242392 5.340029 9.055147 25 6 0 1.310147 5.907423 8.199187 26 6 0 0.061343 9.664370 2.744312 27 6 0 1.175565 9.352819 1.966130 28 6 0 1.266256 9.841957 0.672075 29 6 0 0.287210 10.640516 0.103485 30 6 0 -0.829293 10.957356 0.870827 31 6 0 -0.919823 10.467443 2.162863 32 1 0 4.075971 11.809866 5.889615 33 1 0 0.773213 12.537893 3.458361 34 1 0 0.973107 7.974690 5.303975 35 1 0 -2.195471 8.928516 4.118937 36 1 0 -2.751176 7.051714 8.938614 37 1 0 -1.057140 6.792133 10.479405 38 1 0 0.584332 5.765778 12.003940 39 1 0 3.171366 4.937309 8.667611 40 1 0 1.505786 5.947207 7.133927 41 1 0 1.965744 8.735894 2.374014 42 1 0 0.400651 11.001991 -0.911399 43 1 0 -1.628456 11.578211 0.483466 44 1 0 -0.935159 11.038185 4.903924 45 1 0 -0.171132 10.053142 6.171765 46 1 0 -0.415902 6.478992 3.655727 47 1 0 -2.191689 6.465509 3.611389 48 1 0 -1.283281 7.386195 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828577 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455335 3.837409 5.507700 2.828134 0.000000 6 N 5.988040 5.140452 6.076772 3.061570 1.348124 7 N 7.641824 5.253097 5.409667 4.441870 2.188842 8 N 2.555499 5.214097 7.458250 2.799151 4.384666 9 N 9.343796 12.639375 13.277864 9.056305 10.180828 10 C 7.260744 5.786303 5.976512 4.017719 2.082138 11 C 6.583833 3.949152 5.078949 3.767644 1.345119 12 C 4.072402 2.987753 5.803290 2.416289 1.449873 13 C 4.022148 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840160 15 C 3.723325 3.831102 5.624383 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272343 17 C 1.716941 6.253125 9.556355 5.014543 5.939691 18 C 2.539520 6.282456 8.831712 4.117573 5.355948 19 C 8.188671 11.525868 12.374270 8.027285 9.185960 20 C 3.984498 7.575435 9.555078 4.800186 6.068942 21 C 4.696625 8.645708 10.900891 6.118351 7.059423 22 C 6.071652 9.877672 11.715117 7.006959 7.970222 23 C 6.755330 10.156835 11.316825 6.807274 8.011798 24 C 6.293540 9.271084 10.029342 5.656156 7.156309 25 C 4.977574 7.949315 9.075311 4.518662 6.132606 26 C 5.240890 2.369221 3.620487 2.355820 2.961569 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584160 29 C 7.801995 3.615414 2.349650 4.947077 5.053619 30 C 6.869150 2.344334 3.607736 4.795158 4.628924 31 C 5.549277 1.353449 4.062862 3.679165 3.618180 32 H 8.066254 6.860413 6.598626 4.739456 3.123442 33 H 6.731438 3.329346 4.889002 4.256085 2.134222 34 H 4.164957 4.768174 5.749198 0.974528 3.209966 35 H 2.834520 2.249450 6.202283 3.358482 4.122526 36 H 2.452788 7.156284 10.634273 6.078245 6.865025 37 H 4.417686 8.637373 11.406986 6.613944 7.305864 38 H 6.771033 10.732358 12.757212 8.027458 8.819036 39 H 7.120636 9.728962 9.893056 5.845960 7.486350 40 H 4.918576 7.346024 8.077781 3.670166 5.633807 41 H 6.582427 4.511668 2.585862 2.263387 3.717826 42 H 8.834453 4.505964 2.589252 5.990066 6.015978 43 H 7.292120 2.556657 4.508675 5.761253 5.358827 44 H 4.094484 2.295685 6.139032 3.359589 2.079094 45 H 3.531368 3.836740 6.740425 2.705682 2.048229 46 H 4.207419 4.672382 5.544383 2.582669 5.136410 47 H 3.481110 4.401137 6.593582 3.918720 5.940849 48 H 4.619300 3.528038 4.881536 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481074 6.442481 0.000000 9 N 9.225306 11.340930 7.628540 0.000000 10 C 1.319571 1.359510 5.769020 10.034266 0.000000 11 C 2.201634 1.320710 5.661406 11.375704 2.088905 12 C 2.435627 3.602626 3.348292 10.005542 3.475080 13 C 3.281254 4.363716 2.969708 10.016204 4.256173 14 C 4.615487 5.856806 2.477409 10.048808 5.712248 15 C 5.708838 6.853224 3.164378 10.350675 6.722714 16 C 4.748352 6.427499 1.301726 8.885642 6.007476 17 C 6.098392 8.074298 2.308076 7.753211 7.415475 18 C 5.303478 7.402560 1.381215 6.860018 6.611388 19 C 8.298983 10.466035 6.487999 1.157935 9.189731 20 C 5.692438 7.917683 2.466479 5.385868 6.926893 21 C 6.610034 8.854445 3.731795 4.830898 7.808941 22 C 7.331617 9.585854 4.877076 3.508269 8.429517 23 C 7.242162 9.464707 5.082446 2.596090 8.247739 24 C 6.414543 8.593417 4.250725 3.508515 7.415188 25 C 5.583744 7.777382 2.869305 4.832063 6.710115 26 C 3.967583 4.256076 4.434069 11.371720 4.565319 27 C 4.310268 4.309775 5.216404 11.584448 4.639178 28 C 5.374058 4.839004 6.564866 12.913089 5.452573 29 C 6.066462 5.297372 7.223491 13.976976 6.131342 30 C 5.828436 5.249860 6.683812 13.809034 6.074939 31 C 4.846287 4.746968 5.348137 12.568731 5.339809 32 H 2.099642 2.152052 6.401885 9.771619 1.080743 33 H 3.229944 2.150831 6.134020 12.303684 3.150048 34 H 3.215914 4.977426 1.977852 8.181076 4.339047 35 H 5.108564 6.101118 3.321216 10.943590 6.142779 36 H 6.974756 8.973179 3.350915 7.706359 8.280851 37 H 6.980428 9.174075 4.069005 5.637112 8.203911 38 H 8.165894 10.403391 5.836395 3.487674 9.236096 39 H 6.665999 8.739806 4.893263 3.488173 7.545913 40 H 5.160484 7.247121 2.520732 5.647836 6.257348 41 H 4.110037 4.392330 4.984848 10.808164 4.448945 42 H 7.002936 6.004034 8.298575 14.987226 6.939113 43 H 6.625226 5.927506 7.431456 14.701556 6.848189 44 H 3.264340 3.970947 4.034986 10.905899 4.128838 45 H 2.521808 4.196689 2.733842 9.136850 3.756416 46 H 5.583597 6.871998 2.968317 9.612886 6.585093 47 H 6.623976 7.853689 3.464494 10.531334 7.699994 48 H 6.029569 6.830818 4.169383 11.308698 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956869 2.518775 1.506668 2.483359 17 C 7.216337 4.762565 4.810562 3.914174 4.677904 18 C 6.681234 4.355772 4.268531 3.669722 4.344235 19 C 10.415486 8.933347 8.936728 8.922450 9.254779 20 C 7.408746 5.334211 5.287056 4.936521 5.475385 21 C 8.397912 6.367209 6.524136 6.143336 6.765165 22 C 9.284930 7.447086 7.593979 7.342801 7.879503 23 C 9.286134 7.636789 7.628240 7.536892 7.918287 24 C 8.403476 6.804562 6.607654 6.599923 6.859358 25 C 7.418924 5.607419 5.350677 5.237017 5.548719 26 C 3.205144 2.506589 1.523979 2.531172 3.006433 27 C 3.593379 3.568863 2.536984 3.623737 3.675330 28 C 4.221549 4.698875 3.806982 4.768851 4.683663 29 C 4.521240 5.054502 4.348131 5.121316 5.137269 30 C 4.213673 4.367949 3.843129 4.414485 4.679717 31 C 3.557994 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618922 7.568536 33 H 1.081515 2.856766 3.538039 4.810387 5.840137 34 H 4.350120 2.645665 1.931016 2.509191 3.071340 35 H 4.876535 2.762282 2.165304 1.092975 2.159884 36 H 8.138773 5.719100 5.868511 4.950107 5.679093 37 H 8.633234 6.514486 6.807198 6.304197 7.042453 38 H 10.123827 8.306792 8.554085 8.274229 8.860568 39 H 8.658468 7.269030 6.956798 7.080159 7.202026 40 H 6.865598 5.126953 4.638758 4.612707 4.771591 41 H 3.907232 3.820872 2.739721 3.875049 3.818976 42 H 5.344879 6.099529 5.431068 6.173095 6.106329 43 H 4.866548 5.044453 4.688199 5.085142 5.396908 44 H 2.735790 1.091203 2.188984 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001802 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758708 10.319307 6.777348 27 C 4.886683 7.252466 6.585222 10.595948 7.417493 28 C 6.136732 8.537700 7.935276 11.943188 8.798843 29 C 6.574811 8.974354 8.560527 12.967554 9.573613 30 C 5.854530 8.179452 7.946960 12.750070 9.092422 31 C 4.506644 6.814090 6.585689 11.490378 7.752083 32 H 6.803349 8.041428 7.146019 9.020369 7.254924 33 H 5.688018 7.593444 7.199364 11.312019 8.078408 34 H 2.488813 4.244439 3.228610 7.126989 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734844 2.724670 4.588556 2.160833 38 H 6.861861 5.068368 4.649394 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685804 4.597539 2.150717 41 H 4.924846 7.180331 6.336997 9.863353 6.983876 42 H 7.639941 10.041096 9.638631 13.992611 10.647016 43 H 6.488369 8.720215 8.631104 13.624530 9.850645 44 H 3.342808 5.069555 4.941393 9.816859 6.063083 45 H 2.571806 3.923451 3.505990 8.053135 4.429671 46 H 2.756897 4.791137 4.174004 8.553715 5.068471 47 H 2.695052 4.494720 4.395787 9.426832 5.581148 48 H 3.437681 5.711740 5.399113 10.229161 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038170 9.086521 9.048285 7.955095 6.740165 27 C 8.738888 9.656889 9.422246 8.215520 7.123193 28 C 10.120800 11.042769 10.790441 9.565359 8.493522 29 C 10.854724 11.875771 11.752166 10.585374 9.433396 30 C 10.305491 11.423937 11.461633 10.390992 9.153355 31 C 8.942560 10.082166 10.175552 9.153882 7.886936 32 H 8.055146 8.510792 8.220211 7.432455 6.915399 33 H 9.090227 10.064965 10.129828 9.235353 8.168652 34 H 5.154738 6.041347 5.872641 4.756450 3.573436 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924828 4.245390 5.261213 5.280072 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129839 8.761530 7.499731 6.508663 42 H 11.934017 12.945461 12.795727 11.609559 10.477814 43 H 11.013554 12.184057 12.307447 11.285925 10.016266 44 H 7.009738 8.170522 8.489853 7.732947 6.498067 45 H 5.365041 6.456343 6.741779 6.029297 4.846815 46 H 6.425257 7.410920 7.280202 6.125153 4.893768 47 H 6.780479 7.934147 8.075848 7.110716 5.798465 48 H 7.825597 8.926430 8.915810 7.805246 6.523432 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532931 5.462890 6.244188 7.014370 7.069414 33 H 3.045285 3.540245 3.908268 3.884770 3.429498 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969788 5.021803 4.066062 36 H 7.287360 8.326459 9.605253 10.008536 9.167163 37 H 8.326609 9.166130 10.530115 11.147961 10.475007 38 H 10.060480 10.675863 12.061983 12.863599 12.365154 39 H 8.191631 8.269813 9.571500 10.685934 10.631843 40 H 5.930635 6.197852 7.548641 8.540444 8.353479 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990771 4.917900 4.969562 4.035297 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347398 3.694102 4.800143 5.516437 5.289831 47 H 4.007578 4.730945 5.656620 5.990076 5.435393 48 H 2.667837 3.178189 3.938663 4.280922 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375636 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434364 4.967827 4.926365 0.000000 35 H 2.796748 7.125199 4.719857 3.514824 0.000000 36 H 7.805886 8.862637 8.517784 5.285146 5.201968 37 H 9.093494 8.520131 9.255215 5.683785 6.805547 38 H 11.009765 9.279413 10.905234 7.065406 8.938875 39 H 9.467416 7.467772 9.521360 5.037070 8.088455 40 H 7.143360 6.521115 7.581793 2.782653 5.628292 41 H 3.371846 5.124627 4.129545 3.185817 4.516367 42 H 3.388286 7.772672 4.646784 6.937084 6.028551 43 H 2.134559 7.862607 3.941955 6.556737 4.534208 44 H 2.799893 5.165123 2.693940 3.631325 2.579786 45 H 4.099205 4.604734 3.798465 2.526322 3.094646 46 H 4.288394 7.320205 6.177640 2.623582 3.062939 47 H 4.441998 8.546111 6.759283 3.893380 2.514761 48 H 3.111582 7.776571 5.647254 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709083 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866419 10.171792 7.449304 5.535802 42 H 11.070748 12.231045 13.937634 11.671104 9.565534 43 H 9.656045 11.097375 13.092064 11.581023 9.260686 44 H 5.955551 7.009267 8.973146 8.261330 6.070353 45 H 4.829146 5.474938 7.277807 6.601006 4.538338 46 H 5.804344 6.860890 8.438116 6.353287 4.009183 47 H 5.388505 6.968753 8.867402 7.527492 5.133052 48 H 6.710704 8.105399 9.918125 8.070737 5.680616 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966882 4.506966 0.000000 45 H 4.552394 7.169272 6.066826 1.778052 0.000000 46 H 3.522589 6.479423 6.126627 4.755404 4.377774 47 H 4.895916 6.910535 6.020038 4.915168 4.848637 48 H 3.518306 5.183449 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902591666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1359 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000002990 -0.000001201 2 9 -0.000001017 -0.000001298 -0.000000253 3 9 0.000000990 0.000002859 0.000000921 4 8 0.000000416 0.000000865 0.000000221 5 7 -0.000002164 0.000000600 0.000000944 6 7 -0.000002017 0.000001516 0.000001268 7 7 -0.000002820 0.000002007 0.000001719 8 7 0.000000596 -0.000000752 -0.000000754 9 7 0.000001251 0.000001298 0.000000102 10 6 -0.000002650 0.000002309 0.000001517 11 6 -0.000002350 0.000001265 0.000001143 12 6 -0.000001364 -0.000000294 0.000000284 13 6 -0.000000133 -0.000000065 0.000000068 14 6 0.000000536 -0.000001099 -0.000000532 15 6 0.000001832 -0.000000865 -0.000000853 16 6 0.000000474 -0.000001559 -0.000000703 17 6 0.000000009 -0.000002614 -0.000001108 18 6 0.000000357 -0.000001465 -0.000000741 19 6 0.000001192 0.000000738 0.000000068 20 6 0.000000652 -0.000000935 -0.000000507 21 6 0.000000190 -0.000001485 -0.000000487 22 6 0.000000400 -0.000000927 -0.000000512 23 6 0.000000926 0.000000244 -0.000000216 24 6 0.000001395 0.000000780 -0.000000004 25 6 0.000001342 0.000000153 -0.000000303 26 6 -0.000000012 0.000000375 0.000000223 27 6 0.000000550 0.000001439 0.000000428 28 6 0.000000509 0.000001866 0.000000527 29 6 0.000000075 0.000001141 0.000000495 30 6 -0.000000413 0.000000082 0.000000140 31 6 -0.000000508 -0.000000212 -0.000000053 32 1 -0.000002825 0.000002918 0.000001981 33 1 -0.000002630 0.000000804 0.000000979 34 1 0.000000500 0.000000547 0.000000087 35 1 0.000000129 -0.000001739 -0.000000752 36 1 0.000000045 -0.000003282 -0.000001357 37 1 -0.000000303 -0.000002283 -0.000000871 38 1 0.000000035 -0.000001304 -0.000000558 39 1 0.000001836 0.000001627 0.000000145 40 1 0.000001526 0.000000622 -0.000000212 41 1 0.000000861 0.000001996 0.000000601 42 1 0.000000111 0.000001475 0.000000592 43 1 -0.000000807 -0.000000474 0.000000044 44 1 -0.000001857 -0.000000873 0.000000116 45 1 -0.000001475 -0.000000568 0.000000175 46 1 0.000002248 -0.000000200 -0.000000711 47 1 0.000002278 -0.000001625 -0.000001299 48 1 0.000001931 -0.000000617 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000089 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= -4.05D-11 DEPred=-3.96D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.93134176D-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: 0.49689 0.50311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 -0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 -0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.128915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.947809 6.665227 2 9 0 -2.011081 10.803304 2.889623 3 9 0 2.350919 9.528666 -0.056998 4 8 0 1.107008 8.410697 4.442771 5 7 0 1.134004 11.171117 5.057321 6 7 0 2.182994 10.901957 5.860200 7 7 0 2.700916 12.556612 4.412172 8 7 0 -0.483140 7.355964 6.490744 9 7 0 3.712771 4.224501 12.038976 10 6 0 3.095358 11.756916 5.438413 11 6 0 1.461363 12.153696 4.198998 12 6 0 -0.086774 10.393098 5.138055 13 6 0 -0.044956 9.172884 4.182941 14 6 0 -1.330290 8.308151 4.366306 15 6 0 -1.303751 7.079573 3.447143 16 6 0 -1.463345 7.861028 5.798935 17 6 0 -2.194676 7.256121 8.036024 18 6 0 -0.876024 7.013157 7.769760 19 6 0 2.938094 4.697849 11.320207 20 6 0 0.107443 6.424297 8.696809 21 6 0 -0.143035 6.371671 10.074288 22 6 0 0.779570 5.803370 10.938315 23 6 0 1.975748 5.285407 10.427484 24 6 0 2.242400 5.340045 9.055146 25 6 0 1.310153 5.907436 8.199187 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175563 9.352819 1.966131 28 6 0 1.266254 9.841954 0.672074 29 6 0 0.287209 10.640512 0.103483 30 6 0 -0.829294 10.957355 0.870823 31 6 0 -0.919825 10.467444 2.162861 32 1 0 4.075969 11.809853 5.889640 33 1 0 0.773239 12.537877 3.458346 34 1 0 0.973103 7.974695 5.303977 35 1 0 -2.195475 8.928522 4.118941 36 1 0 -2.751179 7.051699 8.938610 37 1 0 -1.057147 6.792116 10.479402 38 1 0 0.584329 5.765765 12.003936 39 1 0 3.171378 4.937334 8.667610 40 1 0 1.505794 5.947228 7.133927 41 1 0 1.965741 8.735893 2.374016 42 1 0 0.400650 11.001986 -0.911402 43 1 0 -1.628457 11.578209 0.483461 44 1 0 -0.935158 11.038194 4.903917 45 1 0 -0.171142 10.053149 6.171764 46 1 0 -0.415908 6.478998 3.655724 47 1 0 -2.191694 6.465514 3.611392 48 1 0 -1.283292 7.386201 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828586 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226029 4.800530 0.000000 5 N 5.455342 3.837417 5.507703 2.828129 0.000000 6 N 5.988039 5.140459 6.076789 3.061572 1.348124 7 N 7.641832 5.253110 5.409662 4.441856 2.188842 8 N 2.555499 5.214099 7.458247 2.799148 4.384660 9 N 9.343796 12.639375 13.277854 9.056301 10.180816 10 C 7.260746 5.786314 5.976524 4.017713 2.082139 11 C 6.583845 3.949164 5.078937 3.767630 1.345119 12 C 4.072412 2.987754 5.803289 2.416289 1.449873 13 C 4.022152 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723319 3.831099 5.624382 2.928298 5.027530 16 C 1.734084 4.173859 7.184816 2.957708 4.272342 17 C 1.716941 6.253132 9.556355 5.014543 5.939695 18 C 2.539520 6.282460 8.831709 4.117571 5.355947 19 C 8.188671 11.525869 12.374262 8.027281 9.185949 20 C 3.984498 7.575438 9.555074 4.800183 6.068937 21 C 4.696625 8.645715 10.900889 6.118352 7.059424 22 C 6.071652 9.877678 11.715113 7.006958 7.970220 23 C 6.755330 10.156837 11.316818 6.807271 8.011788 24 C 6.293540 9.271083 10.029331 5.656149 7.156293 25 C 4.977574 7.949313 9.075301 4.518655 6.132591 26 C 5.240894 2.369222 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586558 28 C 7.575784 4.072179 1.343947 4.036336 4.584164 29 C 7.801999 3.615414 2.349650 4.947077 5.053625 30 C 6.869156 2.344334 3.607736 4.795158 4.628931 31 C 5.549283 1.353449 4.062862 3.679165 3.618187 32 H 8.066252 6.860424 6.598645 4.739453 3.123442 33 H 6.731456 3.329359 4.888975 4.256067 2.134222 34 H 4.164956 4.768175 5.749197 0.974528 3.209960 35 H 2.834521 2.249451 6.202285 3.358482 4.122526 36 H 2.452788 7.156293 10.634272 6.078245 6.865031 37 H 4.417686 8.637382 11.406987 6.613947 7.305871 38 H 6.771033 10.732365 12.757210 8.027458 8.819038 39 H 7.120636 9.728958 9.893042 5.845951 7.486329 40 H 4.918576 7.346020 8.077768 3.670154 5.633785 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834457 4.505964 2.589252 5.990065 6.015985 43 H 7.292127 2.556657 4.508675 5.761253 5.358835 44 H 4.094503 2.295684 6.139027 3.359589 2.079094 45 H 3.531373 3.836738 6.740427 2.705685 2.048228 46 H 4.207415 4.672377 5.544376 2.582669 5.136407 47 H 3.481101 4.401136 6.593582 3.918720 5.940849 48 H 4.619294 3.528032 4.881539 3.307605 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481063 6.442470 0.000000 9 N 9.225287 11.340903 7.628540 0.000000 10 C 1.319571 1.359510 5.769006 10.034237 0.000000 11 C 2.201634 1.320710 5.661398 11.375686 2.088905 12 C 2.435627 3.602626 3.348292 10.005542 3.475080 13 C 3.281257 4.363711 2.969707 10.016202 4.256173 14 C 4.615486 5.856803 2.477410 10.048808 5.712246 15 C 5.708840 6.853218 3.164380 10.350678 6.722713 16 C 4.748346 6.427495 1.301726 8.885642 6.007470 17 C 6.098388 8.074301 2.308076 7.753211 7.415471 18 C 5.303468 7.402553 1.381215 6.860018 6.611377 19 C 8.298965 10.466009 6.487999 1.157935 9.189704 20 C 5.692425 7.917670 2.466479 5.385868 6.926876 21 C 6.610026 8.854440 3.731795 4.830899 7.808930 22 C 7.331606 9.585843 4.877076 3.508269 8.429502 23 C 7.242145 9.464685 5.082446 2.596090 8.247714 24 C 6.414521 8.593386 4.250724 3.508515 7.415155 25 C 5.583722 7.777354 2.869304 4.832063 6.710085 26 C 3.967593 4.256076 4.434068 11.371717 4.565326 27 C 4.310281 4.309769 5.216402 11.584442 4.639186 28 C 5.374073 4.839003 6.564864 12.913082 5.452586 29 C 6.066477 5.297379 7.223490 13.976970 6.131357 30 C 5.828449 5.249872 6.683812 13.809030 6.074954 31 C 4.846298 4.746977 5.348138 12.568729 5.339820 32 H 2.099642 2.152052 6.401869 9.771583 1.080743 33 H 3.229944 2.150831 6.134015 12.303669 3.150048 34 H 3.215911 4.977411 1.977849 8.181073 4.339037 35 H 5.108563 6.101120 3.321216 10.943589 6.142779 36 H 6.974752 8.973185 3.350914 7.706360 8.280848 37 H 6.980425 9.174079 4.069005 5.637112 8.203908 38 H 8.165886 10.403386 5.836396 3.487675 9.236084 39 H 6.665972 8.739764 4.893263 3.488172 7.545873 40 H 5.160458 7.247084 2.520731 5.647836 6.257313 41 H 4.110049 4.392317 4.984844 10.808156 4.448948 42 H 7.002952 6.004042 8.298573 14.987219 6.939130 43 H 6.625239 5.927522 7.431457 14.701553 6.848205 44 H 3.264338 3.970949 4.034992 10.905904 4.128838 45 H 2.521805 4.196690 2.733843 9.136855 3.756414 46 H 5.583598 6.871986 2.968321 9.612891 6.585089 47 H 6.623976 7.853685 3.464495 10.531336 7.699992 48 H 6.029576 6.830816 4.169386 11.308702 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956872 2.518776 1.506668 2.483358 17 C 7.216345 4.762574 4.810565 3.914174 4.677900 18 C 6.681232 4.355777 4.268532 3.669722 4.344235 19 C 10.415469 8.933348 8.936727 8.922450 9.254782 20 C 7.408739 5.334214 5.287056 4.936521 5.475386 21 C 8.397913 6.367217 6.524139 6.143337 6.765164 22 C 9.284927 7.447092 7.593981 7.342802 7.879504 23 C 9.286120 7.636790 7.628239 7.536892 7.918289 24 C 8.403453 6.804558 6.607649 6.599923 6.859362 25 C 7.418904 5.607415 5.350672 5.237016 5.548722 26 C 3.205140 2.506589 1.523980 2.531172 3.006431 27 C 3.593368 3.568862 2.536984 3.623737 3.675329 28 C 4.221541 4.698875 3.806982 4.768851 4.683661 29 C 4.521240 5.054502 4.348131 5.121316 5.137267 30 C 4.213679 4.367949 3.843130 4.414485 4.679714 31 C 3.557999 3.090515 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538030 4.810385 5.840128 34 H 4.350107 2.645666 1.931016 2.509191 3.071342 35 H 4.876538 2.762281 2.165304 1.092975 2.159884 36 H 8.138785 5.719111 5.868515 4.950107 5.679088 37 H 8.633245 6.514499 6.807203 6.304198 7.042451 38 H 10.123829 8.306800 8.554089 8.274230 8.860568 39 H 8.658437 7.269022 6.956791 7.080158 7.202031 40 H 6.865569 5.126943 4.638750 4.612706 4.771596 41 H 3.907215 3.820871 2.739721 3.875049 3.818976 42 H 5.344879 6.099529 5.431068 6.173095 6.106326 43 H 4.866558 5.044454 4.688200 5.085142 5.396904 44 H 2.735794 1.091203 2.188984 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765559 4.189096 46 H 6.001791 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421166 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758708 10.319304 6.777347 27 C 4.886682 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537701 7.935275 11.943181 8.798840 29 C 6.574812 8.974357 8.560527 12.967549 9.573612 30 C 5.854532 8.179456 7.946962 12.750068 9.092422 31 C 4.506646 6.814095 6.585692 11.490376 7.752084 32 H 6.803341 8.041420 7.146004 9.020334 7.254902 33 H 5.688021 7.593458 7.199367 11.312006 8.078405 34 H 2.488811 4.244438 3.228607 7.126986 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734844 2.724670 4.588556 2.160833 38 H 6.861861 5.068368 4.649394 2.673600 3.405609 39 H 6.185300 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027464 2.685804 4.597539 2.150717 41 H 4.924844 7.180330 6.336994 9.863346 6.983871 42 H 7.639942 10.041098 9.638631 13.992605 10.647015 43 H 6.488371 8.720221 8.631107 13.624529 9.850647 44 H 3.342817 5.069572 4.941404 9.816864 6.063093 45 H 2.571806 3.923459 3.505995 8.053139 4.429676 46 H 2.756897 4.791134 4.174006 8.553720 5.068474 47 H 2.695050 4.494712 4.395785 9.426833 5.581147 48 H 3.437680 5.711736 5.399113 10.229165 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038172 9.086522 9.048283 7.955090 6.740160 27 C 8.738888 9.656888 9.422241 8.215512 7.123185 28 C 10.120800 11.042767 10.790436 9.565350 8.493514 29 C 10.854726 11.875772 11.752162 10.585367 9.433390 30 C 10.305494 11.423939 11.461632 10.390987 9.153350 31 C 8.942564 10.082169 10.175551 9.153878 7.886932 32 H 8.055129 8.510770 8.220180 7.432417 6.915365 33 H 9.090233 10.064966 10.129818 9.235333 8.168634 34 H 5.154737 6.041346 5.872638 4.756444 3.573429 35 H 6.798247 8.069779 8.394587 7.545728 6.169667 36 H 2.924828 4.245390 5.261213 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326504 9.129836 8.761523 7.499721 6.508654 42 H 11.934018 12.945461 12.795723 11.609551 10.477807 43 H 11.013559 12.184060 12.307446 11.285920 10.016262 44 H 7.009753 8.170534 8.489860 7.732947 6.498069 45 H 5.365051 6.456352 6.741784 6.029297 4.846815 46 H 6.425259 7.410923 7.280207 6.125159 4.893774 47 H 6.780475 7.934144 8.075848 7.110719 5.798469 48 H 7.825598 8.926431 8.915813 7.805251 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244206 7.014390 7.069432 33 H 3.045272 3.540221 3.908245 3.884756 3.429495 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022253 4.969790 5.021806 4.066065 36 H 7.287363 8.326459 9.605254 10.008540 9.167168 37 H 8.326614 9.166133 10.530118 11.147967 10.475014 38 H 10.060482 10.675863 12.061983 12.863601 12.365158 39 H 8.191623 8.269801 9.571488 10.685923 10.631835 40 H 5.930626 6.197840 7.548629 8.540434 8.353471 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347393 3.694097 4.800136 5.516429 5.289824 47 H 4.007578 4.730945 5.656620 5.990076 5.435392 48 H 2.667837 3.178191 3.938664 4.280920 3.910816 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967818 4.926350 0.000000 35 H 2.796751 7.125198 4.719861 3.514823 0.000000 36 H 7.805892 8.862630 8.517803 5.285145 5.201969 37 H 9.093501 8.520122 9.255231 5.683787 6.805548 38 H 11.009770 9.279395 10.905242 7.065406 8.938875 39 H 9.467409 7.467725 9.521331 5.037063 8.088454 40 H 7.143352 6.521076 7.581766 2.782642 5.628290 41 H 3.371846 5.124636 4.129517 3.185816 4.516369 42 H 3.388286 7.772695 4.646771 6.937084 6.028554 43 H 2.134559 7.862627 3.941960 6.556737 4.534210 44 H 2.799889 5.165123 2.693945 3.631327 2.579787 45 H 4.099204 4.604732 3.798468 2.526326 3.094639 46 H 4.288388 7.320202 6.177624 2.623585 3.062939 47 H 4.441997 8.546109 6.759279 3.893381 2.514763 48 H 3.111577 7.776577 5.647244 3.725146 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304598 0.000000 38 H 4.709083 2.464152 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753795 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866420 10.171791 7.449291 5.535789 42 H 11.070751 12.231050 13.937636 11.671093 9.565523 43 H 9.656052 11.097384 13.092069 11.581016 9.260679 44 H 5.955571 7.009287 8.973161 8.261326 6.070348 45 H 4.829155 5.474951 7.277818 6.601004 4.538333 46 H 5.804340 6.860891 8.438118 6.353295 4.009191 47 H 5.388496 6.968747 8.867398 7.527497 5.133059 48 H 6.710700 8.105398 9.918126 8.070743 5.680622 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552397 7.169273 6.066825 1.778052 0.000000 46 H 3.522585 6.479415 6.126620 4.755405 4.377776 47 H 4.895916 6.910535 6.020037 4.915171 4.848635 48 H 3.518310 5.183446 4.621822 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903935281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2079 977. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002912 -0.000001196 2 9 -0.000000967 -0.000001335 -0.000000259 3 9 0.000001039 0.000002865 0.000000876 4 8 0.000000477 0.000000807 0.000000254 5 7 -0.000001886 0.000000670 0.000000913 6 7 -0.000002092 0.000001325 0.000000978 7 7 -0.000002816 0.000002260 0.000001777 8 7 0.000000614 -0.000000947 -0.000000510 9 7 0.000001300 0.000001230 0.000000192 10 6 -0.000002620 0.000002241 0.000001630 11 6 -0.000002584 0.000001177 0.000001258 12 6 -0.000001445 -0.000000218 0.000000280 13 6 -0.000000096 0.000000001 0.000000000 14 6 0.000000500 -0.000001090 -0.000000638 15 6 0.000001824 -0.000000861 -0.000000865 16 6 0.000000428 -0.000001544 -0.000000748 17 6 0.000000147 -0.000002575 -0.000001088 18 6 0.000000456 -0.000001491 -0.000000817 19 6 0.000001095 0.000000830 -0.000000067 20 6 0.000000615 -0.000000901 -0.000000528 21 6 0.000000183 -0.000001372 -0.000000620 22 6 0.000000375 -0.000000832 -0.000000426 23 6 0.000001011 0.000000179 -0.000000149 24 6 0.000001388 0.000000686 -0.000000092 25 6 0.000001209 0.000000154 -0.000000303 26 6 -0.000000073 0.000000412 0.000000134 27 6 0.000000473 0.000001472 0.000000461 28 6 0.000000536 0.000001808 0.000000639 29 6 0.000000043 0.000001183 0.000000445 30 6 -0.000000431 0.000000100 0.000000149 31 6 -0.000000458 -0.000000320 0.000000048 32 1 -0.000002806 0.000002919 0.000001954 33 1 -0.000002604 0.000000837 0.000001029 34 1 0.000000495 0.000000556 0.000000094 35 1 0.000000121 -0.000001756 -0.000000747 36 1 0.000000047 -0.000003254 -0.000001355 37 1 -0.000000239 -0.000002233 -0.000000845 38 1 0.000000058 -0.000001243 -0.000000523 39 1 0.000001825 0.000001540 0.000000122 40 1 0.000001517 0.000000542 -0.000000178 41 1 0.000000851 0.000002002 0.000000587 42 1 0.000000115 0.000001484 0.000000575 43 1 -0.000000816 -0.000000465 0.000000033 44 1 -0.000001854 -0.000000925 0.000000176 45 1 -0.000001463 -0.000000557 0.000000159 46 1 0.000002253 -0.000000212 -0.000000704 47 1 0.000002280 -0.000001616 -0.000001306 48 1 0.000001934 -0.000000622 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000068 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= 1.64D-11 DEPred=-2.13D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.09633465D-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: 0.58353 0.41647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 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 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.541171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947814 6.665227 2 9 0 -2.011078 10.803304 2.889627 3 9 0 2.350918 9.528668 -0.057000 4 8 0 1.107010 8.410692 4.442768 5 7 0 1.134006 11.171114 5.057319 6 7 0 2.183002 10.901952 5.860187 7 7 0 2.700907 12.556622 4.412170 8 7 0 -0.483140 7.355960 6.490743 9 7 0 3.712767 4.224500 12.038981 10 6 0 3.095360 11.756919 5.438401 11 6 0 1.461354 12.153703 4.199002 12 6 0 -0.086771 10.393093 5.138056 13 6 0 -0.044953 9.172880 4.182940 14 6 0 -1.330288 8.308148 4.366305 15 6 0 -1.303749 7.079569 3.447141 16 6 0 -1.463344 7.861025 5.798934 17 6 0 -2.194675 7.256126 8.036025 18 6 0 -0.876024 7.013157 7.769760 19 6 0 2.938090 4.697848 11.320210 20 6 0 0.107443 6.424297 8.696810 21 6 0 -0.143037 6.371671 10.074289 22 6 0 0.779567 5.803370 10.938316 23 6 0 1.975745 5.285407 10.427486 24 6 0 2.242399 5.340044 9.055148 25 6 0 1.310152 5.907435 8.199188 26 6 0 0.061341 9.664369 2.744311 27 6 0 1.175563 9.352818 1.966129 28 6 0 1.266254 9.841956 0.672074 29 6 0 0.287209 10.640516 0.103485 30 6 0 -0.829293 10.957358 0.870827 31 6 0 -0.919823 10.467445 2.162863 32 1 0 4.075974 11.809856 5.889621 33 1 0 0.773223 12.537888 3.458359 34 1 0 0.973105 7.974689 5.303975 35 1 0 -2.195473 8.928519 4.118939 36 1 0 -2.751178 7.051709 8.938613 37 1 0 -1.057149 6.792116 10.479402 38 1 0 0.584325 5.765765 12.003938 39 1 0 3.171377 4.937333 8.667614 40 1 0 1.505794 5.947227 7.133929 41 1 0 1.965742 8.735891 2.374013 42 1 0 0.400650 11.001992 -0.911399 43 1 0 -1.628455 11.578214 0.483467 44 1 0 -0.935156 11.038187 4.903924 45 1 0 -0.171133 10.053141 6.171765 46 1 0 -0.415908 6.478993 3.655725 47 1 0 -2.191694 6.465512 3.611389 48 1 0 -1.283286 7.386197 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226028 4.800531 0.000000 5 N 5.455338 3.837411 5.507700 2.828133 0.000000 6 N 5.988042 5.140454 6.076776 3.061570 1.348124 7 N 7.641828 5.253101 5.409666 4.441867 2.188842 8 N 2.555499 5.214097 7.458250 2.799150 4.384663 9 N 9.343796 12.639372 13.277861 9.056303 10.180818 10 C 7.260747 5.786306 5.976515 4.017718 2.082138 11 C 6.583838 3.949155 5.078946 3.767641 1.345119 12 C 4.072406 2.987753 5.803289 2.416289 1.449873 13 C 4.022150 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840160 15 C 3.723322 3.831101 5.624384 2.928297 5.027531 16 C 1.734084 4.173857 7.184817 2.957709 4.272343 17 C 1.716941 6.253126 9.556356 5.014543 5.939692 18 C 2.539520 6.282456 8.831711 4.117572 5.355947 19 C 8.188671 11.525866 12.374268 8.027283 9.185951 20 C 3.984498 7.575434 9.555077 4.800185 6.068938 21 C 4.696624 8.645711 10.900893 6.118354 7.059426 22 C 6.071651 9.877674 11.715118 7.006960 7.970222 23 C 6.755330 10.156834 11.316823 6.807272 8.011790 24 C 6.293540 9.271080 10.029337 5.656150 7.156295 25 C 4.977574 7.949311 9.075306 4.518656 6.132593 26 C 5.240892 2.369221 3.620487 2.355820 2.961569 27 C 6.417437 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584160 29 C 7.801996 3.615414 2.349650 4.947077 5.053620 30 C 6.869152 2.344334 3.607736 4.795158 4.628925 31 C 5.549279 1.353449 4.062862 3.679165 3.618182 32 H 8.066255 6.860416 6.598631 4.739456 3.123442 33 H 6.731444 3.329350 4.888995 4.256081 2.134223 34 H 4.164957 4.768174 5.749198 0.974528 3.209963 35 H 2.834520 2.249450 6.202283 3.358483 4.122526 36 H 2.452788 7.156286 10.634273 6.078245 6.865027 37 H 4.417686 8.637378 11.406990 6.613950 7.305873 38 H 6.771033 10.732361 12.757215 8.027461 8.819040 39 H 7.120637 9.728956 9.893048 5.845952 7.486330 40 H 4.918577 7.346018 8.077773 3.670155 5.633786 41 H 6.582427 4.511668 2.585862 2.263387 3.717826 42 H 8.834455 4.505964 2.589252 5.990066 6.015979 43 H 7.292122 2.556657 4.508675 5.761253 5.358829 44 H 4.094491 2.295685 6.139031 3.359589 2.079094 45 H 3.531371 3.836740 6.740425 2.705683 2.048229 46 H 4.207417 4.672381 5.544383 2.582669 5.136410 47 H 3.481107 4.401136 6.593583 3.918720 5.940849 48 H 4.619298 3.528037 4.881537 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481069 6.442477 0.000000 9 N 9.225294 11.340915 7.628540 0.000000 10 C 1.319571 1.359510 5.769015 10.034250 0.000000 11 C 2.201634 1.320710 5.661402 11.375693 2.088905 12 C 2.435627 3.602626 3.348290 10.005538 3.475080 13 C 3.281255 4.363715 2.969707 10.016202 4.256173 14 C 4.615486 5.856806 2.477409 10.048808 5.712248 15 C 5.708838 6.853223 3.164380 10.350679 6.722714 16 C 4.748350 6.427498 1.301726 8.885642 6.007475 17 C 6.098392 8.074299 2.308076 7.753211 7.415474 18 C 5.303474 7.402557 1.381215 6.860019 6.611384 19 C 8.298971 10.466021 6.487999 1.157935 9.189717 20 C 5.692432 7.917677 2.466479 5.385868 6.926885 21 C 6.610035 8.854447 3.731796 4.830898 7.808942 22 C 7.331615 9.585852 4.877077 3.508269 8.429515 23 C 7.242152 9.464696 5.082446 2.596090 8.247726 24 C 6.414525 8.593397 4.250724 3.508515 7.415166 25 C 5.583726 7.777364 2.869304 4.832063 6.710095 26 C 3.967586 4.256077 4.434069 11.371718 4.565321 27 C 4.310271 4.309774 5.216404 11.584446 4.639180 28 C 5.374061 4.839004 6.564866 12.913087 5.452576 29 C 6.066465 5.297374 7.223491 13.976973 6.131346 30 C 5.828439 5.249864 6.683812 13.809031 6.074943 31 C 4.846290 4.746971 5.348137 12.568729 5.339812 32 H 2.099642 2.152052 6.401879 9.771600 1.080743 33 H 3.229944 2.150831 6.134018 12.303674 3.150048 34 H 3.215912 4.977422 1.977851 8.181074 4.339044 35 H 5.108564 6.101119 3.321216 10.943590 6.142779 36 H 6.974755 8.973181 3.350915 7.706359 8.280851 37 H 6.980436 9.174085 4.069006 5.637112 8.203920 38 H 8.165897 10.403394 5.836396 3.487674 9.236098 39 H 6.665974 8.739778 4.893263 3.488173 7.545883 40 H 5.160459 7.247094 2.520730 5.647836 6.257321 41 H 4.110040 4.392327 4.984847 10.808161 4.448946 42 H 7.002939 6.004036 8.298574 14.987223 6.939117 43 H 6.625229 5.927510 7.431456 14.701553 6.848192 44 H 3.264339 3.970948 4.034986 10.905896 4.128838 45 H 2.521807 4.196689 2.733840 9.136846 3.756415 46 H 5.583597 6.871996 2.968319 9.612891 6.585093 47 H 6.623976 7.853689 3.464496 10.531339 7.699994 48 H 6.029571 6.830818 4.169385 11.308701 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754951 2.547339 1.559959 0.000000 15 C 5.827343 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518775 1.506668 2.483359 17 C 7.216340 4.762567 4.810563 3.914174 4.677903 18 C 6.681232 4.355772 4.268531 3.669722 4.344236 19 C 10.415476 8.933343 8.936726 8.922450 9.254783 20 C 7.408742 5.334209 5.287055 4.936521 5.475387 21 C 8.397915 6.367213 6.524139 6.143337 6.765165 22 C 9.284930 7.447088 7.593981 7.342802 7.879505 23 C 9.286125 7.636786 7.628239 7.536892 7.918290 24 C 8.403460 6.804553 6.607649 6.599923 6.859363 25 C 7.418910 5.607410 5.350672 5.237016 5.548723 26 C 3.205144 2.506589 1.523979 2.531172 3.006432 27 C 3.593377 3.568863 2.536984 3.623737 3.675330 28 C 4.221547 4.698875 3.806982 4.768851 4.683663 29 C 4.521240 5.054502 4.348131 5.121316 5.137269 30 C 4.213675 4.367949 3.843129 4.414485 4.679717 31 C 3.557996 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618921 7.568536 33 H 1.081515 2.856767 3.538037 4.810387 5.840135 34 H 4.350116 2.645665 1.931016 2.509191 3.071341 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138776 5.719103 5.868512 4.950107 5.679092 37 H 8.633245 6.514496 6.807203 6.304199 7.042453 38 H 10.123832 8.306797 8.554089 8.274231 8.860568 39 H 8.658445 7.269018 6.956790 7.080158 7.202032 40 H 6.865575 5.126939 4.638749 4.612706 4.771597 41 H 3.907228 3.820872 2.739721 3.875049 3.818976 42 H 5.344879 6.099528 5.431068 6.173095 6.106329 43 H 4.866550 5.044453 4.688199 5.085142 5.396907 44 H 2.735791 1.091203 2.188984 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001800 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758708 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595946 7.417492 28 C 6.136732 8.537700 7.935276 11.943186 8.798842 29 C 6.574812 8.974355 8.560527 12.967552 9.573613 30 C 5.854531 8.179453 7.946960 12.750068 9.092421 31 C 4.506644 6.814092 6.585690 11.490376 7.752082 32 H 6.803347 8.041427 7.146014 9.020351 7.254915 33 H 5.688019 7.593448 7.199364 11.312010 8.078405 34 H 2.488813 4.244439 3.228609 7.126987 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734843 2.724671 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185300 5.879645 4.636447 2.673582 3.405819 40 H 3.776324 4.027465 2.685805 4.597539 2.150717 41 H 4.924846 7.180331 6.336997 9.863351 6.983875 42 H 7.639942 10.041097 9.638631 13.992608 10.647016 43 H 6.488370 8.720217 8.631104 13.624528 9.850645 44 H 3.342810 5.069559 4.941395 9.816856 6.063084 45 H 2.571806 3.923453 3.505990 8.053131 4.429669 46 H 2.756897 4.791136 4.174005 8.553719 5.068474 47 H 2.695052 4.494718 4.395788 9.426837 5.581150 48 H 3.437681 5.711739 5.399114 10.229164 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038172 9.086522 9.048284 7.955091 6.740161 27 C 8.738890 9.656891 9.422244 8.215515 7.123188 28 C 10.120802 11.042770 10.790440 9.565354 8.493517 29 C 10.854727 11.875773 11.752164 10.585370 9.433392 30 C 10.305493 11.423938 11.461632 10.390987 9.153350 31 C 8.942562 10.082167 10.175550 9.153878 7.886932 32 H 8.055145 8.510787 8.220196 7.432431 6.915377 33 H 9.090231 10.064966 10.129821 9.235339 8.168639 34 H 5.154740 6.041348 5.872640 4.756445 3.573430 35 H 6.798247 8.069779 8.394587 7.545728 6.169667 36 H 2.924827 4.245389 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326508 9.129840 8.761528 7.499726 6.508658 42 H 11.934019 12.945463 12.795725 11.609555 10.477810 43 H 11.013557 12.184058 12.307445 11.285920 10.016262 44 H 7.009744 8.170526 8.489851 7.732940 6.498061 45 H 5.365045 6.456346 6.741776 6.029289 4.846806 46 H 6.425258 7.410922 7.280206 6.125159 4.893774 47 H 6.780478 7.934148 8.075852 7.110723 5.798473 48 H 7.825598 8.926432 8.915813 7.805251 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244193 7.014375 7.069419 33 H 3.045283 3.540240 3.908262 3.884766 3.429497 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287361 8.326459 9.605254 10.008537 9.167164 37 H 8.326614 9.166135 10.530120 11.147967 10.475012 38 H 10.060483 10.675866 12.061986 12.863602 12.365157 39 H 8.191624 8.269805 9.571493 10.685927 10.631836 40 H 5.930627 6.197843 7.548633 8.540437 8.353472 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969561 4.035295 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347397 3.694102 4.800142 5.516436 5.289830 47 H 4.007578 4.730945 5.656620 5.990076 5.435393 48 H 2.667837 3.178189 3.938663 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967824 4.926361 0.000000 35 H 2.796749 7.125199 4.719858 3.514824 0.000000 36 H 7.805888 8.862636 8.517789 5.285146 5.201969 37 H 9.093499 8.520139 9.255226 5.683790 6.805549 38 H 11.009769 9.279414 10.905240 7.065409 8.938876 39 H 9.467409 7.467738 9.521340 5.037062 8.088454 40 H 7.143352 6.521085 7.581774 2.782642 5.628290 41 H 3.371846 5.124630 4.129538 3.185817 4.516368 42 H 3.388286 7.772678 4.646781 6.937084 6.028552 43 H 2.134559 7.862612 3.941956 6.556737 4.534209 44 H 2.799892 5.165123 2.693941 3.631325 2.579786 45 H 4.099204 4.604733 3.798466 2.526322 3.094644 46 H 4.288393 7.320205 6.177637 2.623584 3.062939 47 H 4.441998 8.546111 6.759282 3.893381 2.514761 48 H 3.111581 7.776572 5.647252 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304595 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294496 4.960164 4.302347 0.000000 40 H 4.753796 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866424 10.171795 7.449296 5.535793 42 H 11.070749 12.231050 13.937637 11.671097 9.565526 43 H 9.656047 11.097381 13.092067 11.581017 9.260679 44 H 5.955557 7.009277 8.973152 8.261319 6.070341 45 H 4.829149 5.474948 7.277813 6.600994 4.538324 46 H 5.804342 6.860890 8.438117 6.353295 4.009192 47 H 5.388503 6.968750 8.867402 7.527501 5.133063 48 H 6.710703 8.105399 9.918126 8.070742 5.680622 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966881 4.506965 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522589 6.479422 6.126626 4.755404 4.377775 47 H 4.895916 6.910536 6.020037 4.915169 4.848637 48 H 3.518306 5.183449 4.621827 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903686710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2582 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000002946 -0.000001240 2 9 -0.000001017 -0.000001302 -0.000000273 3 9 0.000001000 0.000002866 0.000000912 4 8 0.000000409 0.000000891 0.000000217 5 7 -0.000002113 0.000000732 0.000000872 6 7 -0.000002030 0.000001491 0.000001265 7 7 -0.000002914 0.000002018 0.000001679 8 7 0.000000589 -0.000000837 -0.000000594 9 7 0.000001265 0.000001267 0.000000115 10 6 -0.000002587 0.000002267 0.000001610 11 6 -0.000002474 0.000001200 0.000001109 12 6 -0.000001332 -0.000000277 0.000000269 13 6 -0.000000129 -0.000000061 0.000000035 14 6 0.000000563 -0.000001090 -0.000000554 15 6 0.000001825 -0.000000874 -0.000000862 16 6 0.000000417 -0.000001521 -0.000000730 17 6 0.000000140 -0.000002642 -0.000001139 18 6 0.000000444 -0.000001485 -0.000000696 19 6 0.000001200 0.000000751 0.000000081 20 6 0.000000632 -0.000000920 -0.000000519 21 6 0.000000220 -0.000001418 -0.000000637 22 6 0.000000390 -0.000000859 -0.000000490 23 6 0.000000934 0.000000228 -0.000000193 24 6 0.000001347 0.000000740 -0.000000094 25 6 0.000001221 0.000000149 -0.000000261 26 6 0.000000023 0.000000373 0.000000180 27 6 0.000000502 0.000001455 0.000000478 28 6 0.000000518 0.000001842 0.000000566 29 6 0.000000089 0.000001147 0.000000466 30 6 -0.000000453 0.000000078 0.000000169 31 6 -0.000000475 -0.000000244 -0.000000013 32 1 -0.000002800 0.000002923 0.000001994 33 1 -0.000002571 0.000000789 0.000001030 34 1 0.000000493 0.000000543 0.000000083 35 1 0.000000123 -0.000001738 -0.000000747 36 1 0.000000034 -0.000003285 -0.000001352 37 1 -0.000000270 -0.000002229 -0.000000853 38 1 0.000000065 -0.000001253 -0.000000534 39 1 0.000001824 0.000001558 0.000000140 40 1 0.000001512 0.000000564 -0.000000202 41 1 0.000000855 0.000002014 0.000000594 42 1 0.000000111 0.000001477 0.000000580 43 1 -0.000000820 -0.000000475 0.000000034 44 1 -0.000001845 -0.000000885 0.000000120 45 1 -0.000001477 -0.000000572 0.000000187 46 1 0.000002250 -0.000000195 -0.000000710 47 1 0.000002276 -0.000001631 -0.000001297 48 1 0.000001934 -0.000000622 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001240 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 0.000000040 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.91D-11 DEPred=-8.54D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.76840421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08659 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 0.00000 0.00000 0.00001 0.00001 1.23792 D6 -0.88182 -0.00000 0.00000 0.00000 0.00000 -0.88182 D7 -2.98005 -0.00000 0.00000 0.00000 0.00000 -2.98004 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00001 -0.00001 3.08477 D10 -0.00741 0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 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0.00000 -0.00000 -0.00000 3.14123 D30 0.94850 -0.00000 0.00000 -0.00001 -0.00001 0.94848 D31 3.07546 -0.00000 0.00000 -0.00001 -0.00001 3.07545 D32 -1.09210 -0.00000 0.00000 -0.00001 -0.00001 -1.09211 D33 3.06905 -0.00000 0.00000 -0.00001 -0.00001 3.06903 D34 -1.08718 -0.00000 0.00000 -0.00001 -0.00001 -1.08719 D35 1.02845 -0.00000 0.00000 -0.00001 -0.00001 1.02844 D36 -1.10900 -0.00000 0.00000 -0.00001 -0.00001 -1.10901 D37 1.01797 -0.00000 0.00000 -0.00001 -0.00001 1.01795 D38 3.13359 -0.00000 0.00000 -0.00001 -0.00001 3.13358 D39 -1.01008 -0.00000 0.00000 -0.00001 -0.00001 -1.01009 D40 1.11298 -0.00000 0.00000 -0.00001 -0.00001 1.11297 D41 -3.10543 -0.00000 0.00000 -0.00001 -0.00001 -3.10543 D42 -3.12566 -0.00000 0.00000 -0.00001 -0.00001 -3.12567 D43 -1.00260 -0.00000 0.00000 -0.00001 -0.00001 -1.00261 D44 1.06218 -0.00000 0.00000 -0.00001 -0.00001 1.06217 D45 1.05311 -0.00000 0.00000 -0.00001 -0.00001 1.05310 D46 -3.10702 -0.00000 0.00000 -0.00001 -0.00001 -3.10702 D47 -1.04224 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0.00000 0.00000 0.00000 0.00790 D84 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D87 -3.11656 -0.00000 0.00000 0.00000 0.00000 -3.11656 D88 0.01583 0.00000 0.00000 0.00000 0.00000 0.01583 D89 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D93 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D95 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.257873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947806 6.665227 2 9 0 -2.011087 10.803300 2.889614 3 9 0 2.350923 9.528666 -0.056993 4 8 0 1.107006 8.410706 4.442775 5 7 0 1.134000 11.171119 5.057326 6 7 0 2.182978 10.901964 5.860220 7 7 0 2.700926 12.556599 4.412179 8 7 0 -0.483140 7.355968 6.490744 9 7 0 3.712778 4.224498 12.038968 10 6 0 3.095352 11.756914 5.438434 11 6 0 1.461374 12.153687 4.198995 12 6 0 -0.086782 10.393106 5.138052 13 6 0 -0.044959 9.172888 4.182941 14 6 0 -1.330292 8.308154 4.366307 15 6 0 -1.303751 7.079575 3.447144 16 6 0 -1.463346 7.861029 5.798936 17 6 0 -2.194676 7.256117 8.036024 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938099 4.697847 11.320200 20 6 0 0.107445 6.424298 8.696808 21 6 0 -0.143026 6.371681 10.074288 22 6 0 0.779580 5.803379 10.938313 23 6 0 1.975751 5.285407 10.427479 24 6 0 2.242397 5.340036 9.055140 25 6 0 1.310149 5.907427 8.199182 26 6 0 0.061338 9.664372 2.744311 27 6 0 1.175563 9.352821 1.966134 28 6 0 1.266256 9.841953 0.672076 29 6 0 0.287211 10.640507 0.103480 30 6 0 -0.829295 10.957349 0.870818 31 6 0 -0.919828 10.467442 2.162856 32 1 0 4.075957 11.809851 5.889672 33 1 0 0.773261 12.537862 3.458330 34 1 0 0.973100 7.974702 5.303981 35 1 0 -2.195478 8.928523 4.118942 36 1 0 -2.751179 7.051691 8.938609 37 1 0 -1.057134 6.792134 10.479404 38 1 0 0.584344 5.765781 12.003936 39 1 0 3.171371 4.937317 8.667602 40 1 0 1.505785 5.947212 7.133921 41 1 0 1.965743 8.735899 2.374023 42 1 0 0.400653 11.001978 -0.911405 43 1 0 -1.628459 11.578200 0.483452 44 1 0 -0.935162 11.038203 4.903906 45 1 0 -0.171159 10.053160 6.171761 46 1 0 -0.415906 6.479004 3.655723 47 1 0 -2.191692 6.465513 3.611395 48 1 0 -1.283295 7.386204 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828592 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660340 4.226029 4.800529 0.000000 5 N 5.455342 3.837425 5.507705 2.828124 0.000000 6 N 5.988030 5.140468 6.076805 3.061574 1.348124 7 N 7.641833 5.253125 5.409656 4.441841 2.188842 8 N 2.555499 5.214102 7.458244 2.799145 4.384656 9 N 9.343796 12.639380 13.277843 9.056298 10.180814 10 C 7.260739 5.786327 5.976536 4.017707 2.082139 11 C 6.583851 3.949178 5.078924 3.767614 1.345119 12 C 4.072415 2.987755 5.803289 2.416289 1.449872 13 C 4.022153 2.862969 4.883019 1.405511 2.479399 14 C 2.842661 2.978231 5.882736 2.440653 3.840158 15 C 3.723318 3.831095 5.624381 2.928300 5.027529 16 C 1.734084 4.173862 7.184815 2.957706 4.272340 17 C 1.716941 6.253139 9.556353 5.014541 5.939694 18 C 2.539520 6.282465 8.831705 4.117569 5.355944 19 C 8.188671 11.525874 12.374252 8.027279 9.185947 20 C 3.984498 7.575443 9.555068 4.800181 6.068934 21 C 4.696626 8.645718 10.900881 6.118345 7.059413 22 C 6.071652 9.877681 11.715103 7.006952 7.970211 23 C 6.755330 10.156842 11.316809 6.807268 8.011785 24 C 6.293539 9.271089 10.029325 5.656150 7.156298 25 C 4.977573 7.949320 9.075296 4.518657 6.132597 26 C 5.240896 2.369222 3.620487 2.355819 2.961576 27 C 6.417438 3.620973 2.346366 2.650667 3.586559 28 C 7.575785 4.072179 1.343947 4.036335 4.584168 29 C 7.802002 3.615414 2.349650 4.947076 5.053632 30 C 6.869160 2.344334 3.607736 4.795157 4.628939 31 C 5.549287 1.353449 4.062862 3.679164 3.618194 32 H 8.066241 6.860437 6.598665 4.739449 3.123443 33 H 6.731470 3.329374 4.888945 4.256047 2.134223 34 H 4.164954 4.768176 5.749195 0.974529 3.209955 35 H 2.834521 2.249452 6.202288 3.358482 4.122526 36 H 2.452788 7.156301 10.634271 6.078243 6.865032 37 H 4.417688 8.637383 11.406977 6.613938 7.305855 38 H 6.771035 10.732368 12.757199 8.027450 8.819024 39 H 7.120634 9.728965 9.893037 5.845955 7.486339 40 H 4.918574 7.346027 8.077767 3.670162 5.633798 41 H 6.582426 4.511669 2.585862 2.263386 3.717824 42 H 8.834461 4.505964 2.589252 5.990064 6.015992 43 H 7.292132 2.556657 4.508675 5.761252 5.358845 44 H 4.094516 2.295684 6.139021 3.359588 2.079094 45 H 3.531370 3.836735 6.740428 2.705689 2.048228 46 H 4.207415 4.672372 5.544370 2.582669 5.136404 47 H 3.481098 4.401134 6.593583 3.918721 5.940848 48 H 4.619292 3.528025 4.881541 3.307610 5.218789 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481053 6.442459 0.000000 9 N 9.225279 11.340885 7.628540 0.000000 10 C 1.319571 1.359510 5.768994 10.034219 0.000000 11 C 2.201634 1.320710 5.661392 11.375677 2.088905 12 C 2.435626 3.602626 3.348296 10.005549 3.475080 13 C 3.281261 4.363706 2.969707 10.016202 4.256173 14 C 4.615484 5.856801 2.477409 10.048807 5.712244 15 C 5.708842 6.853213 3.164380 10.350675 6.722711 16 C 4.748339 6.427490 1.301726 8.885641 6.007462 17 C 6.098376 8.074298 2.308076 7.753211 7.415460 18 C 5.303456 7.402544 1.381215 6.860019 6.611363 19 C 8.298956 10.465992 6.487999 1.157935 9.189686 20 C 5.692413 7.917658 2.466479 5.385868 6.926859 21 C 6.610003 8.854420 3.731794 4.830899 7.808903 22 C 7.331585 9.585822 4.877075 3.508270 8.429475 23 C 7.242135 9.464669 5.082446 2.596090 8.247695 24 C 6.414522 8.593376 4.250725 3.508515 7.415148 25 C 5.583724 7.777348 2.869306 4.832063 6.710080 26 C 3.967604 4.256076 4.434067 11.371715 4.565334 27 C 4.310294 4.309764 5.216399 11.584436 4.639194 28 C 5.374089 4.839003 6.564862 12.913075 5.452599 29 C 6.066494 5.297387 7.223488 13.976965 6.131375 30 C 5.828464 5.249886 6.683812 13.809029 6.074972 31 C 4.846310 4.746988 5.348138 12.568730 5.339834 32 H 2.099642 2.152052 6.401854 9.771557 1.080743 33 H 3.229944 2.150831 6.134012 12.303663 3.150048 34 H 3.215909 4.977396 1.977846 8.181071 4.339027 35 H 5.108561 6.101122 3.321216 10.943589 6.142779 36 H 6.974739 8.973184 3.350915 7.706360 8.280837 37 H 6.980394 9.174056 4.069003 5.637113 8.203874 38 H 8.165859 10.403360 5.836394 3.487675 9.236051 39 H 6.665983 8.739760 4.893264 3.488172 7.545873 40 H 5.160472 7.247085 2.520733 5.647836 6.257318 41 H 4.110061 4.392302 4.984840 10.808147 4.448951 42 H 7.002970 6.004053 8.298572 14.987214 6.939149 43 H 6.625253 5.927541 7.431458 14.701554 6.848225 44 H 3.264337 3.970952 4.035002 10.905917 4.128838 45 H 2.521802 4.196690 2.733848 9.136869 3.756413 46 H 5.583599 6.871974 2.968321 9.612888 6.585083 47 H 6.623975 7.853680 3.464492 10.531329 7.699989 48 H 6.029583 6.830814 4.169386 11.308700 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339829 1.550134 0.000000 14 C 4.754947 2.547338 1.559958 0.000000 15 C 5.827333 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956874 2.518776 1.506668 2.483358 17 C 7.216349 4.762579 4.810566 3.914175 4.677899 18 C 6.681229 4.355782 4.268532 3.669722 4.344234 19 C 10.415461 8.933355 8.936727 8.922449 9.254779 20 C 7.408734 5.334220 5.287056 4.936521 5.475385 21 C 8.397903 6.367217 6.524136 6.143336 6.765164 22 C 9.284916 7.447094 7.593978 7.342800 7.879503 23 C 9.286112 7.636798 7.628240 7.536891 7.918287 24 C 8.403451 6.804570 6.607653 6.599923 6.859358 25 C 7.418903 5.607428 5.350677 5.237017 5.548718 26 C 3.205136 2.506589 1.523980 2.531173 3.006429 27 C 3.593356 3.568862 2.536984 3.623738 3.675328 28 C 4.221533 4.698874 3.806982 4.768852 4.683660 29 C 4.521240 5.054502 4.348131 5.121317 5.137264 30 C 4.213686 4.367950 3.843130 4.414485 4.679711 31 C 3.558006 3.090515 2.553822 3.112266 3.643409 32 H 3.132516 4.460998 5.181550 6.618917 7.568535 33 H 1.081515 2.856767 3.538021 4.810384 5.840120 34 H 4.350094 2.645668 1.931016 2.509190 3.071343 35 H 4.876541 2.762279 2.165304 1.092975 2.159884 36 H 8.138790 5.719117 5.868516 4.950107 5.679086 37 H 8.633231 6.514494 6.807197 6.304196 7.042452 38 H 10.123815 8.306799 8.554084 8.274229 8.860568 39 H 8.658437 7.269038 6.956797 7.080159 7.202026 40 H 6.865573 5.126962 4.638758 4.612707 4.771590 41 H 3.907197 3.820870 2.739721 3.875050 3.818977 42 H 5.344881 6.099529 5.431068 6.173095 6.106323 43 H 4.866571 5.044454 4.688200 5.085142 5.396900 44 H 2.735797 1.091203 2.188984 2.810393 4.234235 45 H 3.311976 1.091438 2.178579 2.765556 4.189094 46 H 6.001779 4.198311 2.769941 2.164907 1.091999 47 H 6.785682 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239773 2.812165 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236307 5.758708 10.319303 6.777347 27 C 4.886681 7.252465 6.585219 10.595937 7.417486 28 C 6.136731 8.537701 7.935273 11.943175 8.798837 29 C 6.574812 8.974359 8.560527 12.967545 9.573610 30 C 5.854533 8.179460 7.946963 12.750067 9.092423 31 C 4.506647 6.814099 6.585694 11.490378 7.752085 32 H 6.803331 8.041403 7.145985 9.020308 7.254880 33 H 5.688023 7.593468 7.199369 11.312001 8.078405 34 H 2.488809 4.244435 3.228604 7.126984 3.829410 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734847 2.724670 4.588557 2.160833 38 H 6.861861 5.068371 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776324 4.027461 2.685804 4.597540 2.150716 41 H 4.924843 7.180327 6.336990 9.863338 6.983866 42 H 7.639942 10.041100 9.638631 13.992601 10.647013 43 H 6.488373 8.720227 8.631110 13.624530 9.850649 44 H 3.342827 5.069588 4.941418 9.816878 6.063106 45 H 2.571805 3.923461 3.506001 8.053153 4.429686 46 H 2.756898 4.791134 4.174006 8.553717 5.068474 47 H 2.695048 4.494708 4.395781 9.426827 5.581142 48 H 3.437680 5.711735 5.399112 10.229163 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038168 9.086518 9.048282 7.955091 6.740162 27 C 8.738881 9.656881 9.422236 8.215509 7.123183 28 C 10.120793 11.042760 10.790430 9.565347 8.493512 29 C 10.854722 11.875767 11.752159 10.585365 9.433389 30 C 10.305493 11.423938 11.461632 10.390988 9.153352 31 C 8.942563 10.082168 10.175552 9.153881 7.886936 32 H 8.055094 8.510734 8.220154 7.432405 6.915355 33 H 9.090230 10.064961 10.129814 9.235331 8.168634 34 H 5.154731 6.041340 5.872636 4.756446 3.573432 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924832 4.245392 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129826 8.761516 7.499717 6.508651 42 H 11.934014 12.945456 12.795719 11.609549 10.477806 43 H 11.013560 12.184061 12.307447 11.285923 10.016265 44 H 7.009762 8.170544 8.489873 7.732964 6.498086 45 H 5.365053 6.456358 6.741797 6.029317 4.846834 46 H 6.425260 7.410923 7.280205 6.125155 4.893770 47 H 6.780474 7.934142 8.075843 7.110710 5.798460 48 H 7.825598 8.926431 8.915811 7.805249 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532951 5.462915 6.244225 7.014413 7.069453 33 H 3.045259 3.540196 3.908220 3.884742 3.429494 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743046 4.022255 4.969793 5.021809 4.066067 36 H 7.287365 8.326459 9.605255 10.008542 9.167173 37 H 8.326608 9.166124 10.530110 11.147961 10.475011 38 H 10.060478 10.675855 12.061975 12.863596 12.365156 39 H 8.191626 8.269801 9.571486 10.685923 10.631837 40 H 5.930631 6.197842 7.548630 8.540436 8.353474 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746684 3.990762 4.917889 4.969552 4.035288 45 H 3.457257 4.471179 5.688348 6.113846 5.417629 46 H 3.347388 3.694091 4.800129 5.516422 5.289817 47 H 4.007577 4.730945 5.656620 5.990075 5.435391 48 H 2.667836 3.178194 3.938665 4.280917 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375664 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967809 4.926336 0.000000 35 H 2.796753 7.125197 4.719867 3.514822 0.000000 36 H 7.805897 8.862612 8.517817 5.285142 5.201970 37 H 9.093499 8.520079 9.255227 5.683777 6.805547 38 H 11.009768 9.279352 10.905235 7.065399 8.938874 39 H 9.467413 7.467724 9.521330 5.037068 8.088455 40 H 7.143358 6.521079 7.581769 2.782652 5.628291 41 H 3.371847 5.124644 4.129486 3.185815 4.516371 42 H 3.388286 7.772720 4.646758 6.937083 6.028557 43 H 2.134558 7.862649 3.941968 6.556737 4.534213 44 H 2.799885 5.165123 2.693951 3.631330 2.579789 45 H 4.099202 4.604730 3.798471 2.526332 3.094631 46 H 4.288383 7.320198 6.177608 2.623586 3.062939 47 H 4.441997 8.546106 6.759275 3.893379 2.514764 48 H 3.111573 7.776583 5.647234 3.725149 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298221 4.959740 2.479161 0.000000 41 H 8.257100 8.866409 10.171779 7.449289 5.535790 42 H 11.070754 12.231045 13.937630 11.671091 9.565524 43 H 9.656059 11.097383 13.092069 11.581019 9.260683 44 H 5.955588 7.009291 8.973169 8.261346 6.070369 45 H 4.829158 5.474946 7.277820 6.601028 4.538358 46 H 5.804340 6.860893 8.438119 6.353289 4.009184 47 H 5.388492 6.968748 8.867398 7.527487 5.133046 48 H 6.710698 8.105399 9.918126 8.070740 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485104 5.966871 4.506958 0.000000 45 H 4.552399 7.169273 6.066823 1.778052 0.000000 46 H 3.522581 6.479407 6.126613 4.755406 4.377778 47 H 4.895917 6.910534 6.020035 4.915175 4.848632 48 H 3.518316 5.183444 4.621816 4.442184 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904621371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000008 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 625. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000002913 -0.000001177 2 9 -0.000000878 -0.000001375 -0.000000265 3 9 0.000001060 0.000002858 0.000000849 4 8 0.000000573 0.000000732 0.000000290 5 7 -0.000001637 0.000000889 0.000000764 6 7 -0.000002048 0.000001124 0.000001028 7 7 -0.000003052 0.000002372 0.000001687 8 7 0.000000749 -0.000001082 -0.000000268 9 7 0.000001388 0.000001188 0.000000301 10 6 -0.000002662 0.000002162 0.000001696 11 6 -0.000002556 0.000001226 0.000001216 12 6 -0.000001621 -0.000000252 0.000000329 13 6 -0.000000023 0.000000011 0.000000045 14 6 0.000000519 -0.000001065 -0.000000723 15 6 0.000001795 -0.000000884 -0.000000890 16 6 0.000000272 -0.000001480 -0.000000765 17 6 0.000000257 -0.000002551 -0.000001141 18 6 0.000000445 -0.000001518 -0.000000838 19 6 0.000000857 0.000000974 -0.000000324 20 6 0.000000552 -0.000000851 -0.000000594 21 6 0.000000131 -0.000001392 -0.000000624 22 6 0.000000373 -0.000000867 -0.000000398 23 6 0.000001133 0.000000115 -0.000000096 24 6 0.000001422 0.000000702 -0.000000035 25 6 0.000001255 0.000000181 -0.000000300 26 6 -0.000000147 0.000000472 0.000000061 27 6 0.000000520 0.000001454 0.000000394 28 6 0.000000555 0.000001768 0.000000710 29 6 -0.000000015 0.000001229 0.000000435 30 6 -0.000000392 0.000000114 0.000000144 31 6 -0.000000561 -0.000000314 0.000000066 32 1 -0.000002770 0.000002914 0.000001956 33 1 -0.000002530 0.000000803 0.000001123 34 1 0.000000459 0.000000583 0.000000106 35 1 0.000000102 -0.000001752 -0.000000752 36 1 0.000000059 -0.000003246 -0.000001364 37 1 -0.000000236 -0.000002280 -0.000000838 38 1 0.000000021 -0.000001270 -0.000000521 39 1 0.000001844 0.000001580 0.000000106 40 1 0.000001546 0.000000560 -0.000000151 41 1 0.000000823 0.000001998 0.000000586 42 1 0.000000119 0.000001488 0.000000569 43 1 -0.000000810 -0.000000457 0.000000041 44 1 -0.000001878 -0.000000962 0.000000224 45 1 -0.000001456 -0.000000543 0.000000152 46 1 0.000002262 -0.000000220 -0.000000697 47 1 0.000002287 -0.000001599 -0.000001313 48 1 0.000001932 -0.000000624 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001243 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 0.000000086 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= -4.09D-12 DEPred=-1.26D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.44303604D-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= 2.02424730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 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2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 -0.00001 -0.00001 1.23791 D6 -0.88182 0.00000 0.00000 -0.00000 -0.00000 -0.88182 D7 -2.98004 0.00000 0.00000 -0.00000 -0.00000 -2.98005 D8 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08477 0.00000 0.00000 0.00001 0.00001 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 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-0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000039 0.000004 NO Predicted change in Energy=-4.814537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947827 6.665226 2 9 0 -2.011069 10.803303 2.889639 3 9 0 2.350922 9.528680 -0.057002 4 8 0 1.107021 8.410682 4.442766 5 7 0 1.134001 11.171119 5.057312 6 7 0 2.183025 10.901952 5.860143 7 7 0 2.700862 12.556669 4.412156 8 7 0 -0.483139 7.355945 6.490739 9 7 0 3.712747 4.224485 12.038992 10 6 0 3.095357 11.756944 5.438354 11 6 0 1.461310 12.153735 4.199012 12 6 0 -0.086762 10.393078 5.138064 13 6 0 -0.044944 9.172870 4.182941 14 6 0 -1.330278 8.308137 4.366301 15 6 0 -1.303734 7.079556 3.447139 16 6 0 -1.463340 7.861017 5.798930 17 6 0 -2.194671 7.256140 8.036027 18 6 0 -0.876023 7.013155 7.769759 19 6 0 2.938074 4.697835 11.320219 20 6 0 0.107439 6.424292 8.696812 21 6 0 -0.143030 6.371695 10.074294 22 6 0 0.779570 5.803391 10.938324 23 6 0 1.975734 5.285396 10.427493 24 6 0 2.242378 5.340004 9.055152 25 6 0 1.310135 5.907399 8.199189 26 6 0 0.061349 9.664368 2.744314 27 6 0 1.175570 9.352819 1.966128 28 6 0 1.266259 9.841964 0.672076 29 6 0 0.287215 10.640529 0.103492 30 6 0 -0.829286 10.957367 0.870838 31 6 0 -0.919816 10.467446 2.162871 32 1 0 4.075983 11.809884 5.889547 33 1 0 0.773151 12.537930 3.458400 34 1 0 0.973114 7.974676 5.303970 35 1 0 -2.195463 8.928506 4.118930 36 1 0 -2.751173 7.051733 8.938617 37 1 0 -1.057131 6.792165 10.479407 38 1 0 0.584336 5.765809 12.003947 39 1 0 3.171345 4.937269 8.667617 40 1 0 1.505770 5.947168 7.133927 41 1 0 1.965748 8.735889 2.374008 42 1 0 0.400654 11.002011 -0.911389 43 1 0 -1.628449 11.578226 0.483483 44 1 0 -0.935161 11.038162 4.903948 45 1 0 -0.171105 10.053119 6.171771 46 1 0 -0.415894 6.478980 3.655730 47 1 0 -2.191680 6.465501 3.611381 48 1 0 -1.283262 7.386183 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828562 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660343 4.226029 4.800534 0.000000 5 N 5.455326 3.837390 5.507696 2.828145 0.000000 6 N 5.988054 5.140432 6.076732 3.061563 1.348124 7 N 7.641813 5.253060 5.409672 4.441900 2.188842 8 N 2.555500 5.214093 7.458257 2.799156 4.384678 9 N 9.343795 12.639366 13.277881 9.056308 10.180840 10 C 7.260752 5.786273 5.976478 4.017729 2.082138 11 C 6.583812 3.949119 5.078975 3.767677 1.345119 12 C 4.072387 2.987750 5.803292 2.416289 1.449873 13 C 4.022144 2.862968 4.883021 1.405511 2.479402 14 C 2.842662 2.978231 5.882735 2.440653 3.840161 15 C 3.723333 3.831112 5.624386 2.928294 5.027533 16 C 1.734084 4.173850 7.184820 2.957713 4.272347 17 C 1.716941 6.253110 9.556358 5.014545 5.939685 18 C 2.539520 6.282446 8.831718 4.117576 5.355953 19 C 8.188669 11.525859 12.374286 8.027287 9.185972 20 C 3.984497 7.575425 9.555088 4.800189 6.068950 21 C 4.696624 8.645692 10.900895 6.118350 7.059418 22 C 6.071651 9.877657 11.715124 7.006958 7.970221 23 C 6.755329 10.156826 11.316840 6.807278 8.011809 24 C 6.293540 9.271083 10.029364 5.656165 7.156334 25 C 4.977574 7.949314 9.075330 4.518672 6.132631 26 C 5.240885 2.369221 3.620487 2.355822 2.961561 27 C 6.417434 3.620972 2.346367 2.650671 3.586553 28 C 7.575778 4.072179 1.343947 4.036339 4.584151 29 C 7.801989 3.615414 2.349650 4.947080 5.053603 30 C 6.869140 2.344334 3.607736 4.795160 4.628904 31 C 5.549267 1.353449 4.062862 3.679166 3.618163 32 H 8.066271 6.860382 6.598574 4.739460 3.123442 33 H 6.731401 3.329309 4.889069 4.256128 2.134223 34 H 4.164960 4.768173 5.749201 0.974528 3.209980 35 H 2.834520 2.249449 6.202276 3.358483 4.122524 36 H 2.452788 7.156268 10.634275 6.078246 6.865016 37 H 4.417685 8.637350 11.406983 6.613939 7.305848 38 H 6.771032 10.732338 12.757215 8.027454 8.819028 39 H 7.120636 9.728967 9.893085 5.845973 7.486385 40 H 4.918577 7.346032 8.077808 3.670184 5.633845 41 H 6.582428 4.511668 2.585863 2.263390 3.717831 42 H 8.834447 4.505964 2.589251 5.990068 6.015961 43 H 7.292107 2.556656 4.508676 5.761254 5.358804 44 H 4.094445 2.295686 6.139047 3.359590 2.079094 45 H 3.531365 3.836748 6.740421 2.705673 2.048230 46 H 4.207425 4.672392 5.544396 2.582667 5.136417 47 H 3.481125 4.401143 6.593583 3.918719 5.940852 48 H 4.619309 3.528055 4.881533 3.307593 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481098 6.442507 0.000000 9 N 9.225334 11.340980 7.628539 0.000000 10 C 1.319571 1.359510 5.769050 10.034318 0.000000 11 C 2.201634 1.320710 5.661421 11.375732 2.088905 12 C 2.435628 3.602626 3.348287 10.005530 3.475081 13 C 3.281245 4.363723 2.969708 10.016202 4.256170 14 C 4.615489 5.856810 2.477409 10.048806 5.712252 15 C 5.708833 6.853233 3.164375 10.350674 6.722714 16 C 4.748368 6.427508 1.301726 8.885641 6.007493 17 C 6.098412 8.074298 2.308077 7.753209 7.415493 18 C 5.303503 7.402577 1.381215 6.860017 6.611418 19 C 8.299011 10.466081 6.487998 1.157935 9.189781 20 C 5.692467 7.917712 2.466479 5.385867 6.926931 21 C 6.610055 8.854458 3.731794 4.830897 7.808969 22 C 7.331638 9.585874 4.877075 3.508268 8.429551 23 C 7.242192 9.464750 5.082446 2.596089 8.247787 24 C 6.414582 8.593478 4.250726 3.508515 7.415249 25 C 5.583783 7.777437 2.869307 4.832063 6.710172 26 C 3.967558 4.256070 4.434071 11.371723 4.565296 27 C 4.310235 4.309782 5.216409 11.584458 4.639154 28 C 5.374019 4.838999 6.564871 12.913101 5.452537 29 C 6.066421 5.297345 7.223494 13.976983 6.131296 30 C 5.828401 5.249823 6.683813 13.809035 6.074895 31 C 4.846260 4.746940 5.348137 12.568730 5.339776 32 H 2.099642 2.152052 6.401921 9.771688 1.080743 33 H 3.229944 2.150830 6.134029 12.303705 3.150047 34 H 3.215922 4.977460 1.977858 8.181078 4.339070 35 H 5.108567 6.101110 3.321217 10.943589 6.142777 36 H 6.974775 8.973174 3.350915 7.706355 8.280867 37 H 6.980441 9.174069 4.069003 5.637111 8.203926 38 H 8.165911 10.403401 5.836394 3.487674 9.236122 39 H 6.666043 8.739883 4.893265 3.488173 7.545984 40 H 5.160531 7.247192 2.520735 5.647835 6.257416 41 H 4.110009 4.392357 4.984854 10.808177 4.448933 42 H 7.002893 6.004003 8.298578 14.987234 6.939063 43 H 6.625191 5.927458 7.431455 14.701554 6.848141 44 H 3.264344 3.970943 4.034966 10.905874 4.128839 45 H 2.521816 4.196689 2.733835 9.136825 3.756421 46 H 5.583592 6.872020 2.968311 9.612883 6.585100 47 H 6.623977 7.853696 3.464493 10.531337 7.699998 48 H 6.029554 6.830820 4.169380 11.308694 6.893021 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339852 1.550134 0.000000 14 C 4.754953 2.547338 1.559959 0.000000 15 C 5.827355 3.914035 2.551062 1.534592 0.000000 16 C 5.435140 2.956864 2.518775 1.506668 2.483360 17 C 7.216324 4.762547 4.810557 3.914175 4.677910 18 C 6.681237 4.355759 4.268528 3.669721 4.344237 19 C 10.415511 8.933335 8.936726 8.922448 9.254778 20 C 7.408758 5.334198 5.287054 4.936520 5.475386 21 C 8.397907 6.367186 6.524128 6.143334 6.765167 22 C 9.284932 7.447065 7.593972 7.342799 7.879505 23 C 9.286156 7.636777 7.628238 7.536891 7.918286 24 C 8.403517 6.804559 6.607658 6.599924 6.859355 25 C 7.418962 5.607418 5.350682 5.237018 5.548716 26 C 3.205150 2.506590 1.523980 2.531172 3.006437 27 C 3.593403 3.568865 2.536985 3.623737 3.675332 28 C 4.221565 4.698877 3.806982 4.768851 4.683667 29 C 4.521236 5.054503 4.348132 5.121316 5.137277 30 C 4.213653 4.367949 3.843130 4.414485 4.679727 31 C 3.557977 3.090514 2.553822 3.112266 3.643423 32 H 3.132516 4.460999 5.181542 6.618925 7.568534 33 H 1.081515 2.856766 3.538060 4.810390 5.840156 34 H 4.350151 2.645664 1.931015 2.509191 3.071335 35 H 4.876526 2.762286 2.165304 1.092975 2.159884 36 H 8.138753 5.719080 5.868506 4.950108 5.679101 37 H 8.633212 6.514457 6.807185 6.304193 7.042457 38 H 10.123819 8.306766 8.554075 8.274226 8.860570 39 H 8.658524 7.269035 6.956806 7.080161 7.202021 40 H 6.865653 5.126963 4.638771 4.612711 4.771585 41 H 3.907271 3.820874 2.739721 3.875048 3.818974 42 H 5.344872 6.099529 5.431069 6.173095 6.106337 43 H 4.866516 5.044452 4.688199 5.085142 5.396918 44 H 2.735784 1.091203 2.188984 2.810377 4.234229 45 H 3.311971 1.091438 2.178578 2.765569 4.189098 46 H 6.001825 4.198310 2.769947 2.164907 1.091999 47 H 6.785695 4.710340 3.502144 2.169614 1.092011 48 H 5.788126 4.239775 2.812162 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608775 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024236 2.501925 3.721201 1.401056 22 C 5.973093 4.402262 3.774164 2.455043 2.421085 23 C 6.315429 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939392 3.765114 2.454975 2.421167 25 C 4.155723 3.758908 2.487246 3.722103 1.400459 26 C 3.861014 6.236299 5.758706 10.319309 6.777348 27 C 4.886685 7.252466 6.585226 10.595957 7.417498 28 C 6.136734 8.537699 7.935279 11.943198 8.798849 29 C 6.574811 8.974350 8.560527 12.967560 9.573616 30 C 5.854528 8.179443 7.946956 12.750070 9.092420 31 C 4.506641 6.814081 6.585684 11.490375 7.752079 32 H 6.803371 8.041459 7.146059 9.020436 7.254976 33 H 5.688013 7.593415 7.199357 11.312037 8.078410 34 H 2.488818 4.244443 3.228614 7.126990 3.829420 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601544 2.936633 37 H 4.818124 2.734845 2.724670 4.588556 2.160833 38 H 6.861859 5.068368 4.649394 2.673600 3.405609 39 H 6.185303 5.879643 4.636447 2.673582 3.405820 40 H 3.776327 4.027463 2.685805 4.597539 2.150717 41 H 4.924849 7.180335 6.337003 9.863366 6.983885 42 H 7.639941 10.041092 9.638632 13.992618 10.647019 43 H 6.488365 8.720204 8.631098 13.624527 9.850641 44 H 3.342785 5.069514 4.941361 9.816833 6.063054 45 H 2.571807 3.923437 3.505975 8.053109 4.429651 46 H 2.756896 4.791141 4.174003 8.553711 5.068469 47 H 2.695055 4.494732 4.395793 9.426834 5.581152 48 H 3.437682 5.711746 5.399113 10.229157 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038164 9.086516 9.048287 7.955104 6.740174 27 C 8.738888 9.656891 9.422254 8.215535 7.123207 28 C 10.120799 11.042771 10.790451 9.565376 8.493537 29 C 10.854720 11.875769 11.752171 10.585388 9.433409 30 C 10.305481 11.423929 11.461633 10.391000 9.153362 31 C 8.942549 10.082157 10.175550 9.153887 7.886942 32 H 8.055189 8.510842 8.220276 7.432530 6.915467 33 H 9.090209 10.064955 10.129843 9.235388 8.168683 34 H 5.154737 6.041347 5.872644 4.756457 3.573445 35 H 6.798244 8.069776 8.394587 7.545731 6.169669 36 H 2.924828 4.245389 5.261211 5.280070 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326510 9.129845 8.761542 7.499749 6.508681 42 H 11.934013 12.945460 12.795734 11.609574 10.477827 43 H 11.013541 12.184046 12.307444 11.285930 10.016271 44 H 7.009698 8.170484 8.489827 7.732932 6.498053 45 H 5.365012 6.456314 6.741755 6.029281 4.846803 46 H 6.425257 7.410919 7.280199 6.125147 4.893762 47 H 6.780488 7.934155 8.075851 7.110714 5.798464 48 H 7.825598 8.926430 8.915807 7.805242 6.523428 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532903 5.462854 6.244138 7.014313 7.069363 33 H 3.045315 3.540303 3.908323 3.884799 3.429498 34 H 3.199721 3.616830 5.002714 5.884064 5.638950 35 H 2.743039 4.022245 4.969782 5.021797 4.066057 36 H 7.287355 8.326458 9.605252 10.008531 9.167153 37 H 8.326597 9.166124 10.530108 11.147950 10.474991 38 H 10.060472 10.675861 12.061981 12.863593 12.365142 39 H 8.191645 8.269834 9.571524 10.685954 10.631857 40 H 5.930652 6.197874 7.548664 8.540465 8.353495 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746700 3.990783 4.917915 4.969576 4.035308 45 H 3.457257 4.471173 5.688344 6.113846 5.417634 46 H 3.347408 3.694113 4.800156 5.516453 5.289846 47 H 4.007580 4.730945 5.656621 5.990080 5.435398 48 H 2.667840 3.178185 3.938663 4.280930 3.910834 31 32 33 34 35 31 C 0.000000 32 H 6.375598 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967848 4.926399 0.000000 35 H 2.796744 7.125198 4.719842 3.514825 0.000000 36 H 7.805876 8.862668 8.517747 5.285149 5.201969 37 H 9.093477 8.520163 9.255177 5.683782 6.805544 38 H 11.009752 9.279458 10.905213 7.065404 8.938872 39 H 9.467427 7.467856 9.521414 5.037080 8.088458 40 H 7.143373 6.521190 7.581846 2.782670 5.628295 41 H 3.371846 5.124602 4.129613 3.185820 4.516362 42 H 3.388286 7.772608 4.646812 6.937086 6.028545 43 H 2.134558 7.862553 3.941934 6.556738 4.534203 44 H 2.799902 5.165126 2.693928 3.631319 2.579779 45 H 4.099209 4.604740 3.798459 2.526311 3.094662 46 H 4.288406 7.320208 6.177673 2.623575 3.062939 47 H 4.442002 8.546114 6.759292 3.893378 2.514759 48 H 3.111594 7.776554 5.647277 3.725133 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304601 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294491 4.960165 4.302348 0.000000 40 H 4.753791 4.298223 4.959741 2.479161 0.000000 41 H 8.257107 8.866418 10.171795 7.449328 5.535827 42 H 11.070742 12.231034 13.937628 11.671126 9.565555 43 H 9.656032 11.097355 13.092048 11.581035 9.260700 44 H 5.955507 7.009216 8.973102 8.261325 6.070352 45 H 4.829131 5.474906 7.277775 6.600996 4.538336 46 H 5.804349 6.860892 8.438116 6.353280 4.009174 47 H 5.388520 6.968766 8.867413 7.527487 5.133044 48 H 6.710713 8.105402 9.918126 8.070731 5.680610 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485123 5.966897 4.506976 0.000000 45 H 4.552389 7.169273 6.066830 1.778051 0.000000 46 H 3.522595 6.479440 6.126643 4.755400 4.377769 47 H 4.895913 6.910540 6.020044 4.915160 4.848642 48 H 3.518295 5.183457 4.621845 4.442191 4.752211 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722479 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901324614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2853 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1618 1399. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000002911 -0.000001250 2 9 -0.000001106 -0.000001262 -0.000000265 3 9 0.000000997 0.000002862 0.000000928 4 8 0.000000107 0.000001008 -0.000000023 5 7 -0.000002257 0.000000378 0.000000927 6 7 -0.000002187 0.000001810 0.000001097 7 7 -0.000002478 0.000001935 0.000001646 8 7 0.000000303 -0.000000681 -0.000000740 9 7 0.000001162 0.000001358 -0.000000032 10 6 -0.000002622 0.000002251 0.000001682 11 6 -0.000002587 0.000001213 0.000001380 12 6 -0.000001303 -0.000000297 0.000000238 13 6 -0.000000123 0.000000150 -0.000000207 14 6 0.000000385 -0.000001408 -0.000000581 15 6 0.000002083 -0.000000745 -0.000000803 16 6 0.000000897 -0.000001576 -0.000000793 17 6 0.000000168 -0.000002736 -0.000001127 18 6 0.000000502 -0.000001449 -0.000000606 19 6 0.000001483 0.000000521 0.000000447 20 6 0.000000811 -0.000001038 -0.000000567 21 6 0.000000354 -0.000001456 -0.000000813 22 6 0.000000564 -0.000000991 -0.000000567 23 6 0.000000736 0.000000367 -0.000000336 24 6 0.000001409 0.000000736 0.000000127 25 6 0.000000785 0.000000319 -0.000000147 26 6 0.000000094 0.000000187 0.000000502 27 6 0.000000433 0.000001529 0.000000509 28 6 0.000000427 0.000001895 0.000000587 29 6 0.000000208 0.000001017 0.000000507 30 6 -0.000000506 0.000000068 0.000000110 31 6 -0.000000358 -0.000000232 0.000000164 32 1 -0.000002845 0.000002958 0.000001954 33 1 -0.000002702 0.000000765 0.000000887 34 1 0.000000559 0.000000480 0.000000139 35 1 0.000000114 -0.000001667 -0.000000753 36 1 -0.000000023 -0.000003265 -0.000001371 37 1 -0.000000340 -0.000002224 -0.000000881 38 1 0.000000119 -0.000001269 -0.000000597 39 1 0.000001759 0.000001589 0.000000193 40 1 0.000001483 0.000000605 -0.000000248 41 1 0.000000928 0.000002001 0.000000568 42 1 0.000000087 0.000001483 0.000000591 43 1 -0.000000793 -0.000000483 -0.000000001 44 1 -0.000001720 -0.000000744 -0.000000026 45 1 -0.000001426 -0.000000630 0.000000239 46 1 0.000002187 -0.000000187 -0.000000720 47 1 0.000002180 -0.000001673 -0.000001253 48 1 0.000001922 -0.000000560 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000115 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= 4.37D-11 DEPred=-4.81D-11 R=-9.07D-01 Trust test=-9.07D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.10116236D-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: 0.41461 0.58539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.855779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947813 6.665226 2 9 0 -2.011078 10.803304 2.889629 3 9 0 2.350917 9.528671 -0.057001 4 8 0 1.107011 8.410689 4.442766 5 7 0 1.134007 11.171113 5.057318 6 7 0 2.183005 10.901949 5.860183 7 7 0 2.700905 12.556624 4.412170 8 7 0 -0.483140 7.355958 6.490742 9 7 0 3.712766 4.224504 12.038984 10 6 0 3.095361 11.756919 5.438398 11 6 0 1.461352 12.153704 4.199003 12 6 0 -0.086769 10.393090 5.138057 13 6 0 -0.044953 9.172878 4.182939 14 6 0 -1.330288 8.308146 4.366304 15 6 0 -1.303749 7.079568 3.447140 16 6 0 -1.463344 7.861024 5.798933 17 6 0 -2.194675 7.256126 8.036024 18 6 0 -0.876024 7.013156 7.769759 19 6 0 2.938089 4.697851 11.320212 20 6 0 0.107442 6.424296 8.696810 21 6 0 -0.143037 6.371673 10.074289 22 6 0 0.779567 5.803372 10.938317 23 6 0 1.975744 5.285408 10.427488 24 6 0 2.242398 5.340043 9.055150 25 6 0 1.310151 5.907434 8.199189 26 6 0 0.061341 9.664369 2.744311 27 6 0 1.175563 9.352818 1.966128 28 6 0 1.266254 9.841958 0.672074 29 6 0 0.287209 10.640519 0.103486 30 6 0 -0.829293 10.957360 0.870829 31 6 0 -0.919823 10.467445 2.162865 32 1 0 4.075976 11.809855 5.889616 33 1 0 0.773219 12.537890 3.458363 34 1 0 0.973106 7.974687 5.303973 35 1 0 -2.195472 8.928518 4.118938 36 1 0 -2.751178 7.051709 8.938612 37 1 0 -1.057149 6.792118 10.479402 38 1 0 0.584325 5.765769 12.003939 39 1 0 3.171375 4.937331 8.667615 40 1 0 1.505793 5.947223 7.133929 41 1 0 1.965742 8.735891 2.374011 42 1 0 0.400649 11.001996 -0.911397 43 1 0 -1.628455 11.578217 0.483470 44 1 0 -0.935155 11.038184 4.903926 45 1 0 -0.171129 10.053138 6.171765 46 1 0 -0.415909 6.478990 3.655724 47 1 0 -2.191695 6.465512 3.611386 48 1 0 -1.283285 7.386197 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226028 4.800531 0.000000 5 N 5.455338 3.837410 5.507699 2.828134 0.000000 6 N 5.988043 5.140452 6.076772 3.061570 1.348124 7 N 7.641827 5.253098 5.409666 4.441870 2.188842 8 N 2.555499 5.214096 7.458251 2.799150 4.384663 9 N 9.343796 12.639370 13.277864 9.056303 10.180817 10 C 7.260748 5.786304 5.976512 4.017720 2.082138 11 C 6.583837 3.949153 5.078947 3.767644 1.345119 12 C 4.072406 2.987752 5.803289 2.416289 1.449873 13 C 4.022150 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840160 15 C 3.723323 3.831102 5.624384 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272343 17 C 1.716941 6.253124 9.556356 5.014544 5.939692 18 C 2.539520 6.282455 8.831713 4.117573 5.355946 19 C 8.188671 11.525864 12.374271 8.027284 9.185950 20 C 3.984498 7.575433 9.555079 4.800186 6.068937 21 C 4.696624 8.645708 10.900895 6.118354 7.059424 22 C 6.071651 9.877671 11.715120 7.006961 7.970221 23 C 6.755330 10.156832 11.316826 6.807273 8.011789 24 C 6.293540 9.271079 10.029341 5.656152 7.156295 25 C 4.977574 7.949310 9.075309 4.518658 6.132593 26 C 5.240891 2.369221 3.620487 2.355820 2.961568 27 C 6.417436 3.620973 2.346366 2.650668 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584158 29 C 7.801995 3.615414 2.349650 4.947077 5.053617 30 C 6.869151 2.344334 3.607736 4.795158 4.628923 31 C 5.549278 1.353449 4.062862 3.679165 3.618180 32 H 8.066257 6.860414 6.598627 4.739457 3.123442 33 H 6.731442 3.329347 4.888999 4.256084 2.134222 34 H 4.164958 4.768174 5.749198 0.974528 3.209963 35 H 2.834520 2.249450 6.202283 3.358482 4.122526 36 H 2.452787 7.156284 10.634273 6.078246 6.865026 37 H 4.417686 8.637375 11.406991 6.613950 7.305871 38 H 6.771033 10.732358 12.757216 8.027461 8.819038 39 H 7.120637 9.728956 9.893053 5.845953 7.486331 40 H 4.918577 7.346018 8.077777 3.670157 5.633787 41 H 6.582428 4.511668 2.585862 2.263388 3.717825 42 H 8.834454 4.505964 2.589252 5.990066 6.015977 43 H 7.292120 2.556657 4.508675 5.761253 5.358826 44 H 4.094488 2.295685 6.139031 3.359589 2.079094 45 H 3.531372 3.836740 6.740424 2.705682 2.048229 46 H 4.207417 4.672382 5.544386 2.582669 5.136411 47 H 3.481107 4.401136 6.593583 3.918720 5.940849 48 H 4.619298 3.528038 4.881537 3.307599 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442479 0.000000 9 N 9.225293 11.340916 7.628540 0.000000 10 C 1.319571 1.359510 5.769016 10.034251 0.000000 11 C 2.201634 1.320710 5.661403 11.375692 2.088905 12 C 2.435627 3.602626 3.348289 10.005535 3.475080 13 C 3.281254 4.363716 2.969707 10.016201 4.256173 14 C 4.615487 5.856807 2.477410 10.048808 5.712249 15 C 5.708838 6.853224 3.164380 10.350681 6.722714 16 C 4.748351 6.427499 1.301726 8.885642 6.007476 17 C 6.098393 8.074299 2.308076 7.753211 7.415476 18 C 5.303475 7.402558 1.381215 6.860018 6.611386 19 C 8.298970 10.466022 6.487999 1.157935 9.189718 20 C 5.692433 7.917678 2.466479 5.385868 6.926887 21 C 6.610036 8.854447 3.731796 4.830898 7.808942 22 C 7.331615 9.585852 4.877077 3.508269 8.429515 23 C 7.242152 9.464697 5.082446 2.596090 8.247727 24 C 6.414526 8.593400 4.250724 3.508515 7.415169 25 C 5.583727 7.777367 2.869305 4.832063 6.710098 26 C 3.967584 4.256077 4.434069 11.371718 4.565319 27 C 4.310268 4.309775 5.216405 11.584448 4.639179 28 C 5.374057 4.839004 6.564867 12.913088 5.452573 29 C 6.066461 5.297372 7.223491 13.976974 6.131342 30 C 5.828436 5.249861 6.683812 13.809031 6.074939 31 C 4.846287 4.746969 5.348137 12.568728 5.339809 32 H 2.099642 2.152052 6.401881 9.771602 1.080743 33 H 3.229944 2.150831 6.134018 12.303673 3.150048 34 H 3.215912 4.977424 1.977852 8.181075 4.339045 35 H 5.108564 6.101119 3.321216 10.943589 6.142780 36 H 6.974757 8.973181 3.350915 7.706359 8.280852 37 H 6.980437 9.174083 4.069006 5.637112 8.203920 38 H 8.165896 10.403393 5.836396 3.487674 9.236098 39 H 6.665975 8.739782 4.893263 3.488173 7.545886 40 H 5.160461 7.247099 2.520730 5.647836 6.257325 41 H 4.110038 4.392330 4.984848 10.808164 4.448946 42 H 7.002935 6.004033 8.298575 14.987224 6.939112 43 H 6.625226 5.927506 7.431456 14.701553 6.848189 44 H 3.264340 3.970947 4.034983 10.905891 4.128838 45 H 2.521808 4.196689 2.733839 9.136842 3.756415 46 H 5.583597 6.871999 2.968319 9.612893 6.585094 47 H 6.623976 7.853689 3.464498 10.531343 7.699995 48 H 6.029569 6.830818 4.169385 11.308702 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754952 2.547339 1.559959 0.000000 15 C 5.827345 3.914035 2.551062 1.534591 0.000000 16 C 5.435138 2.956869 2.518775 1.506668 2.483359 17 C 7.216339 4.762566 4.810562 3.914174 4.677904 18 C 6.681232 4.355771 4.268531 3.669722 4.344237 19 C 10.415475 8.933340 8.936726 8.922450 9.254784 20 C 7.408742 5.334207 5.287055 4.936521 5.475388 21 C 8.397913 6.367210 6.524138 6.143337 6.765166 22 C 9.284929 7.447085 7.593980 7.342802 7.879506 23 C 9.286125 7.636784 7.628239 7.536892 7.918291 24 C 8.403462 6.804552 6.607649 6.599924 6.859364 25 C 7.418911 5.607409 5.350672 5.237017 5.548724 26 C 3.205144 2.506589 1.523979 2.531172 3.006433 27 C 3.593379 3.568862 2.536984 3.623738 3.675330 28 C 4.221548 4.698874 3.806981 4.768851 4.683664 29 C 4.521239 5.054501 4.348131 5.121316 5.137270 30 C 4.213673 4.367949 3.843129 4.414485 4.679718 31 C 3.557995 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181548 6.618922 7.568536 33 H 1.081515 2.856767 3.538039 4.810388 5.840137 34 H 4.350118 2.645664 1.931016 2.509191 3.071341 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138775 5.719101 5.868512 4.950107 5.679092 37 H 8.633242 6.514492 6.807202 6.304198 7.042453 38 H 10.123829 8.306793 8.554088 8.274230 8.860570 39 H 8.658448 7.269016 6.956791 7.080159 7.202033 40 H 6.865579 5.126938 4.638750 4.612707 4.771598 41 H 3.907231 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099528 5.431068 6.173095 6.106330 43 H 4.866548 5.044453 4.688199 5.085142 5.396908 44 H 2.735791 1.091203 2.188984 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001803 4.198312 2.769945 2.164907 1.091999 47 H 6.785690 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319305 6.777348 27 C 4.886683 7.252466 6.585223 10.595948 7.417493 28 C 6.136732 8.537700 7.935276 11.943187 8.798843 29 C 6.574811 8.974354 8.560527 12.967553 9.573613 30 C 5.854530 8.179452 7.946960 12.750068 9.092421 31 C 4.506644 6.814090 6.585689 11.490375 7.752082 32 H 6.803349 8.041429 7.146017 9.020353 7.254918 33 H 5.688019 7.593445 7.199363 11.312009 8.078404 34 H 2.488813 4.244440 3.228610 7.126987 3.829416 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734843 2.724670 4.588556 2.160833 38 H 6.861861 5.068368 4.649395 2.673600 3.405609 39 H 6.185301 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027465 2.685805 4.597539 2.150717 41 H 4.924846 7.180332 6.336998 9.863353 6.983877 42 H 7.639942 10.041096 9.638632 13.992610 10.647016 43 H 6.488369 8.720216 8.631104 13.624528 9.850644 44 H 3.342809 5.069556 4.941391 9.816852 6.063080 45 H 2.571806 3.923452 3.505988 8.053127 4.429666 46 H 2.756897 4.791136 4.174006 8.553720 5.068474 47 H 2.695053 4.494720 4.395790 9.426840 5.581153 48 H 3.437681 5.711740 5.399114 10.229165 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038171 9.086522 9.048284 7.955092 6.740162 27 C 8.738891 9.656892 9.422246 8.215517 7.123190 28 C 10.120802 11.042771 10.790441 9.565357 8.493519 29 C 10.854726 11.875773 11.752165 10.585372 9.433394 30 C 10.305492 11.423937 11.461632 10.390989 9.153351 31 C 8.942561 10.082166 10.175550 9.153878 7.886933 32 H 8.055147 8.510789 8.220199 7.432434 6.915381 33 H 9.090228 10.064963 10.129820 9.235340 8.168640 34 H 5.154740 6.041349 5.872641 4.756446 3.573431 35 H 6.798247 8.069778 8.394587 7.545729 6.169667 36 H 2.924827 4.245389 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326510 9.129842 8.761531 7.499729 6.508661 42 H 11.934019 12.945463 12.795727 11.609557 10.477812 43 H 11.013555 12.184057 12.307445 11.285921 10.016263 44 H 7.009739 8.170521 8.489847 7.732937 6.498059 45 H 5.365042 6.456342 6.741772 6.029285 4.846804 46 H 6.425259 7.410923 7.280207 6.125160 4.893775 47 H 6.780481 7.934150 8.075855 7.110726 5.798475 48 H 7.825599 8.926432 8.915813 7.805251 6.523437 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532932 5.462891 6.244189 7.014371 7.069415 33 H 3.045285 3.540244 3.908265 3.884768 3.429497 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287360 8.326459 9.605253 10.008536 9.167163 37 H 8.326613 9.166134 10.530119 11.147965 10.475010 38 H 10.060482 10.675866 12.061986 12.863602 12.365156 39 H 8.191626 8.269808 9.571496 10.685929 10.631838 40 H 5.930629 6.197846 7.548637 8.540440 8.353474 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990770 4.917899 4.969561 4.035296 45 H 3.457257 4.471176 5.688345 6.113845 5.417631 46 H 3.347399 3.694104 4.800145 5.516439 5.289832 47 H 4.007578 4.730945 5.656620 5.990076 5.435393 48 H 2.667837 3.178189 3.938663 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375637 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434364 4.967826 4.926363 0.000000 35 H 2.796748 7.125199 4.719857 3.514824 0.000000 36 H 7.805886 8.862638 8.517786 5.285147 5.201968 37 H 9.093497 8.520140 9.255222 5.683790 6.805548 38 H 11.009767 9.279415 10.905236 7.065409 8.938875 39 H 9.467410 7.467742 9.521342 5.037064 8.088454 40 H 7.143354 6.521089 7.581777 2.782644 5.628291 41 H 3.371846 5.124629 4.129543 3.185818 4.516368 42 H 3.388286 7.772673 4.646782 6.937084 6.028552 43 H 2.134559 7.862608 3.941954 6.556737 4.534208 44 H 2.799892 5.165123 2.693940 3.631324 2.579787 45 H 4.099204 4.604733 3.798465 2.526321 3.094646 46 H 4.288395 7.320206 6.177640 2.623584 3.062939 47 H 4.441998 8.546112 6.759283 3.893382 2.514761 48 H 3.111582 7.776571 5.647253 3.725142 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304595 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753796 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866425 10.171796 7.449300 5.535796 42 H 11.070748 12.231049 13.937637 11.671100 9.565530 43 H 9.656045 11.097378 13.092065 11.581018 9.260681 44 H 5.955553 7.009272 8.973147 8.261317 6.070340 45 H 4.829147 5.474944 7.277808 6.600991 4.538322 46 H 5.804342 6.860890 8.438118 6.353296 4.009192 47 H 5.388505 6.968752 8.867405 7.527504 5.133065 48 H 6.710704 8.105400 9.918127 8.070743 5.680622 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966881 4.506965 0.000000 45 H 4.552394 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479425 6.126629 4.755405 4.377774 47 H 4.895916 6.910536 6.020038 4.915169 4.848638 48 H 3.518305 5.183450 4.621829 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904140850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000006 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3147 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000002918 -0.000001254 2 9 -0.000001008 -0.000001298 -0.000000286 3 9 0.000000992 0.000002871 0.000000909 4 8 0.000000394 0.000000909 0.000000257 5 7 -0.000002135 0.000000866 0.000000823 6 7 -0.000001957 0.000001343 0.000001162 7 7 -0.000003121 0.000002143 0.000001647 8 7 0.000000552 -0.000000868 -0.000000614 9 7 0.000001254 0.000001256 0.000000122 10 6 -0.000002533 0.000002198 0.000001700 11 6 -0.000002478 0.000001158 0.000001135 12 6 -0.000001262 -0.000000294 0.000000258 13 6 -0.000000149 -0.000000102 0.000000076 14 6 0.000000604 -0.000001045 -0.000000533 15 6 0.000001792 -0.000000901 -0.000000872 16 6 0.000000384 -0.000001542 -0.000000731 17 6 0.000000154 -0.000002625 -0.000001105 18 6 0.000000465 -0.000001489 -0.000000718 19 6 0.000001203 0.000000768 0.000000064 20 6 0.000000596 -0.000000902 -0.000000512 21 6 0.000000227 -0.000001417 -0.000000624 22 6 0.000000369 -0.000000837 -0.000000498 23 6 0.000000957 0.000000209 -0.000000177 24 6 0.000001309 0.000000747 -0.000000139 25 6 0.000001280 0.000000115 -0.000000252 26 6 0.000000054 0.000000385 0.000000119 27 6 0.000000481 0.000001439 0.000000517 28 6 0.000000553 0.000001819 0.000000553 29 6 0.000000085 0.000001169 0.000000445 30 6 -0.000000480 0.000000076 0.000000221 31 6 -0.000000484 -0.000000233 -0.000000052 32 1 -0.000002754 0.000002918 0.000002001 33 1 -0.000002530 0.000000814 0.000001109 34 1 0.000000505 0.000000543 0.000000059 35 1 0.000000125 -0.000001746 -0.000000741 36 1 0.000000026 -0.000003281 -0.000001331 37 1 -0.000000261 -0.000002218 -0.000000847 38 1 0.000000065 -0.000001245 -0.000000527 39 1 0.000001823 0.000001548 0.000000140 40 1 0.000001513 0.000000556 -0.000000204 41 1 0.000000842 0.000002021 0.000000590 42 1 0.000000120 0.000001481 0.000000572 43 1 -0.000000819 -0.000000472 0.000000037 44 1 -0.000001856 -0.000000895 0.000000121 45 1 -0.000001494 -0.000000572 0.000000180 46 1 0.000002254 -0.000000189 -0.000000709 47 1 0.000002284 -0.000001630 -0.000001298 48 1 0.000001938 -0.000000632 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 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= -8.19D-12 DEPred=-4.86D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.58285068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62366 0.37634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 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-0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.234354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947819 6.665229 2 9 0 -2.011080 10.803299 2.889621 3 9 0 2.350928 9.528673 -0.056993 4 8 0 1.107013 8.410699 4.442773 5 7 0 1.133995 11.171124 5.057321 6 7 0 2.182994 10.901964 5.860186 7 7 0 2.700891 12.556637 4.412171 8 7 0 -0.483139 7.355957 6.490742 9 7 0 3.712763 4.224483 12.038975 10 6 0 3.095349 11.756934 5.438400 11 6 0 1.461339 12.153715 4.199005 12 6 0 -0.086777 10.393096 5.138057 13 6 0 -0.044953 9.172882 4.182942 14 6 0 -1.330285 8.308146 4.366305 15 6 0 -1.303739 7.079566 3.447143 16 6 0 -1.463342 7.861025 5.798933 17 6 0 -2.194672 7.256130 8.036027 18 6 0 -0.876022 7.013157 7.769760 19 6 0 2.938087 4.697834 11.320206 20 6 0 0.107443 6.424294 8.696809 21 6 0 -0.143021 6.371698 10.074292 22 6 0 0.779582 5.803393 10.938318 23 6 0 1.975743 5.285397 10.427483 24 6 0 2.242382 5.340005 9.055141 25 6 0 1.310137 5.907400 8.199182 26 6 0 0.061344 9.664371 2.744313 27 6 0 1.175569 9.352822 1.966134 28 6 0 1.266261 9.841958 0.672078 29 6 0 0.287215 10.640514 0.103485 30 6 0 -0.829290 10.957353 0.870824 31 6 0 -0.919822 10.467442 2.162861 32 1 0 4.075963 11.809873 5.889617 33 1 0 0.773205 12.537899 3.458364 34 1 0 0.973107 7.974693 5.303978 35 1 0 -2.195471 8.928514 4.118936 36 1 0 -2.751174 7.051714 8.938615 37 1 0 -1.057119 6.792169 10.479408 38 1 0 0.584352 5.765811 12.003943 39 1 0 3.171347 4.937268 8.667603 40 1 0 1.505767 5.947169 7.133919 41 1 0 1.965748 8.735899 2.374021 42 1 0 0.400657 11.001988 -0.911399 43 1 0 -1.628454 11.578205 0.483461 44 1 0 -0.935165 11.038186 4.903921 45 1 0 -0.171140 10.053145 6.171766 46 1 0 -0.415895 6.478995 3.655728 47 1 0 -2.191681 6.465505 3.611390 48 1 0 -1.283276 7.386193 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226029 4.800529 0.000000 5 N 5.455330 3.837410 5.507702 2.828134 0.000000 6 N 5.988035 5.140453 6.076771 3.061567 1.348124 7 N 7.641819 5.253097 5.409664 4.441867 2.188842 8 N 2.555499 5.214100 7.458248 2.799150 4.384668 9 N 9.343796 12.639378 13.277856 9.056303 10.180832 10 C 7.260740 5.786304 5.976508 4.017715 2.082139 11 C 6.583829 3.949152 5.078950 3.767643 1.345119 12 C 4.072398 2.987754 5.803290 2.416289 1.449872 13 C 4.022147 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978232 5.882735 2.440653 3.840159 15 C 3.723327 3.831103 5.624383 2.928297 5.027531 16 C 1.734084 4.173858 7.184816 2.957709 4.272342 17 C 1.716941 6.253127 9.556354 5.014542 5.939687 18 C 2.539520 6.282458 8.831709 4.117571 5.355948 19 C 8.188670 11.525871 12.374264 8.027283 9.185964 20 C 3.984497 7.575438 9.555074 4.800184 6.068943 21 C 4.696625 8.645706 10.900881 6.118343 7.059409 22 C 6.071652 9.877671 11.715106 7.006951 7.970211 23 C 6.755329 10.156838 11.316819 6.807273 8.011801 24 C 6.293538 9.271093 10.029343 5.656162 7.156328 25 C 4.977572 7.949324 9.075312 4.518670 6.132626 26 C 5.240890 2.369222 3.620487 2.355819 2.961569 27 C 6.417435 3.620973 2.346366 2.650667 3.586557 28 C 7.575782 4.072179 1.343947 4.036335 4.584161 29 C 7.801996 3.615414 2.349650 4.947076 5.053620 30 C 6.869151 2.344334 3.607736 4.795158 4.628925 31 C 5.549278 1.353449 4.062862 3.679165 3.618181 32 H 8.066249 6.860413 6.598621 4.739452 3.123443 33 H 6.731435 3.329346 4.889007 4.256085 2.134223 34 H 4.164955 4.768176 5.749196 0.974528 3.209968 35 H 2.834520 2.249452 6.202283 3.358482 4.122525 36 H 2.452788 7.156288 10.634271 6.078243 6.865021 37 H 4.417688 8.637365 11.406971 6.613930 7.305837 38 H 6.771034 10.732353 12.757197 8.027446 8.819017 39 H 7.120634 9.728974 9.893061 5.845972 7.486381 40 H 4.918574 7.346038 8.077790 3.670185 5.633842 41 H 6.582426 4.511668 2.585862 2.263386 3.717827 42 H 8.834454 4.505964 2.589251 5.990065 6.015980 43 H 7.292121 2.556656 4.508675 5.761252 5.358828 44 H 4.094482 2.295685 6.139032 3.359589 2.079093 45 H 3.531362 3.836741 6.740425 2.705683 2.048229 46 H 4.207423 4.672381 5.544379 2.582667 5.136409 47 H 3.481114 4.401139 6.593582 3.918719 5.940849 48 H 4.619302 3.528038 4.881537 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481075 6.442482 0.000000 9 N 9.225311 11.340935 7.628539 0.000000 10 C 1.319571 1.359510 5.769020 10.034271 0.000000 11 C 2.201634 1.320710 5.661407 11.375709 2.088905 12 C 2.435627 3.602625 3.348294 10.005547 3.475080 13 C 3.281253 4.363714 2.969708 10.016204 4.256171 14 C 4.615485 5.856804 2.477409 10.048806 5.712246 15 C 5.708836 6.853221 3.164375 10.350670 6.722711 16 C 4.748350 6.427497 1.301726 8.885641 6.007475 17 C 6.098389 8.074295 2.308077 7.753210 7.415471 18 C 5.303477 7.402559 1.381215 6.860018 6.611387 19 C 8.298987 10.466039 6.487998 1.157935 9.189736 20 C 5.692439 7.917684 2.466479 5.385868 6.926894 21 C 6.610018 8.854430 3.731793 4.830899 7.808924 22 C 7.331604 9.585840 4.877074 3.508269 8.429503 23 C 7.242167 9.464711 5.082446 2.596090 8.247743 24 C 6.414565 8.593438 4.250726 3.508514 7.415210 25 C 5.583767 7.777404 2.869307 4.832063 6.710138 26 C 3.967582 4.256073 4.434069 11.371719 4.565316 27 C 4.310266 4.309772 5.216403 11.584444 4.639174 28 C 5.374056 4.839002 6.564865 12.913084 5.452570 29 C 6.066461 5.297370 7.223490 13.976972 6.131339 30 C 5.828436 5.249859 6.683813 13.809032 6.074938 31 C 4.846287 4.746967 5.348138 12.568731 5.339807 32 H 2.099642 2.152052 6.401885 9.771625 1.080743 33 H 3.229944 2.150831 6.134023 12.303689 3.150048 34 H 3.215915 4.977426 1.977851 8.181075 4.339047 35 H 5.108563 6.101116 3.321217 10.943590 6.142777 36 H 6.974752 8.973176 3.350915 7.706358 8.280847 37 H 6.980398 9.174045 4.069001 5.637113 8.203880 38 H 8.165872 10.403367 5.836393 3.487675 9.236071 39 H 6.666035 8.739841 4.893266 3.488172 7.545950 40 H 5.160526 7.247158 2.520736 5.647836 6.257390 41 H 4.110034 4.392326 4.984845 10.808157 4.448940 42 H 7.002935 6.004032 8.298574 14.987221 6.939110 43 H 6.625226 5.927505 7.431457 14.701556 6.848188 44 H 3.264341 3.970946 4.034989 10.905906 4.128839 45 H 2.521810 4.196690 2.733846 9.136857 3.756418 46 H 5.583593 6.871993 2.968313 9.612880 6.585088 47 H 6.623974 7.853687 3.464489 10.531326 7.699991 48 H 6.029569 6.830817 4.169381 11.308693 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956869 2.518775 1.506668 2.483358 17 C 7.216335 4.762563 4.810561 3.914175 4.677905 18 C 6.681233 4.355773 4.268530 3.669722 4.344234 19 C 10.415490 8.933352 8.936728 8.922448 9.254774 20 C 7.408747 5.334213 5.287056 4.936520 5.475382 21 C 8.397898 6.367199 6.524129 6.143334 6.765164 22 C 9.284919 7.447079 7.593973 7.342798 7.879502 23 C 9.286137 7.636793 7.628240 7.536891 7.918282 24 C 8.403495 6.804577 6.607660 6.599924 6.859351 25 C 7.418944 5.607435 5.350685 5.237018 5.548711 26 C 3.205144 2.506589 1.523980 2.531172 3.006433 27 C 3.593380 3.568863 2.536984 3.623737 3.675329 28 C 4.221550 4.698876 3.806982 4.768851 4.683662 29 C 4.521242 5.054503 4.348131 5.121316 5.137269 30 C 4.213674 4.367950 3.843130 4.414485 4.679717 31 C 3.557995 3.090515 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181545 6.618919 7.568532 33 H 1.081515 2.856766 3.538040 4.810388 5.840138 34 H 4.350122 2.645668 1.931016 2.509190 3.071337 35 H 4.876534 2.762281 2.165304 1.092975 2.159884 36 H 8.138770 5.719099 5.868510 4.950108 5.679094 37 H 8.633207 6.514466 6.807185 6.304192 7.042455 38 H 10.123807 8.306779 8.554076 8.274226 8.860568 39 H 8.658499 7.269053 6.956809 7.080161 7.202016 40 H 6.865632 5.126981 4.638774 4.612710 4.771579 41 H 3.907232 3.820871 2.739720 3.875049 3.818976 42 H 5.344881 6.099529 5.431068 6.173095 6.106328 43 H 4.866549 5.044454 4.688200 5.085142 5.396907 44 H 2.735789 1.091203 2.188983 2.810386 4.234232 45 H 3.311973 1.091438 2.178579 2.765561 4.189095 46 H 6.001800 4.198310 2.769943 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239774 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319306 6.777347 27 C 4.886682 7.252464 6.585220 10.595944 7.417490 28 C 6.136732 8.537699 7.935274 11.943183 8.798840 29 C 6.574811 8.974354 8.560526 12.967551 9.573612 30 C 5.854531 8.179453 7.946960 12.750070 9.092422 31 C 4.506645 6.814091 6.585690 11.490378 7.752084 32 H 6.803347 8.041425 7.146018 9.020374 7.254925 33 H 5.688019 7.593442 7.199364 11.312023 8.078410 34 H 2.488812 4.244437 3.228608 7.126987 3.829415 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734849 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685804 4.597540 2.150717 41 H 4.924844 7.180329 6.336994 9.863347 6.983872 42 H 7.639941 10.041096 9.638630 13.992607 10.647015 43 H 6.488370 8.720217 8.631105 13.624531 9.850646 44 H 3.342809 5.069555 4.941395 9.816865 6.063088 45 H 2.571805 3.923448 3.505990 8.053141 4.429674 46 H 2.756897 4.791138 4.174003 8.553709 5.068468 47 H 2.695051 4.494720 4.395784 9.426824 5.581143 48 H 3.437681 5.711741 5.399112 10.229156 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038163 9.086514 9.048284 7.955101 6.740172 27 C 8.738879 9.656881 9.422243 8.215523 7.123197 28 C 10.120791 11.042760 10.790437 9.565361 8.493525 29 C 10.854717 11.875764 11.752163 10.585378 9.433401 30 C 10.305485 11.423932 11.461633 10.390997 9.153360 31 C 8.942555 10.082161 10.175553 9.153888 7.886943 32 H 8.055127 8.510776 8.220215 7.432480 6.915423 33 H 9.090215 10.064955 10.129832 9.235371 8.168670 34 H 5.154729 6.041340 5.872640 4.756456 3.573444 35 H 6.798244 8.069777 8.394587 7.545731 6.169670 36 H 2.924833 4.245392 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129828 8.761525 7.499733 6.508666 42 H 11.934009 12.945454 12.795724 11.609562 10.477818 43 H 11.013550 12.184053 12.307447 11.285930 10.016272 44 H 7.009732 8.170518 8.489859 7.732962 6.498084 45 H 5.365031 6.456337 6.741785 6.029315 4.846834 46 H 6.425257 7.410919 7.280197 6.125144 4.893759 47 H 6.780480 7.934146 8.075840 7.110702 5.798452 48 H 7.825597 8.926428 8.915806 7.805240 6.523426 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532928 5.462885 6.244184 7.014367 7.069412 33 H 3.045288 3.540249 3.908272 3.884774 3.429501 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066063 36 H 7.287360 8.326458 9.605252 10.008537 9.167164 37 H 8.326596 9.166116 10.530101 11.147949 10.474997 38 H 10.060470 10.675851 12.061970 12.863589 12.365145 39 H 8.191641 8.269821 9.571507 10.685941 10.631852 40 H 5.930649 6.197863 7.548651 8.540455 8.353490 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917900 4.969562 4.035297 45 H 3.457257 4.471176 5.688347 6.113847 5.417632 46 H 3.347395 3.694099 4.800139 5.516433 5.289828 47 H 4.007579 4.730945 5.656620 5.990077 5.435394 48 H 2.667838 3.178190 3.938664 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375634 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967826 4.926367 0.000000 35 H 2.796750 7.125197 4.719857 3.514823 0.000000 36 H 7.805888 8.862633 8.517782 5.285144 5.201970 37 H 9.093483 8.520098 9.255190 5.683772 6.805543 38 H 11.009758 9.279386 10.905216 7.065396 8.938872 39 H 9.467426 7.467813 9.521389 5.037081 8.088458 40 H 7.143373 6.521157 7.581825 2.782673 5.628295 41 H 3.371846 5.124621 4.129548 3.185815 4.516367 42 H 3.388286 7.772669 4.646789 6.937083 6.028552 43 H 2.134558 7.862606 3.941957 6.556737 4.534209 44 H 2.799892 5.165124 2.693938 3.631327 2.579785 45 H 4.099205 4.604736 3.798465 2.526325 3.094643 46 H 4.288392 7.320199 6.177639 2.623578 3.062939 47 H 4.442000 8.546107 6.759285 3.893376 2.514763 48 H 3.111582 7.776568 5.647256 3.725140 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479161 0.000000 41 H 8.257101 8.866404 10.171778 7.449311 5.535813 42 H 11.070749 12.231033 13.937623 11.671111 9.565543 43 H 9.656048 11.097366 13.092056 11.581033 9.260697 44 H 5.955552 7.009250 8.973136 8.261352 6.070379 45 H 4.829142 5.474916 7.277794 6.601032 4.538370 46 H 5.804345 6.860893 8.438116 6.353276 4.009169 47 H 5.388506 6.968760 8.867405 7.527474 5.133031 48 H 6.710705 8.105400 9.918125 8.070729 5.680608 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966882 4.506966 0.000000 45 H 4.552394 7.169273 6.066827 1.778052 0.000000 46 H 3.522586 6.479419 6.126625 4.755403 4.377773 47 H 4.895915 6.910537 6.020039 4.915169 4.848636 48 H 3.518308 5.183449 4.621827 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902987275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000009 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 5.20D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2418 614. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000002943 -0.000001226 2 9 -0.000000920 -0.000001350 -0.000000246 3 9 0.000001077 0.000002845 0.000000855 4 8 0.000000432 0.000000752 0.000000291 5 7 -0.000001663 0.000000660 0.000000888 6 7 -0.000002205 0.000001376 0.000001084 7 7 -0.000002760 0.000002254 0.000001667 8 7 0.000000621 -0.000000897 -0.000000440 9 7 0.000001309 0.000001262 0.000000208 10 6 -0.000002733 0.000002212 0.000001655 11 6 -0.000002514 0.000001220 0.000001206 12 6 -0.000001625 -0.000000236 0.000000387 13 6 0.000000016 0.000000066 -0.000000088 14 6 0.000000392 -0.000001179 -0.000000645 15 6 0.000001891 -0.000000842 -0.000000873 16 6 0.000000482 -0.000001502 -0.000000766 17 6 0.000000208 -0.000002595 -0.000001147 18 6 0.000000472 -0.000001553 -0.000000739 19 6 0.000001328 0.000000660 0.000000125 20 6 0.000000651 -0.000000905 -0.000000593 21 6 0.000000143 -0.000001435 -0.000000672 22 6 0.000000188 -0.000000839 -0.000000337 23 6 0.000000865 0.000000281 -0.000000311 24 6 0.000001527 0.000000733 -0.000000203 25 6 0.000001091 0.000000291 -0.000000286 26 6 -0.000000133 0.000000449 0.000000191 27 6 0.000000471 0.000001503 0.000000392 28 6 0.000000515 0.000001804 0.000000691 29 6 0.000000010 0.000001180 0.000000468 30 6 -0.000000421 0.000000125 0.000000100 31 6 -0.000000450 -0.000000351 0.000000099 32 1 -0.000002809 0.000002929 0.000001955 33 1 -0.000002609 0.000000764 0.000001010 34 1 0.000000511 0.000000580 0.000000108 35 1 0.000000124 -0.000001760 -0.000000748 36 1 0.000000039 -0.000003253 -0.000001363 37 1 -0.000000262 -0.000002324 -0.000000862 38 1 0.000000047 -0.000001324 -0.000000521 39 1 0.000001877 0.000001608 0.000000145 40 1 0.000001549 0.000000601 -0.000000144 41 1 0.000000853 0.000001989 0.000000568 42 1 0.000000105 0.000001491 0.000000570 43 1 -0.000000796 -0.000000457 0.000000025 44 1 -0.000001832 -0.000000925 0.000000180 45 1 -0.000001444 -0.000000527 0.000000133 46 1 0.000002224 -0.000000221 -0.000000711 47 1 0.000002261 -0.000001615 -0.000001305 48 1 0.000001916 -0.000000603 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000082 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= -1.64D-11 DEPred=-1.23D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.73153027D-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: 0.31528 0.68472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 -0.00000 0.00000 -0.00000 1.92538 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -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 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.803887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947815 6.665226 2 9 0 -2.011077 10.803304 2.889628 3 9 0 2.350920 9.528671 -0.057000 4 8 0 1.107012 8.410690 4.442768 5 7 0 1.134004 11.171115 5.057318 6 7 0 2.183005 10.901951 5.860180 7 7 0 2.700899 12.556631 4.412171 8 7 0 -0.483140 7.355957 6.490742 9 7 0 3.712765 4.224499 12.038982 10 6 0 3.095358 11.756923 5.438396 11 6 0 1.461346 12.153709 4.199006 12 6 0 -0.086770 10.393090 5.138057 13 6 0 -0.044952 9.172878 4.182940 14 6 0 -1.330287 8.308146 4.366304 15 6 0 -1.303747 7.079567 3.447140 16 6 0 -1.463344 7.861023 5.798933 17 6 0 -2.194675 7.256127 8.036025 18 6 0 -0.876024 7.013156 7.769759 19 6 0 2.938088 4.697847 11.320211 20 6 0 0.107442 6.424296 8.696810 21 6 0 -0.143033 6.371679 10.074290 22 6 0 0.779570 5.803378 10.938318 23 6 0 1.975744 5.285405 10.427487 24 6 0 2.242393 5.340033 9.055148 25 6 0 1.310147 5.907424 8.199187 26 6 0 0.061342 9.664369 2.744312 27 6 0 1.175565 9.352818 1.966129 28 6 0 1.266256 9.841957 0.672075 29 6 0 0.287211 10.640519 0.103486 30 6 0 -0.829291 10.957360 0.870828 31 6 0 -0.919822 10.467445 2.162864 32 1 0 4.075974 11.809860 5.889611 33 1 0 0.773210 12.537896 3.458368 34 1 0 0.973106 7.974687 5.303974 35 1 0 -2.195471 8.928516 4.118937 36 1 0 -2.751177 7.051711 8.938613 37 1 0 -1.057142 6.792132 10.479404 38 1 0 0.584332 5.765781 12.003940 39 1 0 3.171368 4.937315 8.667612 40 1 0 1.505786 5.947208 7.133927 41 1 0 1.965743 8.735891 2.374013 42 1 0 0.400652 11.001995 -0.911397 43 1 0 -1.628454 11.578216 0.483469 44 1 0 -0.935157 11.038183 4.903926 45 1 0 -0.171130 10.053138 6.171766 46 1 0 -0.415906 6.478991 3.655725 47 1 0 -2.191692 6.465510 3.611387 48 1 0 -1.283283 7.386195 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660342 4.226028 4.800531 0.000000 5 N 5.455336 3.837408 5.507700 2.828135 0.000000 6 N 5.988043 5.140451 6.076769 3.061569 1.348124 7 N 7.641825 5.253095 5.409669 4.441873 2.188842 8 N 2.555499 5.214097 7.458251 2.799150 4.384665 9 N 9.343796 12.639372 13.277863 9.056303 10.180820 10 C 7.260747 5.786302 5.976510 4.017720 2.082138 11 C 6.583834 3.949150 5.078952 3.767647 1.345119 12 C 4.072403 2.987752 5.803290 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840160 15 C 3.723324 3.831103 5.624384 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272343 17 C 1.716941 6.253125 9.556356 5.014544 5.939691 18 C 2.539520 6.282455 8.831712 4.117572 5.355947 19 C 8.188671 11.525865 12.374270 8.027283 9.185953 20 C 3.984498 7.575433 9.555078 4.800185 6.068939 21 C 4.696624 8.645707 10.900891 6.118351 7.059420 22 C 6.071652 9.877670 11.715116 7.006958 7.970218 23 C 6.755330 10.156833 11.316825 6.807273 8.011792 24 C 6.293540 9.271082 10.029342 5.656154 7.156304 25 C 4.977574 7.949313 9.075311 4.518661 6.132602 26 C 5.240891 2.369221 3.620487 2.355820 2.961568 27 C 6.417436 3.620973 2.346366 2.650668 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584159 29 C 7.801995 3.615414 2.349650 4.947077 5.053617 30 C 6.869151 2.344334 3.607736 4.795158 4.628922 31 C 5.549278 1.353449 4.062862 3.679165 3.618179 32 H 8.066257 6.860411 6.598623 4.739457 3.123442 33 H 6.731437 3.329344 4.889010 4.256089 2.134222 34 H 4.164958 4.768174 5.749198 0.974528 3.209966 35 H 2.834520 2.249451 6.202283 3.358482 4.122526 36 H 2.452788 7.156284 10.634273 6.078245 6.865025 37 H 4.417686 8.637371 11.406986 6.613945 7.305862 38 H 6.771033 10.732356 12.757212 8.027457 8.819032 39 H 7.120636 9.728960 9.893056 5.845958 7.486344 40 H 4.918576 7.346023 8.077781 3.670164 5.633802 41 H 6.582427 4.511668 2.585862 2.263387 3.717826 42 H 8.834454 4.505964 2.589252 5.990066 6.015977 43 H 7.292120 2.556657 4.508675 5.761253 5.358825 44 H 4.094485 2.295685 6.139033 3.359589 2.079094 45 H 3.531370 3.836741 6.740425 2.705682 2.048229 46 H 4.207418 4.672382 5.544384 2.582668 5.136411 47 H 3.481109 4.401138 6.593583 3.918720 5.940850 48 H 4.619299 3.528039 4.881537 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442481 0.000000 9 N 9.225298 11.340923 7.628540 0.000000 10 C 1.319571 1.359510 5.769019 10.034258 0.000000 11 C 2.201634 1.320710 5.661405 11.375698 2.088905 12 C 2.435627 3.602626 3.348290 10.005536 3.475080 13 C 3.281253 4.363717 2.969707 10.016202 4.256173 14 C 4.615486 5.856807 2.477409 10.048808 5.712249 15 C 5.708837 6.853225 3.164379 10.350679 6.722714 16 C 4.748352 6.427500 1.301726 8.885642 6.007477 17 C 6.098394 8.074298 2.308076 7.753211 7.415476 18 C 5.303478 7.402559 1.381215 6.860018 6.611388 19 C 8.298975 10.466029 6.487999 1.157935 9.189725 20 C 5.692436 7.917682 2.466479 5.385868 6.926891 21 C 6.610033 8.854443 3.731795 4.830898 7.808940 22 C 7.331613 9.585850 4.877076 3.508269 8.429515 23 C 7.242157 9.464703 5.082446 2.596090 8.247734 24 C 6.414536 8.593413 4.250725 3.508515 7.415182 25 C 5.583738 7.777379 2.869305 4.832063 6.710111 26 C 3.967581 4.256076 4.434069 11.371718 4.565317 27 C 4.310265 4.309777 5.216404 11.584447 4.639177 28 C 5.374054 4.839005 6.564866 12.913088 5.452570 29 C 6.066458 5.297371 7.223491 13.976974 6.131338 30 C 5.828433 5.249858 6.683812 13.809031 6.074936 31 C 4.846285 4.746967 5.348137 12.568729 5.339806 32 H 2.099642 2.152052 6.401885 9.771611 1.080743 33 H 3.229944 2.150831 6.134020 12.303678 3.150048 34 H 3.215913 4.977428 1.977852 8.181074 4.339047 35 H 5.108564 6.101118 3.321216 10.943589 6.142779 36 H 6.974758 8.973179 3.350915 7.706359 8.280852 37 H 6.980429 9.174074 4.069005 5.637112 8.203912 38 H 8.165892 10.403387 5.836395 3.487674 9.236093 39 H 6.665990 8.739800 4.893263 3.488173 7.545905 40 H 5.160478 7.247118 2.520732 5.647836 6.257344 41 H 4.110034 4.392333 4.984848 10.808163 4.448944 42 H 7.002932 6.004032 8.298575 14.987224 6.939109 43 H 6.625223 5.927503 7.431456 14.701553 6.848185 44 H 3.264340 3.970946 4.034983 10.905893 4.128838 45 H 2.521809 4.196689 2.733840 9.136843 3.756416 46 H 5.583596 6.872000 2.968318 9.612890 6.585094 47 H 6.623976 7.853690 3.464496 10.531339 7.699994 48 H 6.029568 6.830819 4.169384 11.308701 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754952 2.547338 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956869 2.518775 1.506668 2.483359 17 C 7.216337 4.762564 4.810562 3.914174 4.677904 18 C 6.681233 4.355770 4.268530 3.669722 4.344236 19 C 10.415480 8.933342 8.936726 8.922450 9.254782 20 C 7.408744 5.334208 5.287055 4.936521 5.475387 21 C 8.397909 6.367206 6.524135 6.143336 6.765166 22 C 9.284926 7.447082 7.593978 7.342801 7.879505 23 C 9.286129 7.636784 7.628238 7.536892 7.918289 24 C 8.403472 6.804556 6.607652 6.599924 6.859361 25 C 7.418921 5.607414 5.350675 5.237017 5.548721 26 C 3.205146 2.506589 1.523979 2.531173 3.006433 27 C 3.593382 3.568863 2.536984 3.623737 3.675330 28 C 4.221552 4.698875 3.806982 4.768851 4.683664 29 C 4.521241 5.054502 4.348131 5.121316 5.137271 30 C 4.213672 4.367949 3.843129 4.414485 4.679719 31 C 3.557994 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181547 6.618922 7.568536 33 H 1.081515 2.856766 3.538042 4.810389 5.840140 34 H 4.350122 2.645665 1.931016 2.509191 3.071340 35 H 4.876535 2.762283 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868511 4.950107 5.679093 37 H 8.633232 6.514484 6.807197 6.304197 7.042454 38 H 10.123823 8.306788 8.554084 8.274229 8.860570 39 H 8.658463 7.269024 6.956795 7.080159 7.202029 40 H 6.865595 5.126948 4.638756 4.612708 4.771593 41 H 3.907236 3.820872 2.739721 3.875049 3.818976 42 H 5.344879 6.099528 5.431068 6.173095 6.106330 43 H 4.866546 5.044453 4.688199 5.085142 5.396909 44 H 2.735789 1.091203 2.188984 2.810386 4.234233 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001805 4.198311 2.769944 2.164907 1.091999 47 H 6.785691 4.710341 3.502143 2.169614 1.092012 48 H 5.788119 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595947 7.417492 28 C 6.136732 8.537700 7.935276 11.943186 8.798843 29 C 6.574812 8.974354 8.560527 12.967552 9.573613 30 C 5.854531 8.179452 7.946960 12.750068 9.092421 31 C 4.506644 6.814090 6.585689 11.490376 7.752082 32 H 6.803350 8.041431 7.146020 9.020362 7.254923 33 H 5.688018 7.593442 7.199362 11.312013 8.078405 34 H 2.488813 4.244440 3.228610 7.126987 3.829416 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734844 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879644 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685804 4.597539 2.150717 41 H 4.924846 7.180332 6.336997 9.863352 6.983876 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488369 8.720216 8.631104 13.624528 9.850645 44 H 3.342807 5.069553 4.941390 9.816853 6.063080 45 H 2.571806 3.923450 3.505987 8.053128 4.429667 46 H 2.756897 4.791137 4.174005 8.553718 5.068473 47 H 2.695052 4.494720 4.395789 9.426837 5.581151 48 H 3.437681 5.711740 5.399114 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038169 9.086520 9.048284 7.955094 6.740164 27 C 8.738888 9.656889 9.422245 8.215519 7.123192 28 C 10.120799 11.042768 10.790440 9.565358 8.493521 29 C 10.854724 11.875770 11.752165 10.585373 9.433396 30 C 10.305490 11.423935 11.461632 10.390990 9.153354 31 C 8.942559 10.082164 10.175550 9.153881 7.886935 32 H 8.055146 8.510790 8.220206 7.432449 6.915395 33 H 9.090223 10.064960 10.129824 9.235349 8.168649 34 H 5.154737 6.041347 5.872640 4.756448 3.573434 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924828 4.245390 5.261213 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129839 8.761529 7.499730 6.508663 42 H 11.934016 12.945460 12.795726 11.609558 10.477814 43 H 11.013553 12.184055 12.307445 11.285923 10.016265 44 H 7.009735 8.170517 8.489848 7.732941 6.498063 45 H 5.365037 6.456339 6.741773 6.029290 4.846809 46 H 6.425259 7.410922 7.280205 6.125157 4.893771 47 H 6.780481 7.934150 8.075852 7.110720 5.798469 48 H 7.825599 8.926432 8.915812 7.805249 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532929 5.462887 6.244185 7.014366 7.069410 33 H 3.045289 3.540252 3.908274 3.884774 3.429500 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287360 8.326459 9.605253 10.008537 9.167163 37 H 8.326608 9.166130 10.530115 11.147961 10.475006 38 H 10.060479 10.675862 12.061982 12.863598 12.365152 39 H 8.191630 8.269811 9.571499 10.685933 10.631842 40 H 5.930634 6.197851 7.548641 8.540444 8.353478 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990771 4.917900 4.969562 4.035297 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347399 3.694103 4.800144 5.516438 5.289832 47 H 4.007578 4.730945 5.656621 5.990077 5.435394 48 H 2.667837 3.178189 3.938664 4.280923 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375633 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967828 4.926367 0.000000 35 H 2.796749 7.125199 4.719856 3.514824 0.000000 36 H 7.805886 8.862640 8.517782 5.285146 5.201969 37 H 9.093493 8.520133 9.255211 5.683786 6.805547 38 H 11.009764 9.279412 10.905229 7.065406 8.938874 39 H 9.467414 7.467763 9.521356 5.037068 8.088455 40 H 7.143359 6.521110 7.581792 2.782651 5.628292 41 H 3.371846 5.124626 4.129552 3.185817 4.516367 42 H 3.388286 7.772667 4.646788 6.937084 6.028552 43 H 2.134559 7.862603 3.941954 6.556737 4.534208 44 H 2.799893 5.165123 2.693937 3.631324 2.579785 45 H 4.099205 4.604734 3.798464 2.526321 3.094646 46 H 4.288395 7.320205 6.177644 2.623583 3.062939 47 H 4.441999 8.546111 6.759285 3.893381 2.514761 48 H 3.111583 7.776570 5.647257 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709084 2.464151 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866420 10.171792 7.449303 5.535801 42 H 11.070748 12.231045 13.937633 11.671103 9.565533 43 H 9.656045 11.097374 13.092062 11.581022 9.260686 44 H 5.955550 7.009264 8.973141 8.261324 6.070349 45 H 4.829145 5.474936 7.277803 6.600999 4.538332 46 H 5.804344 6.860892 8.438118 6.353291 4.009187 47 H 5.388505 6.968755 8.867405 7.527497 5.133056 48 H 6.710705 8.105400 9.918126 8.070740 5.680619 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966882 4.506966 0.000000 45 H 4.552394 7.169272 6.066826 1.778052 0.000000 46 H 3.522590 6.479424 6.126629 4.755404 4.377774 47 H 4.895916 6.910537 6.020039 4.915168 4.848637 48 H 3.518305 5.183450 4.621830 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903326241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000006 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 -0.000002930 -0.000001230 2 9 -0.000001019 -0.000001301 -0.000000256 3 9 0.000001012 0.000002863 0.000000904 4 8 0.000000411 0.000000864 0.000000219 5 7 -0.000002131 0.000000673 0.000000854 6 7 -0.000002050 0.000001481 0.000001186 7 7 -0.000002822 0.000002094 0.000001695 8 7 0.000000586 -0.000000868 -0.000000567 9 7 0.000001275 0.000001254 0.000000132 10 6 -0.000002566 0.000002267 0.000001599 11 6 -0.000002506 0.000001179 0.000001227 12 6 -0.000001371 -0.000000268 0.000000254 13 6 -0.000000105 -0.000000016 0.000000017 14 6 0.000000545 -0.000001095 -0.000000581 15 6 0.000001833 -0.000000867 -0.000000862 16 6 0.000000442 -0.000001533 -0.000000741 17 6 0.000000171 -0.000002627 -0.000001118 18 6 0.000000452 -0.000001497 -0.000000714 19 6 0.000001182 0.000000768 0.000000052 20 6 0.000000635 -0.000000916 -0.000000541 21 6 0.000000232 -0.000001414 -0.000000668 22 6 0.000000391 -0.000000866 -0.000000463 23 6 0.000000919 0.000000232 -0.000000186 24 6 0.000001364 0.000000731 -0.000000104 25 6 0.000001177 0.000000169 -0.000000248 26 6 0.000000004 0.000000366 0.000000191 27 6 0.000000474 0.000001470 0.000000483 28 6 0.000000498 0.000001854 0.000000573 29 6 0.000000093 0.000001141 0.000000468 30 6 -0.000000444 0.000000084 0.000000153 31 6 -0.000000437 -0.000000283 0.000000004 32 1 -0.000002817 0.000002923 0.000001971 33 1 -0.000002587 0.000000804 0.000001022 34 1 0.000000500 0.000000547 0.000000080 35 1 0.000000119 -0.000001742 -0.000000747 36 1 0.000000031 -0.000003271 -0.000001353 37 1 -0.000000271 -0.000002231 -0.000000846 38 1 0.000000068 -0.000001255 -0.000000539 39 1 0.000001829 0.000001553 0.000000141 40 1 0.000001519 0.000000560 -0.000000194 41 1 0.000000861 0.000002010 0.000000591 42 1 0.000000109 0.000001478 0.000000584 43 1 -0.000000821 -0.000000471 0.000000032 44 1 -0.000001835 -0.000000897 0.000000138 45 1 -0.000001473 -0.000000569 0.000000182 46 1 0.000002246 -0.000000198 -0.000000708 47 1 0.000002273 -0.000001628 -0.000001298 48 1 0.000001933 -0.000000620 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000023 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= 2.86D-11 DEPred=-2.80D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.31976790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86845 0.13155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.070210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947814 6.665227 2 9 0 -2.011080 10.803301 2.889623 3 9 0 2.350923 9.528671 -0.056997 4 8 0 1.107011 8.410696 4.442770 5 7 0 1.134001 11.171118 5.057321 6 7 0 2.182995 10.901958 5.860192 7 7 0 2.700904 12.556624 4.412173 8 7 0 -0.483140 7.355960 6.490742 9 7 0 3.712768 4.224495 12.038977 10 6 0 3.095354 11.756923 5.438407 11 6 0 1.461352 12.153704 4.199002 12 6 0 -0.086775 10.393096 5.138056 13 6 0 -0.044954 9.172882 4.182941 14 6 0 -1.330288 8.308147 4.366305 15 6 0 -1.303746 7.079569 3.447142 16 6 0 -1.463344 7.861025 5.798933 17 6 0 -2.194674 7.256126 8.036025 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938090 4.697844 11.320207 20 6 0 0.107443 6.424296 8.696809 21 6 0 -0.143029 6.371684 10.074290 22 6 0 0.779575 5.803382 10.938317 23 6 0 1.975745 5.285403 10.427484 24 6 0 2.242391 5.340027 9.055144 25 6 0 1.310145 5.907419 8.199185 26 6 0 0.061341 9.664371 2.744312 27 6 0 1.175565 9.352820 1.966131 28 6 0 1.266257 9.841957 0.672076 29 6 0 0.287212 10.640515 0.103484 30 6 0 -0.829292 10.957355 0.870825 31 6 0 -0.919824 10.467443 2.162861 32 1 0 4.075967 11.809861 5.889629 33 1 0 0.773222 12.537887 3.458357 34 1 0 0.973105 7.974692 5.303976 35 1 0 -2.195473 8.928517 4.118938 36 1 0 -2.751177 7.051708 8.938612 37 1 0 -1.057134 6.792141 10.479405 38 1 0 0.584339 5.765788 12.003940 39 1 0 3.171364 4.937304 8.667608 40 1 0 1.505781 5.947200 7.133924 41 1 0 1.965744 8.735896 2.374017 42 1 0 0.400653 11.001990 -0.911400 43 1 0 -1.628456 11.578209 0.483463 44 1 0 -0.935160 11.038189 4.903920 45 1 0 -0.171140 10.053145 6.171764 46 1 0 -0.415903 6.478995 3.655725 47 1 0 -2.191689 6.465509 3.611389 48 1 0 -1.283284 7.386197 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828581 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800530 0.000000 5 N 5.455336 3.837413 5.507701 2.828132 0.000000 6 N 5.988037 5.140456 6.076779 3.061570 1.348124 7 N 7.641825 5.253104 5.409663 4.441863 2.188842 8 N 2.555499 5.214099 7.458248 2.799149 4.384664 9 N 9.343796 12.639375 13.277857 9.056302 10.180822 10 C 7.260742 5.786309 5.976516 4.017715 2.082139 11 C 6.583837 3.949158 5.078943 3.767637 1.345119 12 C 4.072405 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723324 3.831101 5.624383 2.928297 5.027530 16 C 1.734084 4.173858 7.184816 2.957708 4.272342 17 C 1.716941 6.253128 9.556355 5.014542 5.939690 18 C 2.539520 6.282458 8.831710 4.117571 5.355946 19 C 8.188671 11.525869 12.374265 8.027282 9.185955 20 C 3.984497 7.575437 9.555075 4.800184 6.068939 21 C 4.696625 8.645709 10.900887 6.118348 7.059416 22 C 6.071652 9.877673 11.715111 7.006955 7.970215 23 C 6.755330 10.156836 11.316820 6.807272 8.011793 24 C 6.293539 9.271086 10.029339 5.656155 7.156308 25 C 4.977573 7.949317 9.075308 4.518662 6.132606 26 C 5.240892 2.369222 3.620487 2.355820 2.961570 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584161 29 C 7.801997 3.615414 2.349650 4.947077 5.053622 30 C 6.869153 2.344334 3.607736 4.795158 4.628927 31 C 5.549280 1.353449 4.062862 3.679165 3.618183 32 H 8.066250 6.860419 6.598633 4.739453 3.123442 33 H 6.731445 3.329353 4.888991 4.256077 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209963 35 H 2.834520 2.249451 6.202284 3.358482 4.122526 36 H 2.452788 7.156289 10.634272 6.078244 6.865025 37 H 4.417687 8.637372 11.406981 6.613940 7.305854 38 H 6.771034 10.732358 12.757205 8.027453 8.819027 39 H 7.120635 9.728965 9.893053 5.845961 7.486351 40 H 4.918575 7.346028 8.077780 3.670169 5.633811 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834455 4.505964 2.589252 5.990065 6.015981 43 H 7.292123 2.556657 4.508675 5.761253 5.358831 44 H 4.094492 2.295684 6.139029 3.359589 2.079094 45 H 3.531367 3.836739 6.740426 2.705684 2.048229 46 H 4.207419 4.672380 5.544380 2.582668 5.136409 47 H 3.481108 4.401137 6.593583 3.918720 5.940849 48 H 4.619298 3.528035 4.881538 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481068 6.442476 0.000000 9 N 9.225296 11.340916 7.628540 0.000000 10 C 1.319571 1.359510 5.769013 10.034251 0.000000 11 C 2.201634 1.320710 5.661402 11.375695 2.088905 12 C 2.435627 3.602626 3.348292 10.005542 3.475080 13 C 3.281255 4.363713 2.969707 10.016203 4.256172 14 C 4.615486 5.856805 2.477409 10.048807 5.712247 15 C 5.708838 6.853221 3.164378 10.350676 6.722712 16 C 4.748348 6.427496 1.301726 8.885642 6.007473 17 C 6.098387 8.074297 2.308076 7.753211 7.415470 18 C 5.303472 7.402555 1.381215 6.860018 6.611381 19 C 8.298973 10.466022 6.487999 1.157935 9.189717 20 C 5.692431 7.917676 2.466479 5.385868 6.926883 21 C 6.610022 8.854434 3.731794 4.830899 7.808927 22 C 7.331604 9.585840 4.877076 3.508269 8.429502 23 C 7.242154 9.464696 5.082446 2.596090 8.247726 24 C 6.414540 8.593410 4.250725 3.508515 7.415180 25 C 5.583741 7.777377 2.869306 4.832063 6.710109 26 C 3.967587 4.256076 4.434069 11.371718 4.565321 27 C 4.310273 4.309772 5.216403 11.584444 4.639181 28 C 5.374064 4.839003 6.564865 12.913084 5.452578 29 C 6.066468 5.297375 7.223490 13.976972 6.131348 30 C 5.828442 5.249866 6.683812 13.809031 6.074946 31 C 4.846292 4.746973 5.348138 12.568730 5.339814 32 H 2.099642 2.152052 6.401877 9.771600 1.080743 33 H 3.229944 2.150831 6.134018 12.303677 3.150048 34 H 3.215912 4.977419 1.977850 8.181074 4.339042 35 H 5.108563 6.101119 3.321216 10.943590 6.142779 36 H 6.974751 8.973179 3.350915 7.706359 8.280846 37 H 6.980412 9.174062 4.069004 5.637113 8.203894 38 H 8.165878 10.403375 5.836395 3.487675 9.236077 39 H 6.665999 8.739799 4.893264 3.488173 7.545908 40 H 5.160488 7.247119 2.520733 5.647836 6.257348 41 H 4.110041 4.392323 4.984846 10.808158 4.448945 42 H 7.002943 6.004037 8.298574 14.987221 6.939120 43 H 6.625232 5.927513 7.431457 14.701554 6.848196 44 H 3.264339 3.970948 4.034990 10.905902 4.128838 45 H 2.521807 4.196690 2.733844 9.136853 3.756416 46 H 5.583596 6.871992 2.968318 9.612887 6.585090 47 H 6.623975 7.853687 3.464493 10.531334 7.699992 48 H 6.029572 6.830817 4.169384 11.308698 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216339 4.762567 4.810562 3.914174 4.677903 18 C 6.681232 4.355774 4.268531 3.669722 4.344235 19 C 10.415478 8.933348 8.936727 8.922450 9.254780 20 C 7.408742 5.334212 5.287056 4.936521 5.475385 21 C 8.397905 6.367207 6.524134 6.143335 6.765165 22 C 9.284922 7.447084 7.593977 7.342800 7.879504 23 C 9.286126 7.636790 7.628239 7.536891 7.918287 24 C 8.403472 6.804565 6.607654 6.599924 6.859358 25 C 7.418922 5.607423 5.350678 5.237017 5.548718 26 C 3.205142 2.506589 1.523979 2.531173 3.006432 27 C 3.593374 3.568862 2.536984 3.623737 3.675330 28 C 4.221546 4.698875 3.806982 4.768851 4.683663 29 C 4.521241 5.054502 4.348131 5.121316 5.137269 30 C 4.213676 4.367949 3.843129 4.414485 4.679716 31 C 3.557997 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181547 6.618920 7.568534 33 H 1.081515 2.856766 3.538036 4.810387 5.840134 34 H 4.350114 2.645666 1.931016 2.509191 3.071340 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138776 5.719103 5.868512 4.950107 5.679092 37 H 8.633226 6.514482 6.807194 6.304195 7.042454 38 H 10.123817 8.306788 8.554082 8.274228 8.860569 39 H 8.658465 7.269035 6.956799 7.080159 7.202025 40 H 6.865598 5.126960 4.638761 4.612708 4.771589 41 H 3.907224 3.820871 2.739721 3.875049 3.818976 42 H 5.344880 6.099528 5.431068 6.173095 6.106328 43 H 4.866553 5.044453 4.688199 5.085142 5.396906 44 H 2.735791 1.091203 2.188984 2.810388 4.234233 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001797 4.198311 2.769943 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319305 6.777347 27 C 4.886682 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537700 7.935275 11.943184 8.798841 29 C 6.574812 8.974355 8.560527 12.967551 9.573612 30 C 5.854531 8.179454 7.946961 12.750069 9.092422 31 C 4.506645 6.814092 6.585690 11.490377 7.752083 32 H 6.803344 8.041422 7.146010 9.020351 7.254912 33 H 5.688020 7.593449 7.199365 11.312013 8.078406 34 H 2.488812 4.244438 3.228608 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734846 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597540 2.150716 41 H 4.924845 7.180330 6.336995 9.863348 6.983873 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720218 8.631105 13.624530 9.850646 44 H 3.342813 5.069562 4.941398 9.816863 6.063088 45 H 2.571805 3.923452 3.505992 8.053138 4.429673 46 H 2.756897 4.791136 4.174005 8.553716 5.068472 47 H 2.695051 4.494718 4.395786 9.426831 5.581147 48 H 3.437681 5.711739 5.399113 10.229162 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038167 9.086518 9.048284 7.955095 6.740166 27 C 8.738884 9.656885 9.422243 8.215518 7.123191 28 C 10.120796 11.042765 10.790438 9.565357 8.493520 29 C 10.854722 11.875768 11.752163 10.585373 9.433396 30 C 10.305489 11.423935 11.461632 10.390992 9.153355 31 C 8.942559 10.082165 10.175551 9.153883 7.886937 32 H 8.055128 8.510772 8.220195 7.432445 6.915391 33 H 9.090223 10.064959 10.129823 9.235350 8.168650 34 H 5.154734 6.041344 5.872640 4.756449 3.573436 35 H 6.798245 8.069778 8.394587 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129834 8.761526 7.499728 6.508661 42 H 11.934014 12.945458 12.795724 11.609557 10.477813 43 H 11.013554 12.184056 12.307446 11.285925 10.016267 44 H 7.009741 8.170525 8.489857 7.732952 6.498074 45 H 5.365040 6.456343 6.741782 6.029303 4.846822 46 H 6.425259 7.410922 7.280203 6.125153 4.893768 47 H 6.780479 7.934147 8.075847 7.110713 5.798463 48 H 7.825598 8.926431 8.915810 7.805247 6.523432 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462894 6.244195 7.014378 7.069422 33 H 3.045280 3.540235 3.908258 3.884765 3.429498 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066064 36 H 7.287361 8.326459 9.605253 10.008538 9.167165 37 H 8.326605 9.166125 10.530110 11.147958 10.475005 38 H 10.060476 10.675858 12.061978 12.863595 12.365152 39 H 8.191632 8.269812 9.571499 10.685933 10.631843 40 H 5.930637 6.197852 7.548641 8.540445 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347395 3.694100 4.800140 5.516433 5.289828 47 H 4.007578 4.730945 5.656620 5.990077 5.435393 48 H 2.667837 3.178191 3.938664 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967822 4.926359 0.000000 35 H 2.796750 7.125198 4.719859 3.514823 0.000000 36 H 7.805889 8.862630 8.517791 5.285145 5.201969 37 H 9.093492 8.520110 9.255210 5.683780 6.805546 38 H 11.009763 9.279390 10.905228 7.065402 8.938874 39 H 9.467417 7.467765 9.521357 5.037071 8.088456 40 H 7.143362 6.521113 7.581794 2.782657 5.628292 41 H 3.371846 5.124629 4.129533 3.185816 4.516368 42 H 3.388286 7.772681 4.646780 6.937084 6.028553 43 H 2.134559 7.862616 3.941958 6.556737 4.534210 44 H 2.799890 5.165123 2.693941 3.631327 2.579787 45 H 4.099204 4.604733 3.798466 2.526325 3.094642 46 H 4.288391 7.320201 6.177633 2.623583 3.062939 47 H 4.441998 8.546109 6.759282 3.893380 2.514762 48 H 3.111580 7.776573 5.647250 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866414 10.171786 7.449302 5.535802 42 H 11.070749 12.231042 13.937630 11.671103 9.565534 43 H 9.656049 11.097374 13.092062 11.581024 9.260688 44 H 5.955560 7.009268 8.973147 8.261337 6.070361 45 H 4.829147 5.474934 7.277805 6.601015 4.538348 46 H 5.804343 6.860892 8.438118 6.353287 4.009182 47 H 5.388503 6.968754 8.867403 7.527489 5.133048 48 H 6.710703 8.105400 9.918126 8.070737 5.680616 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522587 6.479419 6.126624 4.755404 4.377775 47 H 4.895916 6.910536 6.020038 4.915170 4.848636 48 H 3.518308 5.183448 4.621826 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903746071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1629 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000002921 -0.000001247 2 9 -0.000000990 -0.000001317 -0.000000247 3 9 0.000001042 0.000002853 0.000000867 4 8 0.000000450 0.000000804 0.000000265 5 7 -0.000001955 0.000000754 0.000000861 6 7 -0.000002039 0.000001254 0.000001034 7 7 -0.000002876 0.000002213 0.000001818 8 7 0.000000578 -0.000000906 -0.000000553 9 7 0.000001313 0.000001243 0.000000202 10 6 -0.000002578 0.000002303 0.000001576 11 6 -0.000002564 0.000001186 0.000001209 12 6 -0.000001472 -0.000000253 0.000000289 13 6 -0.000000078 0.000000023 -0.000000015 14 6 0.000000510 -0.000001093 -0.000000577 15 6 0.000001822 -0.000000871 -0.000000868 16 6 0.000000385 -0.000001509 -0.000000781 17 6 0.000000167 -0.000002600 -0.000001114 18 6 0.000000483 -0.000001531 -0.000000688 19 6 0.000001112 0.000000804 -0.000000057 20 6 0.000000623 -0.000000901 -0.000000580 21 6 0.000000201 -0.000001435 -0.000000621 22 6 0.000000354 -0.000000867 -0.000000427 23 6 0.000000956 0.000000215 -0.000000172 24 6 0.000001401 0.000000736 -0.000000106 25 6 0.000001205 0.000000191 -0.000000268 26 6 -0.000000060 0.000000415 0.000000149 27 6 0.000000442 0.000001468 0.000000469 28 6 0.000000509 0.000001821 0.000000631 29 6 0.000000055 0.000001178 0.000000453 30 6 -0.000000431 0.000000111 0.000000146 31 6 -0.000000392 -0.000000344 0.000000032 32 1 -0.000002805 0.000002905 0.000001964 33 1 -0.000002587 0.000000823 0.000001060 34 1 0.000000505 0.000000567 0.000000080 35 1 0.000000129 -0.000001765 -0.000000744 36 1 0.000000033 -0.000003267 -0.000001336 37 1 -0.000000272 -0.000002262 -0.000000844 38 1 0.000000047 -0.000001277 -0.000000543 39 1 0.000001848 0.000001579 0.000000133 40 1 0.000001538 0.000000574 -0.000000178 41 1 0.000000846 0.000001998 0.000000580 42 1 0.000000113 0.000001485 0.000000578 43 1 -0.000000817 -0.000000455 0.000000036 44 1 -0.000001825 -0.000000931 0.000000186 45 1 -0.000001461 -0.000000548 0.000000157 46 1 0.000002241 -0.000000207 -0.000000712 47 1 0.000002282 -0.000001618 -0.000001309 48 1 0.000001932 -0.000000628 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001241 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 0.000000048 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= -6.82D-12 DEPred=-3.07D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.60388396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000019 0.000004 NO Predicted change in Energy=-1.693230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947814 6.665223 2 9 0 -2.011069 10.803309 2.889641 3 9 0 2.350914 9.528673 -0.057007 4 8 0 1.107014 8.410678 4.442761 5 7 0 1.134011 11.171109 5.057314 6 7 0 2.183025 10.901938 5.860155 7 7 0 2.700886 12.556646 4.412166 8 7 0 -0.483141 7.355951 6.490740 9 7 0 3.712760 4.224511 12.038995 10 6 0 3.095367 11.756922 5.438371 11 6 0 1.461333 12.153720 4.199013 12 6 0 -0.086760 10.393079 5.138062 13 6 0 -0.044948 9.172871 4.182939 14 6 0 -1.330285 8.308141 4.366301 15 6 0 -1.303747 7.079563 3.447137 16 6 0 -1.463343 7.861018 5.798930 17 6 0 -2.194676 7.256127 8.036023 18 6 0 -0.876025 7.013153 7.769758 19 6 0 2.938084 4.697855 11.320220 20 6 0 0.107439 6.424294 8.696811 21 6 0 -0.143041 6.371675 10.074290 22 6 0 0.779562 5.803376 10.938320 23 6 0 1.975740 5.285410 10.427493 24 6 0 2.242394 5.340041 9.055155 25 6 0 1.310148 5.907429 8.199192 26 6 0 0.061345 9.664368 2.744312 27 6 0 1.175564 9.352816 1.966125 28 6 0 1.266253 9.841961 0.672073 29 6 0 0.287210 10.640528 0.103491 30 6 0 -0.829289 10.957370 0.870838 31 6 0 -0.919818 10.467449 2.162872 32 1 0 4.075989 11.809857 5.889571 33 1 0 0.773183 12.537915 3.458393 34 1 0 0.973111 7.974675 5.303968 35 1 0 -2.195468 8.928513 4.118935 36 1 0 -2.751179 7.051714 8.938611 37 1 0 -1.057153 6.792122 10.479401 38 1 0 0.584319 5.765776 12.003942 39 1 0 3.171372 4.937327 8.667623 40 1 0 1.505792 5.947216 7.133933 41 1 0 1.965741 8.735884 2.374004 42 1 0 0.400649 11.002009 -0.911391 43 1 0 -1.628451 11.578231 0.483483 44 1 0 -0.935152 11.038170 4.903942 45 1 0 -0.171109 10.053121 6.171769 46 1 0 -0.415909 6.478982 3.655723 47 1 0 -2.191695 6.465510 3.611379 48 1 0 -1.283278 7.386192 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828570 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660344 4.226028 4.800532 0.000000 5 N 5.455338 3.837397 5.507697 2.828141 0.000000 6 N 5.988057 5.140439 6.076746 3.061565 1.348124 7 N 7.641825 5.253075 5.409677 4.441893 2.188842 8 N 2.555499 5.214092 7.458255 2.799153 4.384668 9 N 9.343796 12.639362 13.277877 9.056305 10.180817 10 C 7.260757 5.786285 5.976494 4.017728 2.082138 11 C 6.583828 3.949132 5.078970 3.767668 1.345119 12 C 4.072401 2.987750 5.803291 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479401 14 C 2.842661 2.978231 5.882735 2.440653 3.840161 15 C 3.723324 3.831108 5.624385 2.928294 5.027532 16 C 1.734084 4.173852 7.184818 2.957711 4.272346 17 C 1.716941 6.253116 9.556358 5.014546 5.939692 18 C 2.539520 6.282448 8.831717 4.117576 5.355949 19 C 8.188671 11.525856 12.374282 8.027285 9.185950 20 C 3.984498 7.575426 9.555086 4.800188 6.068940 21 C 4.696624 8.645698 10.900900 6.118357 7.059425 22 C 6.071651 9.877661 11.715127 7.006964 7.970221 23 C 6.755330 10.156824 11.316836 6.807276 8.011790 24 C 6.293541 9.271074 10.029352 5.656154 7.156298 25 C 4.977575 7.949306 9.075319 4.518660 6.132597 26 C 5.240889 2.369221 3.620487 2.355821 2.961563 27 C 6.417435 3.620972 2.346367 2.650669 3.586553 28 C 7.575780 4.072179 1.343947 4.036337 4.584154 29 C 7.801991 3.615414 2.349650 4.947078 5.053608 30 C 6.869145 2.344334 3.607736 4.795159 4.628911 31 C 5.549272 1.353449 4.062862 3.679165 3.618169 32 H 8.066272 6.860394 6.598597 4.739462 3.123442 33 H 6.731422 3.329324 4.889050 4.256115 2.134222 34 H 4.164962 4.768173 5.749200 0.974528 3.209971 35 H 2.834519 2.249450 6.202279 3.358482 4.122525 36 H 2.452788 7.156274 10.634275 6.078248 6.865025 37 H 4.417684 8.637363 11.406994 6.613952 7.305871 38 H 6.771032 10.732347 12.757223 8.027464 8.819037 39 H 7.120637 9.728952 9.893067 5.845955 7.486334 40 H 4.918579 7.346017 8.077789 3.670160 5.633793 41 H 6.582428 4.511668 2.585862 2.263389 3.717829 42 H 8.834449 4.505964 2.589252 5.990067 6.015967 43 H 7.292113 2.556657 4.508675 5.761253 5.358812 44 H 4.094470 2.295685 6.139041 3.359590 2.079093 45 H 3.531376 3.836744 6.740422 2.705677 2.048229 46 H 4.207417 4.672389 5.544392 2.582668 5.136415 47 H 3.481111 4.401140 6.593582 3.918719 5.940851 48 H 4.619301 3.528049 4.881533 3.307593 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442493 0.000000 9 N 9.225301 11.340938 7.628540 0.000000 10 C 1.319571 1.359510 5.769033 10.034273 0.000000 11 C 2.201634 1.320710 5.661411 11.375702 2.088904 12 C 2.435627 3.602626 3.348283 10.005521 3.475081 13 C 3.281248 4.363723 2.969706 10.016199 4.256173 14 C 4.615488 5.856811 2.477409 10.048808 5.712252 15 C 5.708834 6.853233 3.164381 10.350685 6.722716 16 C 4.748362 6.427506 1.301726 8.885642 6.007488 17 C 6.098410 8.074303 2.308076 7.753211 7.415491 18 C 5.303491 7.402569 1.381215 6.860018 6.611405 19 C 8.298980 10.466043 6.487999 1.157935 9.189740 20 C 5.692448 7.917694 2.466479 5.385868 6.926909 21 C 6.610053 8.854459 3.731796 4.830898 7.808965 22 C 7.331630 9.585866 4.877077 3.508269 8.429538 23 C 7.242163 9.464717 5.082446 2.596090 8.247750 24 C 6.414534 8.593425 4.250725 3.508515 7.415191 25 C 5.583737 7.777390 2.869305 4.832064 6.710120 26 C 3.967566 4.256076 4.434069 11.371719 4.565306 27 C 4.310246 4.309785 5.216408 11.584454 4.639166 28 C 5.374032 4.839007 6.564869 12.913096 5.452553 29 C 6.066435 5.297360 7.223492 13.976979 6.131315 30 C 5.828413 5.249841 6.683811 13.809031 6.074913 31 C 4.846269 4.746953 5.348135 12.568726 5.339789 32 H 2.099642 2.152052 6.401902 9.771634 1.080743 33 H 3.229944 2.150831 6.134022 12.303679 3.150047 34 H 3.215914 4.977446 1.977856 8.181075 4.339058 35 H 5.108567 6.101115 3.321216 10.943589 6.142779 36 H 6.974775 8.973182 3.350915 7.706359 8.280867 37 H 6.980457 9.174091 4.069006 5.637111 8.203941 38 H 8.165913 10.403405 5.836396 3.487674 9.236121 39 H 6.665979 8.739810 4.893263 3.488174 7.545908 40 H 5.160467 7.247125 2.520731 5.647836 6.257345 41 H 4.110019 4.392353 4.984853 10.808174 4.448941 42 H 7.002908 6.004020 8.298576 14.987230 6.939083 43 H 6.625203 5.927478 7.431454 14.701550 6.848159 44 H 3.264342 3.970943 4.034969 10.905870 4.128838 45 H 2.521813 4.196689 2.733831 9.136819 3.756418 46 H 5.583594 6.872017 2.968319 9.612897 6.585101 47 H 6.623977 7.853697 3.464501 10.531352 7.699998 48 H 6.029558 6.830822 4.169385 11.308706 6.893026 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339851 1.550134 0.000000 14 C 4.754955 2.547339 1.559959 0.000000 15 C 5.827354 3.914035 2.551062 1.534592 0.000000 16 C 5.435140 2.956866 2.518775 1.506668 2.483360 17 C 7.216333 4.762558 4.810561 3.914174 4.677906 18 C 6.681234 4.355762 4.268529 3.669722 4.344239 19 C 10.415484 8.933327 8.936723 8.922450 9.254788 20 C 7.408747 5.334197 5.287053 4.936521 5.475391 21 C 8.397913 6.367198 6.524135 6.143337 6.765169 22 C 9.284931 7.447072 7.593977 7.342802 7.879509 23 C 9.286133 7.636771 7.628236 7.536892 7.918295 24 C 8.403475 6.804541 6.607648 6.599924 6.859368 25 C 7.418924 5.607399 5.350671 5.237018 5.548728 26 C 3.205152 2.506589 1.523979 2.531172 3.006435 27 C 3.593399 3.568864 2.536985 3.623737 3.675331 28 C 4.221563 4.698876 3.806982 4.768851 4.683665 29 C 4.521241 5.054502 4.348131 5.121316 5.137274 30 C 4.213663 4.367948 3.843129 4.414485 4.679723 31 C 3.557986 3.090513 2.553821 3.112266 3.643420 32 H 3.132516 4.460999 5.181546 6.618925 7.568536 33 H 1.081515 2.856766 3.538054 4.810392 5.840152 34 H 4.350138 2.645662 1.931015 2.509193 3.071340 35 H 4.876532 2.762285 2.165304 1.092975 2.159884 36 H 8.138765 5.719092 5.868510 4.950107 5.679095 37 H 8.633237 6.514481 6.807199 6.304197 7.042455 38 H 10.123828 8.306780 8.554084 8.274230 8.860573 39 H 8.658466 7.269006 6.956790 7.080160 7.202037 40 H 6.865597 5.126931 4.638750 4.612708 4.771602 41 H 3.907262 3.820873 2.739721 3.875048 3.818974 42 H 5.344878 6.099528 5.431068 6.173095 6.106334 43 H 4.866530 5.044452 4.688199 5.085142 5.396915 44 H 2.735784 1.091202 2.188984 2.810382 4.234231 45 H 3.311971 1.091438 2.178579 2.765567 4.189098 46 H 6.001821 4.198312 2.769947 2.164908 1.091999 47 H 6.785696 4.710341 3.502143 2.169614 1.092012 48 H 5.788125 4.239773 2.812161 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024235 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539930 4.939394 3.765115 2.454976 2.421167 25 C 4.155722 3.758910 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319305 6.777347 27 C 4.886684 7.252467 6.585225 10.595953 7.417497 28 C 6.136733 8.537700 7.935278 11.943194 8.798847 29 C 6.574811 8.974352 8.560527 12.967556 9.573615 30 C 5.854529 8.179447 7.946957 12.750067 9.092419 31 C 4.506642 6.814085 6.585686 11.490372 7.752078 32 H 6.803363 8.041452 7.146042 9.020385 7.254948 33 H 5.688016 7.593429 7.199358 11.312014 8.078403 34 H 2.488817 4.244444 3.228614 7.126988 3.829419 35 H 2.120834 4.259161 4.328746 9.803588 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818127 2.734842 2.724670 4.588556 2.160833 38 H 6.861861 5.068367 4.649394 2.673600 3.405610 39 H 6.185301 5.879645 4.636447 2.673583 3.405820 40 H 3.776326 4.027466 2.685805 4.597539 2.150717 41 H 4.924848 7.180335 6.337003 9.863363 6.983883 42 H 7.639941 10.041094 9.638632 13.992614 10.647018 43 H 6.488366 8.720209 8.631099 13.624525 9.850641 44 H 3.342795 5.069534 4.941372 9.816831 6.063060 45 H 2.571807 3.923447 3.505978 8.053105 4.429651 46 H 2.756896 4.791137 4.174006 8.553724 5.068476 47 H 2.695055 4.494726 4.395795 9.426848 5.581159 48 H 3.437681 5.711742 5.399115 10.229168 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038170 9.086521 9.048284 7.955093 6.740164 27 C 8.738894 9.656895 9.422251 8.215524 7.123196 28 C 10.120805 11.042775 10.790447 9.565365 8.493526 29 C 10.854726 11.875773 11.752168 10.585377 9.433399 30 C 10.305488 11.423934 11.461631 10.390990 9.153353 31 C 8.942555 10.082161 10.175547 9.153878 7.886932 32 H 8.055180 8.510823 8.220231 7.432464 6.915409 33 H 9.090219 10.064957 10.129824 9.235352 8.168650 34 H 5.154744 6.041352 5.872642 4.756447 3.573433 35 H 6.798245 8.069777 8.394587 7.545729 6.169667 36 H 2.924826 4.245388 5.261213 5.280074 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392105 2.145307 1.083807 41 H 8.326516 9.129849 8.761539 7.499738 6.508670 42 H 11.934018 12.945464 12.795730 11.609563 10.477818 43 H 11.013548 12.184051 12.307441 11.285921 10.016263 44 H 7.009716 8.170497 8.489826 7.732919 6.498041 45 H 5.365026 6.456324 6.741752 6.029265 4.846785 46 H 6.425261 7.410926 7.280211 6.125164 4.893778 47 H 6.780488 7.934158 8.075863 7.110733 5.798482 48 H 7.825601 8.926434 8.915816 7.805254 6.523439 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532915 5.462870 6.244159 7.014336 7.069383 33 H 3.045308 3.540287 3.908308 3.884793 3.429502 34 H 3.199721 3.616829 5.002713 5.884063 5.638950 35 H 2.743040 4.022247 4.969784 5.021800 4.066059 36 H 7.287358 8.326460 9.605253 10.008533 9.167157 37 H 8.326610 9.166136 10.530120 11.147962 10.475004 38 H 10.060480 10.675869 12.061989 12.863601 12.365150 39 H 8.191629 8.269816 9.571506 10.685937 10.631842 40 H 5.930633 6.197854 7.548645 8.540447 8.353478 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746696 3.990778 4.917908 4.969570 4.035303 45 H 3.457257 4.471174 5.688344 6.113846 5.417632 46 H 3.347405 3.694110 4.800153 5.516448 5.289842 47 H 4.007579 4.730944 5.656620 5.990077 5.435395 48 H 2.667838 3.178185 3.938662 4.280926 3.910829 31 32 33 34 35 31 C 0.000000 32 H 6.375613 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434364 4.967837 4.926386 0.000000 35 H 2.796746 7.125200 4.719850 3.514826 0.000000 36 H 7.805880 8.862663 8.517764 5.285151 5.201968 37 H 9.093490 8.520173 9.255205 5.683794 6.805547 38 H 11.009760 9.279451 10.905225 7.065412 8.938874 39 H 9.467411 7.467769 9.521361 5.037064 8.088455 40 H 7.143356 6.521113 7.581796 2.782645 5.628292 41 H 3.371846 5.124615 4.129593 3.185819 4.516364 42 H 3.388286 7.772634 4.646806 6.937085 6.028547 43 H 2.134559 7.862574 3.941944 6.556737 4.534205 44 H 2.799897 5.165124 2.693930 3.631320 2.579783 45 H 4.099206 4.604737 3.798460 2.526312 3.094657 46 H 4.288403 7.320209 6.177666 2.623583 3.062939 47 H 4.442000 8.546115 6.759291 3.893384 2.514759 48 H 3.111589 7.776561 5.647271 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304593 0.000000 38 H 4.709081 2.464151 0.000000 39 H 6.294496 4.960164 4.302348 0.000000 40 H 4.753797 4.298222 4.959740 2.479161 0.000000 41 H 8.257108 8.866429 10.171803 7.449310 5.535806 42 H 11.070745 12.231046 13.937636 11.671109 9.565538 43 H 9.656037 11.097369 13.092057 11.581020 9.260685 44 H 5.955529 7.009247 8.973122 8.261302 6.070327 45 H 4.829142 5.474932 7.277791 6.600970 4.538305 46 H 5.804344 6.860892 8.438121 6.353300 4.009196 47 H 5.388511 6.968758 8.867412 7.527512 5.133072 48 H 6.710707 8.105401 9.918129 8.070746 5.680625 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485119 5.966890 4.506971 0.000000 45 H 4.552391 7.169272 6.066828 1.778051 0.000000 46 H 3.522594 6.479435 6.126639 4.755403 4.377772 47 H 4.895914 6.910537 6.020041 4.915164 4.848641 48 H 3.518297 5.183453 4.621839 4.442190 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722480 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903239177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000001 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2846 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2772 373. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000002923 -0.000001130 2 9 -0.000001074 -0.000001272 -0.000000293 3 9 0.000000950 0.000002885 0.000000968 4 8 0.000000330 0.000001010 0.000000134 5 7 -0.000002121 0.000000575 0.000001049 6 7 -0.000002160 0.000001826 0.000001218 7 7 -0.000002736 0.000002012 0.000001489 8 7 0.000000597 -0.000000846 -0.000000496 9 7 0.000001222 0.000001274 0.000000029 10 6 -0.000002647 0.000002057 0.000001799 11 6 -0.000002662 0.000001052 0.000001130 12 6 -0.000001053 -0.000000213 0.000000209 13 6 -0.000000163 -0.000000084 0.000000089 14 6 0.000000625 -0.000001100 -0.000000688 15 6 0.000001846 -0.000000872 -0.000000859 16 6 0.000000658 -0.000001658 -0.000000567 17 6 0.000000177 -0.000002694 -0.000001107 18 6 0.000000376 -0.000001339 -0.000000978 19 6 0.000001113 0.000000809 0.000000064 20 6 0.000000625 -0.000000942 -0.000000473 21 6 0.000000257 -0.000001404 -0.000000648 22 6 0.000000570 -0.000000940 -0.000000599 23 6 0.000001008 0.000000185 -0.000000151 24 6 0.000001287 0.000000736 0.000000096 25 6 0.000001213 0.000000115 -0.000000243 26 6 0.000000129 0.000000272 0.000000244 27 6 0.000000561 0.000001443 0.000000492 28 6 0.000000522 0.000001859 0.000000504 29 6 0.000000155 0.000001095 0.000000474 30 6 -0.000000501 0.000000045 0.000000198 31 6 -0.000000565 -0.000000122 -0.000000060 32 1 -0.000002748 0.000002966 0.000002012 33 1 -0.000002584 0.000000820 0.000000944 34 1 0.000000472 0.000000504 0.000000094 35 1 0.000000077 -0.000001672 -0.000000759 36 1 0.000000031 -0.000003273 -0.000001403 37 1 -0.000000281 -0.000002200 -0.000000865 38 1 0.000000073 -0.000001236 -0.000000546 39 1 0.000001773 0.000001561 0.000000152 40 1 0.000001488 0.000000572 -0.000000228 41 1 0.000000874 0.000002034 0.000000601 42 1 0.000000106 0.000001472 0.000000582 43 1 -0.000000819 -0.000000498 0.000000036 44 1 -0.000001883 -0.000000831 0.000000026 45 1 -0.000001508 -0.000000631 0.000000214 46 1 0.000002265 -0.000000179 -0.000000693 47 1 0.000002245 -0.000001647 -0.000001267 48 1 0.000001936 -0.000000603 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000112 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= -3.64D-12 DEPred=-1.69D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.91905235D-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= 2.02424734D-03 Quartic linear search produced a step of -0.37488. Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 -0.00000 0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 -0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 -0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 -0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 -0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10660 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 -0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 -0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 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3.08478 D10 -0.00741 0.00000 -0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07928 0.00000 0.00000 0.00000 0.00000 -3.07928 D13 0.07108 -0.00000 0.00000 -0.00000 0.00000 0.07108 D14 -1.57162 -0.00000 -0.00001 0.00000 -0.00000 -1.57162 D15 2.57338 -0.00000 -0.00001 0.00001 -0.00000 2.57338 D16 0.52077 -0.00000 -0.00001 0.00001 -0.00000 0.52077 D17 1.49337 -0.00000 -0.00001 0.00001 -0.00000 1.49336 D18 -0.64481 -0.00000 -0.00001 0.00001 -0.00000 -0.64482 D19 -2.69742 -0.00000 -0.00001 0.00001 -0.00000 -2.69743 D20 -0.00318 -0.00000 -0.00000 0.00000 -0.00000 -0.00318 D21 3.13164 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 0.00000 0.00000 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3.13785 D100 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 -0.00000 0.00000 0.00000 -0.01949 D106 3.10945 0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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 0.000023 0.000004 NO Predicted change in Energy=-1.906996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947842 6.665238 2 9 0 -2.011072 10.803298 2.889626 3 9 0 2.350933 9.528669 -0.056991 4 8 0 1.107018 8.410692 4.442775 5 7 0 1.133997 11.171132 5.057305 6 7 0 2.183014 10.901976 5.860149 7 7 0 2.700863 12.556672 4.412142 8 7 0 -0.483139 7.355954 6.490747 9 7 0 3.712749 4.224453 12.038974 10 6 0 3.095349 11.756963 5.438355 11 6 0 1.461312 12.153737 4.198994 12 6 0 -0.086767 10.393093 5.138059 13 6 0 -0.044946 9.172878 4.182945 14 6 0 -1.330281 8.308145 4.366309 15 6 0 -1.303735 7.079561 3.447152 16 6 0 -1.463340 7.861029 5.798939 17 6 0 -2.194669 7.256151 8.036037 18 6 0 -0.876022 7.013162 7.769766 19 6 0 2.938075 4.697811 11.320206 20 6 0 0.107440 6.424292 8.696814 21 6 0 -0.143033 6.371675 10.074295 22 6 0 0.779567 5.803363 10.938320 23 6 0 1.975735 5.285380 10.427485 24 6 0 2.242382 5.340008 9.055146 25 6 0 1.310139 5.907410 8.199188 26 6 0 0.061350 9.664367 2.744315 27 6 0 1.175575 9.352817 1.966136 28 6 0 1.266267 9.841954 0.672081 29 6 0 0.287221 10.640511 0.103488 30 6 0 -0.829283 10.957351 0.870828 31 6 0 -0.919816 10.467439 2.162864 32 1 0 4.075971 11.809909 5.889555 33 1 0 0.773160 12.537920 3.458370 34 1 0 0.973111 7.974689 5.303981 35 1 0 -2.195465 8.928513 4.118936 36 1 0 -2.751171 7.051744 8.938627 37 1 0 -1.057137 6.792135 10.479412 38 1 0 0.584331 5.765766 12.003942 39 1 0 3.171351 4.937281 8.667608 40 1 0 1.505777 5.947194 7.133927 41 1 0 1.965754 8.735893 2.374023 42 1 0 0.400663 11.001986 -0.911396 43 1 0 -1.628447 11.578204 0.483466 44 1 0 -0.935165 11.038174 4.903935 45 1 0 -0.171113 10.053142 6.171769 46 1 0 -0.415900 6.478982 3.655750 47 1 0 -2.191686 6.465510 3.611390 48 1 0 -1.283257 7.386184 2.398977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828569 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226029 4.800531 0.000000 5 N 5.455326 3.837394 5.507690 2.828145 0.000000 6 N 5.988048 5.140438 6.076736 3.061570 1.348124 7 N 7.641813 5.253067 5.409659 4.441895 2.188842 8 N 2.555499 5.214099 7.458252 2.799153 4.384685 9 N 9.343796 12.639378 13.277862 9.056305 10.180864 10 C 7.260748 5.786280 5.976477 4.017732 2.082138 11 C 6.583814 3.949124 5.078959 3.767670 1.345119 12 C 4.072388 2.987753 5.803289 2.416289 1.449873 13 C 4.022143 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978230 5.882737 2.440653 3.840161 15 C 3.723333 3.831106 5.624389 2.928294 5.027532 16 C 1.734084 4.173854 7.184819 2.957710 4.272348 17 C 1.716941 6.253120 9.556356 5.014542 5.939692 18 C 2.539520 6.282455 8.831713 4.117573 5.355962 19 C 8.188671 11.525871 12.374269 8.027285 9.185995 20 C 3.984498 7.575436 9.555079 4.800186 6.068965 21 C 4.696625 8.645711 10.900892 6.118352 7.059446 22 C 6.071652 9.877676 11.715116 7.006959 7.970250 23 C 6.755330 10.156838 11.316824 6.807275 8.011830 24 C 6.293540 9.271086 10.029342 5.656157 7.156343 25 C 4.977574 7.949315 9.075311 4.518663 6.132635 26 C 5.240887 2.369222 3.620487 2.355820 2.961559 27 C 6.417434 3.620973 2.346366 2.650668 3.586547 28 C 7.575780 4.072179 1.343947 4.036336 4.584147 29 C 7.801992 3.615414 2.349650 4.947077 5.053602 30 C 6.869145 2.344334 3.607736 4.795158 4.628905 31 C 5.549271 1.353449 4.062862 3.679165 3.618165 32 H 8.066264 6.860389 6.598578 4.739466 3.123442 33 H 6.731408 3.329314 4.889041 4.256116 2.134223 34 H 4.164956 4.768175 5.749198 0.974528 3.209981 35 H 2.834520 2.249449 6.202282 3.358483 4.122523 36 H 2.452788 7.156278 10.634273 6.078243 6.865023 37 H 4.417688 8.637376 11.406986 6.613945 7.305882 38 H 6.771034 10.732362 12.757211 8.027458 8.819063 39 H 7.120636 9.728964 9.893056 5.845961 7.486387 40 H 4.918576 7.346023 8.077782 3.670168 5.633836 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834451 4.505964 2.589251 5.990066 6.015960 43 H 7.292114 2.556656 4.508675 5.761253 5.358807 44 H 4.094451 2.295688 6.139042 3.359589 2.079094 45 H 3.531364 3.836750 6.740419 2.705676 2.048229 46 H 4.207419 4.672390 5.544403 2.582672 5.136420 47 H 3.481127 4.401133 6.593584 3.918722 5.940851 48 H 4.619312 3.528047 4.881532 3.307589 5.218779 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481105 6.442510 0.000000 9 N 9.225361 11.341003 7.628539 0.000000 10 C 1.319571 1.359510 5.769054 10.034343 0.000000 11 C 2.201634 1.320710 5.661425 11.375754 2.088905 12 C 2.435627 3.602626 3.348296 10.005551 3.475081 13 C 3.281249 4.363721 2.969710 10.016206 4.256172 14 C 4.615491 5.856808 2.477408 10.048805 5.712252 15 C 5.708838 6.853230 3.164370 10.350660 6.722717 16 C 4.748368 6.427508 1.301726 8.885641 6.007493 17 C 6.098413 8.074304 2.308077 7.753211 7.415494 18 C 5.303510 7.402584 1.381215 6.860018 6.611423 19 C 8.299037 10.466103 6.487998 1.157935 9.189806 20 C 5.692481 7.917724 2.466478 5.385868 6.926943 21 C 6.610080 8.854486 3.731796 4.830898 7.808994 22 C 7.331667 9.585904 4.877076 3.508269 8.429579 23 C 7.242215 9.464769 5.082445 2.596090 8.247808 24 C 6.414594 8.593482 4.250723 3.508514 7.415257 25 C 5.583789 7.777436 2.869303 4.832063 6.710174 26 C 3.967562 4.256067 4.434071 11.371721 4.565300 27 C 4.310239 4.309772 5.216406 11.584448 4.639155 28 C 5.374023 4.838990 6.564868 12.913088 5.452538 29 C 6.066427 5.297343 7.223492 13.976976 6.131301 30 C 5.828406 5.249826 6.683813 13.809035 6.074901 31 C 4.846265 4.746942 5.348138 12.568733 5.339781 32 H 2.099642 2.152052 6.401925 9.771715 1.080743 33 H 3.229944 2.150831 6.134033 12.303726 3.150047 34 H 3.215929 4.977457 1.977855 8.181076 4.339072 35 H 5.108567 6.101110 3.321217 10.943590 6.142777 36 H 6.974776 8.973181 3.350915 7.706360 8.280869 37 H 6.980470 9.174105 4.069007 5.637112 8.203957 38 H 8.165944 10.403439 5.836396 3.487675 9.236157 39 H 6.666050 8.739878 4.893261 3.488172 7.545986 40 H 5.160526 7.247175 2.520729 5.647835 6.257405 41 H 4.110011 4.392342 4.984850 10.808162 4.448930 42 H 7.002899 6.004001 8.298576 14.987225 6.939068 43 H 6.625197 5.927463 7.431457 14.701558 6.848148 44 H 3.264343 3.970944 4.034977 10.905901 4.128838 45 H 2.521813 4.196689 2.733849 9.136853 3.756418 46 H 5.583602 6.872020 2.968300 9.612860 6.585107 47 H 6.623982 7.853693 3.464493 10.531327 7.700001 48 H 6.029555 6.830812 4.169374 11.308676 6.893020 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339849 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827350 3.914035 2.551062 1.534592 0.000000 16 C 5.435140 2.956867 2.518775 1.506668 2.483358 17 C 7.216332 4.762555 4.810558 3.914175 4.677907 18 C 6.681246 4.355770 4.268530 3.669721 4.344231 19 C 10.415532 8.933356 8.936730 8.922447 9.254765 20 C 7.408771 5.334214 5.287057 4.936519 5.475377 21 C 8.397936 6.367212 6.524138 6.143336 6.765158 22 C 9.284962 7.447092 7.593981 7.342800 7.879494 23 C 9.286175 7.636797 7.628242 7.536889 7.918274 24 C 8.403522 6.804569 6.607655 6.599920 6.859343 25 C 7.418962 5.607424 5.350678 5.237014 5.548705 26 C 3.205144 2.506589 1.523980 2.531173 3.006436 27 C 3.593390 3.568862 2.536984 3.623738 3.675334 28 C 4.221552 4.698874 3.806982 4.768852 4.683668 29 C 4.521229 5.054502 4.348131 5.121317 5.137275 30 C 4.213652 4.367949 3.843130 4.414485 4.679722 31 C 3.557976 3.090514 2.553822 3.112266 3.643419 32 H 3.132516 4.460999 5.181546 6.618927 7.568538 33 H 1.081515 2.856767 3.538052 4.810386 5.840146 34 H 4.350147 2.645666 1.931016 2.509191 3.071335 35 H 4.876525 2.762284 2.165304 1.092975 2.159884 36 H 8.138763 5.719089 5.868507 4.950108 5.679097 37 H 8.633250 6.514488 6.807199 6.304199 7.042450 38 H 10.123857 8.306797 8.554087 8.274230 8.860560 39 H 8.658520 7.269039 6.956799 7.080154 7.202009 40 H 6.865638 5.126958 4.638758 4.612702 4.771575 41 H 3.907255 3.820870 2.739721 3.875050 3.818979 42 H 5.344866 6.099528 5.431069 6.173095 6.106335 43 H 4.866518 5.044453 4.688199 5.085141 5.396912 44 H 2.735785 1.091203 2.188982 2.810377 4.234227 45 H 3.311971 1.091438 2.178579 2.765569 4.189100 46 H 6.001824 4.198313 2.769950 2.164907 1.091999 47 H 6.785691 4.710340 3.502144 2.169614 1.092012 48 H 5.788116 4.239771 2.812158 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501926 3.721202 1.401056 22 C 5.973094 4.402263 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539928 4.939393 3.765114 2.454975 2.421166 25 C 4.155720 3.758910 2.487246 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319308 6.777349 27 C 4.886684 7.252465 6.585223 10.595948 7.417493 28 C 6.136733 8.537699 7.935276 11.943187 8.798843 29 C 6.574812 8.974353 8.560527 12.967555 9.573614 30 C 5.854530 8.179449 7.946959 12.750072 9.092422 31 C 4.506643 6.814087 6.585689 11.490380 7.752083 32 H 6.803369 8.041457 7.146063 9.020461 7.254986 33 H 5.688014 7.593427 7.199367 11.312057 8.078424 34 H 2.488814 4.244439 3.228610 7.126989 3.829417 35 H 2.120835 4.259163 4.328748 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818128 2.734844 2.724671 4.588556 2.160833 38 H 6.861862 5.068369 4.649395 2.673600 3.405609 39 H 6.185299 5.879644 4.636446 2.673582 3.405819 40 H 3.776322 4.027464 2.685804 4.597539 2.150717 41 H 4.924847 7.180332 6.336998 9.863352 6.983876 42 H 7.639942 10.041094 9.638631 13.992611 10.647017 43 H 6.488367 8.720211 8.631103 13.624532 9.850646 44 H 3.342791 5.069528 4.941377 9.816860 6.063075 45 H 2.571811 3.923447 3.505990 8.053138 4.429673 46 H 2.756890 4.791130 4.173990 8.553689 5.068452 47 H 2.695057 4.494732 4.395792 9.426826 5.581148 48 H 3.437681 5.711745 5.399108 10.229141 6.520892 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038171 9.086522 9.048286 7.955096 6.740166 27 C 8.738889 9.656890 9.422246 8.215520 7.123193 28 C 10.120800 11.042769 10.790441 9.565359 8.493522 29 C 10.854726 11.875773 11.752167 10.585375 9.433396 30 C 10.305492 11.423939 11.461635 10.390992 9.153354 31 C 8.942562 10.082168 10.175554 9.153883 7.886936 32 H 8.055212 8.510869 8.220297 7.432539 6.915470 33 H 9.090240 10.064986 10.129861 9.235391 8.168682 34 H 5.154738 6.041348 5.872642 4.756451 3.573437 35 H 6.798250 8.069781 8.394588 7.545728 6.169666 36 H 2.924828 4.245390 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129839 8.761529 7.499731 6.508664 42 H 11.934018 12.945462 12.795728 11.609559 10.477814 43 H 11.013556 12.184059 12.307448 11.285925 10.016265 44 H 7.009730 8.170517 8.489852 7.732946 6.498063 45 H 5.365044 6.456347 6.741782 6.029299 4.846817 46 H 6.425239 7.410899 7.280178 6.125128 4.893745 47 H 6.780481 7.934146 8.075843 7.110709 5.798461 48 H 7.825589 8.926418 8.915792 7.805225 6.523414 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382213 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532908 5.462858 6.244144 7.014321 7.069371 33 H 3.045301 3.540280 3.908298 3.884782 3.429489 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743042 4.022250 4.969786 5.021802 4.066060 36 H 7.287357 8.326458 9.605252 10.008534 9.167159 37 H 8.326610 9.166131 10.530116 11.147963 10.475009 38 H 10.060481 10.675863 12.061983 12.863601 12.365157 39 H 8.191632 8.269813 9.571500 10.685934 10.631843 40 H 5.930635 6.197852 7.548641 8.540444 8.353478 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746697 3.990778 4.917909 4.969572 4.035306 45 H 3.457257 4.471172 5.688342 6.113846 5.417634 46 H 3.347411 3.694119 4.800162 5.516455 5.289846 47 H 4.007577 4.730946 5.656620 5.990075 5.435390 48 H 2.667835 3.178183 3.938661 4.280925 3.910827 31 32 33 34 35 31 C 0.000000 32 H 6.375605 0.000000 33 H 2.971766 4.165240 0.000000 34 H 4.434365 4.967852 4.926392 0.000000 35 H 2.796747 7.125199 4.719842 3.514824 0.000000 36 H 7.805882 8.862666 8.517761 5.285145 5.201970 37 H 9.093496 8.520190 9.255218 5.683786 6.805553 38 H 11.009768 9.279491 10.905253 7.065406 8.938879 39 H 9.467416 7.467860 9.521407 5.037071 8.088453 40 H 7.143359 6.521180 7.581828 2.782655 5.628288 41 H 3.371846 5.124604 4.129588 3.185817 4.516367 42 H 3.388286 7.772616 4.646795 6.937084 6.028550 43 H 2.134558 7.862562 3.941932 6.556737 4.534206 44 H 2.799900 5.165125 2.693932 3.631322 2.579777 45 H 4.099209 4.604737 3.798462 2.526316 3.094659 46 H 4.288406 7.320217 6.177666 2.623578 3.062939 47 H 4.441995 8.546120 6.759282 3.893382 2.514757 48 H 3.111586 7.776555 5.647260 3.725129 2.483780 36 37 38 39 40 36 H 0.000000 37 H 2.304597 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753795 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866419 10.171791 7.449304 5.535803 42 H 11.070746 12.231047 13.937636 11.671104 9.565533 43 H 9.656040 11.097378 13.092067 11.581024 9.260684 44 H 5.955522 7.009256 8.973141 8.261332 6.070349 45 H 4.829140 5.474942 7.277811 6.601009 4.538339 46 H 5.804337 6.860875 8.438095 6.353261 4.009159 47 H 5.388520 6.968759 8.867403 7.527482 5.133044 48 H 6.710711 8.105396 9.918115 8.070712 5.680595 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485118 5.966893 4.506974 0.000000 45 H 4.552387 7.169272 6.066831 1.778052 0.000000 46 H 3.522606 6.479442 6.126641 4.755401 4.377773 47 H 4.895919 6.910534 6.020033 4.915158 4.848645 48 H 3.518296 5.183452 4.621837 4.442186 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899700193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000020 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 -0.000002928 -0.000001257 2 9 -0.000000966 -0.000001339 -0.000000248 3 9 0.000000996 0.000002860 0.000000918 4 8 0.000000334 0.000001027 0.000000211 5 7 -0.000002063 0.000000888 0.000000927 6 7 -0.000002054 0.000001384 0.000001198 7 7 -0.000003091 0.000002150 0.000001675 8 7 0.000000612 -0.000000831 -0.000000555 9 7 0.000001332 0.000001256 0.000000210 10 6 -0.000002559 0.000002194 0.000001676 11 6 -0.000002252 0.000001205 0.000001016 12 6 -0.000001474 -0.000000239 0.000000262 13 6 0.000000043 -0.000000161 -0.000000152 14 6 0.000000406 -0.000001230 -0.000000520 15 6 0.000001967 -0.000000859 -0.000000896 16 6 0.000000411 -0.000001415 -0.000000888 17 6 0.000000265 -0.000002715 -0.000001218 18 6 0.000000491 -0.000001536 -0.000000502 19 6 0.000001214 0.000000708 0.000000069 20 6 0.000000636 -0.000000941 -0.000000569 21 6 0.000000253 -0.000001323 -0.000000757 22 6 0.000000311 -0.000000887 -0.000000412 23 6 0.000000916 0.000000260 -0.000000228 24 6 0.000001504 0.000000718 -0.000000119 25 6 0.000000961 0.000000178 -0.000000244 26 6 -0.000000168 0.000000369 0.000000231 27 6 0.000000410 0.000001523 0.000000473 28 6 0.000000643 0.000001788 0.000000557 29 6 0.000000021 0.000001136 0.000000527 30 6 -0.000000496 0.000000117 0.000000132 31 6 -0.000000392 -0.000000286 0.000000101 32 1 -0.000002815 0.000002906 0.000001962 33 1 -0.000002609 0.000000732 0.000001133 34 1 0.000000494 0.000000462 0.000000097 35 1 0.000000161 -0.000001728 -0.000000725 36 1 -0.000000001 -0.000003247 -0.000001334 37 1 -0.000000272 -0.000002267 -0.000000867 38 1 0.000000068 -0.000001262 -0.000000534 39 1 0.000001812 0.000001582 0.000000152 40 1 0.000001524 0.000000588 -0.000000184 41 1 0.000000874 0.000001988 0.000000562 42 1 0.000000114 0.000001494 0.000000547 43 1 -0.000000776 -0.000000472 0.000000012 44 1 -0.000001741 -0.000000768 0.000000128 45 1 -0.000001520 -0.000000684 0.000000161 46 1 0.000002232 -0.000000189 -0.000000741 47 1 0.000002270 -0.000001629 -0.000001237 48 1 0.000001880 -0.000000577 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001242 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 0.000000045 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= -2.05D-11 DEPred=-1.91D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.10514044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.324146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947810 6.665225 2 9 0 -2.011079 10.803305 2.889627 3 9 0 2.350917 9.528669 -0.057000 4 8 0 1.107008 8.410691 4.442767 5 7 0 1.134006 11.171111 5.057321 6 7 0 2.183000 10.901946 5.860191 7 7 0 2.700911 12.556617 4.412178 8 7 0 -0.483141 7.355960 6.490741 9 7 0 3.712773 4.224512 12.038982 10 6 0 3.095361 11.756912 5.438409 11 6 0 1.461358 12.153700 4.199006 12 6 0 -0.086772 10.393093 5.138056 13 6 0 -0.044955 9.172880 4.182939 14 6 0 -1.330290 8.308147 4.366304 15 6 0 -1.303751 7.079570 3.447139 16 6 0 -1.463345 7.861024 5.798932 17 6 0 -2.194676 7.256122 8.036023 18 6 0 -0.876024 7.013155 7.769758 19 6 0 2.938094 4.697856 11.320210 20 6 0 0.107442 6.424296 8.696808 21 6 0 -0.143035 6.371675 10.074288 22 6 0 0.779570 5.803376 10.938316 23 6 0 1.975747 5.285411 10.427486 24 6 0 2.242399 5.340044 9.055147 25 6 0 1.310150 5.907433 8.199187 26 6 0 0.061340 9.664370 2.744311 27 6 0 1.175562 9.352818 1.966129 28 6 0 1.266254 9.841956 0.672074 29 6 0 0.287209 10.640517 0.103485 30 6 0 -0.829293 10.957359 0.870827 31 6 0 -0.919824 10.467446 2.162864 32 1 0 4.075973 11.809846 5.889630 33 1 0 0.773229 12.537886 3.458362 34 1 0 0.973103 7.974688 5.303973 35 1 0 -2.195474 8.928519 4.118938 36 1 0 -2.751179 7.051703 8.938609 37 1 0 -1.057146 6.792121 10.479401 38 1 0 0.584330 5.765775 12.003938 39 1 0 3.171376 4.937331 8.667612 40 1 0 1.505791 5.947220 7.133927 41 1 0 1.965741 8.735891 2.374013 42 1 0 0.400650 11.001993 -0.911399 43 1 0 -1.628455 11.578216 0.483467 44 1 0 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6.253127 9.556354 5.014543 5.939691 18 C 2.539520 6.282457 8.831710 4.117571 5.355944 19 C 8.188672 11.525864 12.374265 8.027281 9.185942 20 C 3.984498 7.575434 9.555076 4.800184 6.068933 21 C 4.696624 8.645709 10.900890 6.118351 7.059418 22 C 6.071652 9.877672 11.715114 7.006958 7.970213 23 C 6.755330 10.156832 11.316821 6.807271 8.011782 24 C 6.293540 9.271080 10.029336 5.656150 7.156290 25 C 4.977574 7.949312 9.075305 4.518657 6.132590 26 C 5.240892 2.369221 3.620487 2.355819 2.961570 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036335 4.584161 29 C 7.801996 3.615414 2.349650 4.947076 5.053622 30 C 6.869153 2.344334 3.607736 4.795157 4.628927 31 C 5.549280 1.353449 4.062862 3.679164 3.618183 32 H 8.066252 6.860419 6.598637 4.739454 3.123442 33 H 6.731448 3.329354 4.888994 4.256078 2.134222 34 H 4.164957 4.768174 5.749197 0.974529 3.209961 35 H 2.834520 2.249451 6.202283 3.358482 4.122527 36 H 2.452787 7.156287 10.634272 6.078245 6.865026 37 H 4.417686 8.637375 11.406986 6.613946 7.305864 38 H 6.771033 10.732358 12.757210 8.027458 8.819029 39 H 7.120636 9.728957 9.893048 5.845952 7.486327 40 H 4.918577 7.346020 8.077774 3.670158 5.633786 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834455 4.505964 2.589252 5.990065 6.015982 43 H 7.292123 2.556657 4.508675 5.761252 5.358831 44 H 4.094498 2.295682 6.139027 3.359589 2.079093 45 H 3.531371 3.836737 6.740426 2.705685 2.048229 46 H 4.207416 4.672381 5.544381 2.582668 5.136409 47 H 3.481104 4.401136 6.593581 3.918719 5.940848 48 H 4.619296 3.528036 4.881536 3.307600 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481063 6.442472 0.000000 9 N 9.225279 11.340898 7.628540 0.000000 10 C 1.319571 1.359510 5.769008 10.034232 0.000000 11 C 2.201634 1.320710 5.661399 11.375680 2.088905 12 C 2.435627 3.602626 3.348290 10.005534 3.475080 13 C 3.281254 4.363715 2.969706 10.016200 4.256173 14 C 4.615485 5.856806 2.477410 10.048808 5.712247 15 C 5.708837 6.853223 3.164381 10.350682 6.722712 16 C 4.748346 6.427496 1.301726 8.885642 6.007472 17 C 6.098388 8.074297 2.308076 7.753212 7.415470 18 C 5.303468 7.402552 1.381215 6.860019 6.611378 19 C 8.298958 10.466006 6.487999 1.157935 9.189700 20 C 5.692424 7.917670 2.466479 5.385868 6.926876 21 C 6.610023 8.854436 3.731795 4.830899 7.808928 22 C 7.331602 9.585838 4.877076 3.508269 8.429499 23 C 7.242140 9.464683 5.082446 2.596090 8.247711 24 C 6.414517 8.593388 4.250725 3.508515 7.415156 25 C 5.583721 7.777358 2.869305 4.832064 6.710088 26 C 3.967587 4.256079 4.434068 11.371715 4.565323 27 C 4.310273 4.309776 5.216403 11.584443 4.639183 28 C 5.374064 4.839008 6.564865 12.913083 5.452580 29 C 6.066468 5.297379 7.223489 13.976970 6.131351 30 C 5.828442 5.249869 6.683811 13.809028 6.074948 31 C 4.846291 4.746975 5.348137 12.568726 5.339815 32 H 2.099642 2.152052 6.401872 9.771577 1.080743 33 H 3.229944 2.150831 6.134016 12.303663 3.150048 34 H 3.215909 4.977418 1.977850 8.181072 4.339040 35 H 5.108563 6.101121 3.321216 10.943590 6.142780 36 H 6.974752 8.973180 3.350915 7.706361 8.280847 37 H 6.980423 9.174073 4.069005 5.637112 8.203905 38 H 8.165881 10.403378 5.836396 3.487674 9.236079 39 H 6.665968 8.739769 4.893263 3.488173 7.545874 40 H 5.160458 7.247093 2.520731 5.647836 6.257318 41 H 4.110041 4.392327 4.984846 10.808158 4.448947 42 H 7.002943 6.004043 8.298573 14.987220 6.939123 43 H 6.625232 5.927517 7.431456 14.701551 6.848198 44 H 3.264339 3.970946 4.034989 10.905894 4.128837 45 H 2.521808 4.196689 2.733840 9.136844 3.756415 46 H 5.583595 6.871994 2.968320 9.612894 6.585090 47 H 6.623974 7.853688 3.464497 10.531344 7.699992 48 H 6.029569 6.830818 4.169385 11.308704 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754952 2.547339 1.559958 0.000000 15 C 5.827344 3.914035 2.551061 1.534591 0.000000 16 C 5.435138 2.956870 2.518775 1.506667 2.483359 17 C 7.216340 4.762569 4.810563 3.914174 4.677902 18 C 6.681230 4.355773 4.268531 3.669723 4.344237 19 C 10.415465 8.933340 8.936725 8.922450 9.254785 20 C 7.408737 5.334209 5.287055 4.936521 5.475388 21 C 8.397906 6.367209 6.524136 6.143337 6.765166 22 C 9.284920 7.447084 7.593978 7.342801 7.879506 23 C 9.286116 7.636784 7.628237 7.536892 7.918292 24 C 8.403454 6.804553 6.607649 6.599924 6.859364 25 C 7.418906 5.607411 5.350673 5.237017 5.548724 26 C 3.205145 2.506589 1.523979 2.531172 3.006432 27 C 3.593377 3.568862 2.536984 3.623737 3.675329 28 C 4.221549 4.698874 3.806981 4.768851 4.683662 29 C 4.521244 5.054501 4.348131 5.121316 5.137268 30 C 4.213679 4.367948 3.843129 4.414485 4.679717 31 C 3.557999 3.090513 2.553821 3.112266 3.643415 32 H 3.132516 4.460998 5.181548 6.618920 7.568534 33 H 1.081515 2.856766 3.538037 4.810388 5.840136 34 H 4.350114 2.645665 1.931016 2.509191 3.071340 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138777 5.719105 5.868512 4.950107 5.679091 37 H 8.633236 6.514491 6.807200 6.304197 7.042453 38 H 10.123819 8.306791 8.554085 8.274230 8.860570 39 H 8.658440 7.269018 6.956791 7.080159 7.202033 40 H 6.865575 5.126942 4.638752 4.612707 4.771597 41 H 3.907227 3.820872 2.739721 3.875049 3.818975 42 H 5.344883 6.099528 5.431068 6.173095 6.106328 43 H 4.866556 5.044453 4.688199 5.085142 5.396907 44 H 2.735789 1.091203 2.188984 2.810390 4.234235 45 H 3.311973 1.091438 2.178579 2.765560 4.189095 46 H 6.001799 4.198312 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169613 1.092012 48 H 5.788116 4.239772 2.812162 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722105 1.400458 26 C 3.861014 6.236303 5.758707 10.319303 6.777347 27 C 4.886682 7.252465 6.585221 10.595944 7.417491 28 C 6.136731 8.537700 7.935275 11.943183 8.798841 29 C 6.574811 8.974355 8.560526 12.967549 9.573612 30 C 5.854531 8.179453 7.946960 12.750066 9.092421 31 C 4.506644 6.814092 6.585690 11.490374 7.752082 32 H 6.803343 8.041421 7.146006 9.020331 7.254904 33 H 5.688019 7.593449 7.199362 11.312001 8.078401 34 H 2.488812 4.244439 3.228608 7.126985 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818126 2.734844 2.724670 4.588557 2.160833 38 H 6.861861 5.068369 4.649394 2.673600 3.405609 39 H 6.185301 5.879644 4.636446 2.673583 3.405819 40 H 3.776325 4.027463 2.685804 4.597540 2.150716 41 H 4.924845 7.180330 6.336996 9.863349 6.983874 42 H 7.639941 10.041096 9.638631 13.992606 10.647015 43 H 6.488370 8.720218 8.631105 13.624527 9.850645 44 H 3.342815 5.069566 4.941399 9.816856 6.063087 45 H 2.571805 3.923453 3.505990 8.053130 4.429669 46 H 2.756897 4.791135 4.174006 8.553722 5.068475 47 H 2.695052 4.494717 4.395789 9.426840 5.581152 48 H 3.437680 5.711738 5.399114 10.229166 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038169 9.086520 9.048282 7.955090 6.740161 27 C 8.738887 9.656888 9.422242 8.215514 7.123188 28 C 10.120799 11.042767 10.790437 9.565353 8.493517 29 C 10.854724 11.875770 11.752162 10.585369 9.433392 30 C 10.305491 11.423936 11.461630 10.390987 9.153351 31 C 8.942560 10.082165 10.175549 9.153878 7.886933 32 H 8.055129 8.510768 8.220178 7.432418 6.915368 33 H 9.090224 10.064957 10.129813 9.235334 8.168636 34 H 5.154737 6.041346 5.872638 4.756444 3.573431 35 H 6.798246 8.069778 8.394587 7.545729 6.169667 36 H 2.924829 4.245390 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326505 9.129837 8.761526 7.499725 6.508658 42 H 11.934016 12.945460 12.795723 11.609554 10.477810 43 H 11.013555 12.184056 12.307444 11.285920 10.016263 44 H 7.009744 8.170525 8.489852 7.732942 6.498065 45 H 5.365042 6.456343 6.741775 6.029290 4.846809 46 H 6.425260 7.410924 7.280209 6.125161 4.893775 47 H 6.780480 7.934150 8.075855 7.110725 5.798473 48 H 7.825599 8.926433 8.915814 7.805252 6.523437 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462896 6.244198 7.014381 7.069424 33 H 3.045283 3.540238 3.908262 3.884768 3.429501 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022251 4.969789 5.021805 4.066063 36 H 7.287361 8.326459 9.605253 10.008537 9.167165 37 H 8.326610 9.166131 10.530116 11.147963 10.475009 38 H 10.060479 10.675862 12.061982 12.863598 12.365154 39 H 8.191624 8.269805 9.571492 10.685926 10.631836 40 H 5.930629 6.197845 7.548635 8.540438 8.353474 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166433 1.083592 44 H 2.746687 3.990767 4.917895 4.969557 4.035292 45 H 3.457256 4.471177 5.688346 6.113845 5.417630 46 H 3.347397 3.694101 4.800141 5.516434 5.289829 47 H 4.007578 4.730944 5.656619 5.990075 5.435392 48 H 2.667836 3.178189 3.938662 4.280920 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971778 4.165241 0.000000 34 H 4.434364 4.967820 4.926358 0.000000 35 H 2.796750 7.125199 4.719861 3.514824 0.000000 36 H 7.805888 8.862630 8.517791 5.285145 5.201968 37 H 9.093496 8.520122 9.255219 5.683786 6.805547 38 H 11.009765 9.279392 10.905229 7.065406 8.938874 39 H 9.467409 7.467726 9.521335 5.037063 8.088454 40 H 7.143355 6.521080 7.581774 2.782644 5.628291 41 H 3.371846 5.124632 4.129536 3.185817 4.516368 42 H 3.388286 7.772685 4.646783 6.937084 6.028552 43 H 2.134559 7.862618 3.941961 6.556737 4.534210 44 H 2.799888 5.165122 2.693938 3.631327 2.579789 45 H 4.099203 4.604733 3.798465 2.526325 3.094642 46 H 4.288393 7.320202 6.177636 2.623584 3.062939 47 H 4.441998 8.546109 6.759283 3.893381 2.514761 48 H 3.111580 7.776572 5.647252 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304598 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753794 4.298221 4.959740 2.479161 0.000000 41 H 8.257103 8.866420 10.171791 7.449296 5.535794 42 H 11.070749 12.231047 13.937633 11.671097 9.565528 43 H 9.656048 11.097378 13.092064 11.581017 9.260682 44 H 5.955563 7.009277 8.973151 8.261322 6.070347 45 H 4.829149 5.474943 7.277808 6.600997 4.538329 46 H 5.804341 6.860891 8.438119 6.353297 4.009192 47 H 5.388501 6.968752 8.867405 7.527503 5.133062 48 H 6.710702 8.105399 9.918127 8.070744 5.680622 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522588 6.479420 6.126626 4.755406 4.377775 47 H 4.895915 6.910535 6.020037 4.915171 4.848635 48 H 3.518306 5.183447 4.621826 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905942299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000021 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2037 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2946 2739. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000002902 -0.000001133 2 9 -0.000000995 -0.000001307 -0.000000272 3 9 0.000001049 0.000002872 0.000000877 4 8 0.000000644 0.000000777 0.000000319 5 7 -0.000002028 0.000000890 0.000000845 6 7 -0.000001792 0.000001162 0.000001265 7 7 -0.000003123 0.000002181 0.000001709 8 7 0.000000710 -0.000001054 -0.000000479 9 7 0.000001227 0.000001186 0.000000112 10 6 -0.000002666 0.000002284 0.000001535 11 6 -0.000002408 0.000001249 0.000001128 12 6 -0.000001452 -0.000000436 0.000000216 13 6 -0.000000217 0.000000018 0.000000216 14 6 0.000000718 -0.000000964 -0.000000641 15 6 0.000001631 -0.000000897 -0.000000878 16 6 0.000000280 -0.000001598 -0.000000620 17 6 0.000000056 -0.000002522 -0.000001048 18 6 0.000000332 -0.000001404 -0.000000949 19 6 0.000001162 0.000000877 -0.000000012 20 6 0.000000582 -0.000000856 -0.000000541 21 6 0.000000151 -0.000001426 -0.000000439 22 6 0.000000365 -0.000000799 -0.000000459 23 6 0.000000955 0.000000173 -0.000000150 24 6 0.000001252 0.000000716 -0.000000158 25 6 0.000001511 0.000000079 -0.000000344 26 6 0.000000004 0.000000434 0.000000024 27 6 0.000000638 0.000001398 0.000000394 28 6 0.000000376 0.000001873 0.000000632 29 6 0.000000095 0.000001204 0.000000411 30 6 -0.000000338 0.000000042 0.000000179 31 6 -0.000000602 -0.000000245 -0.000000163 32 1 -0.000002772 0.000002921 0.000001991 33 1 -0.000002509 0.000000859 0.000001101 34 1 0.000000465 0.000000598 0.000000052 35 1 0.000000096 -0.000001744 -0.000000747 36 1 0.000000095 -0.000003274 -0.000001375 37 1 -0.000000227 -0.000002206 -0.000000832 38 1 0.000000047 -0.000001258 -0.000000520 39 1 0.000001862 0.000001523 0.000000110 40 1 0.000001522 0.000000543 -0.000000180 41 1 0.000000818 0.000002031 0.000000629 42 1 0.000000109 0.000001461 0.000000620 43 1 -0.000000855 -0.000000475 0.000000061 44 1 -0.000001920 -0.000000977 0.000000209 45 1 -0.000001466 -0.000000513 0.000000179 46 1 0.000002299 -0.000000198 -0.000000691 47 1 0.000002315 -0.000001624 -0.000001339 48 1 0.000001950 -0.000000674 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000094 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= 2.27D-12 DEPred=-1.32D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.81800647D-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: 0.21294 0.78706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 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D98 -3.13386 0.00000 0.00000 -0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 -0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 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 0.000023 0.000004 NO Predicted change in Energy=-4.182045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947828 6.665230 2 9 0 -2.011076 10.803299 2.889625 3 9 0 2.350928 9.528673 -0.056995 4 8 0 1.107016 8.410696 4.442772 5 7 0 1.133996 11.171125 5.057317 6 7 0 2.183004 10.901963 5.860169 7 7 0 2.700877 12.556653 4.412164 8 7 0 -0.483138 7.355953 6.490742 9 7 0 3.712756 4.224476 12.038979 10 6 0 3.095349 11.756942 5.438382 11 6 0 1.461325 12.153726 4.199006 12 6 0 -0.086773 10.393092 5.138058 13 6 0 -0.044949 9.172880 4.182942 14 6 0 -1.330282 8.308143 4.366304 15 6 0 -1.303735 7.079562 3.447144 16 6 0 -1.463340 7.861024 5.798934 17 6 0 -2.194670 7.256139 8.036029 18 6 0 -0.876021 7.013158 7.769761 19 6 0 2.938081 4.697828 11.320209 20 6 0 0.107442 6.424293 8.696811 21 6 0 -0.143024 6.371695 10.074293 22 6 0 0.779577 5.803388 10.938320 23 6 0 1.975739 5.285392 10.427486 24 6 0 2.242379 5.340001 9.055144 25 6 0 1.310135 5.907398 8.199184 26 6 0 0.061346 9.664370 2.744313 27 6 0 1.175571 9.352821 1.966133 28 6 0 1.266262 9.841958 0.672078 29 6 0 0.287216 10.640516 0.103487 30 6 0 -0.829288 10.957355 0.870827 31 6 0 -0.919820 10.467442 2.162864 32 1 0 4.075968 11.809882 5.889590 33 1 0 0.773182 12.537913 3.458376 34 1 0 0.973109 7.974688 5.303976 35 1 0 -2.195468 8.928511 4.118934 36 1 0 -2.751172 7.051727 8.938618 37 1 0 -1.057123 6.792167 10.479409 38 1 0 0.584346 5.765806 12.003944 39 1 0 3.171345 4.937264 8.667606 40 1 0 1.505767 5.947167 7.133922 41 1 0 1.965750 8.735897 2.374019 42 1 0 0.400657 11.001991 -0.911397 43 1 0 -1.628452 11.578208 0.483465 44 1 0 -0.935165 11.038179 4.903928 45 1 0 -0.171130 10.053140 6.171767 46 1 0 -0.415892 6.478990 3.655732 47 1 0 -2.191678 6.465503 3.611389 48 1 0 -1.283269 7.386188 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660340 4.226029 4.800531 0.000000 5 N 5.455325 3.837403 5.507700 2.828138 0.000000 6 N 5.988039 5.140445 6.076755 3.061565 1.348124 7 N 7.641813 5.253083 5.409668 4.441879 2.188842 8 N 2.555499 5.214099 7.458250 2.799152 4.384674 9 N 9.343796 12.639377 13.277864 9.056306 10.180842 10 C 7.260741 5.786292 5.976496 4.017720 2.082139 11 C 6.583819 3.949140 5.078960 3.767656 1.345119 12 C 4.072391 2.987752 5.803291 2.416289 1.449872 13 C 4.022144 2.862969 4.883020 1.405511 2.479401 14 C 2.842661 2.978232 5.882735 2.440653 3.840160 15 C 3.723331 3.831106 5.624384 2.928295 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272343 17 C 1.716941 6.253121 9.556354 5.014542 5.939685 18 C 2.539520 6.282455 8.831711 4.117572 5.355951 19 C 8.188671 11.525870 12.374271 8.027286 9.185974 20 C 3.984497 7.575435 9.555078 4.800186 6.068949 21 C 4.696625 8.645703 10.900885 6.118345 7.059416 22 C 6.071652 9.877669 11.715111 7.006954 7.970220 23 C 6.755329 10.156837 11.316825 6.807275 8.011810 24 C 6.293539 9.271091 10.029348 5.656163 7.156336 25 C 4.977573 7.949322 9.075317 4.518671 6.132633 26 C 5.240887 2.369222 3.620487 2.355820 2.961566 27 C 6.417434 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584158 29 C 7.801992 3.615414 2.349650 4.947077 5.053614 30 C 6.869147 2.344334 3.607736 4.795158 4.628918 31 C 5.549273 1.353449 4.062862 3.679165 3.618174 32 H 8.066253 6.860402 6.598602 4.739454 3.123442 33 H 6.731419 3.329332 4.889032 4.256102 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209974 35 H 2.834520 2.249451 6.202281 3.358482 4.122524 36 H 2.452788 7.156280 10.634272 6.078243 6.865017 37 H 4.417687 8.637362 11.406975 6.613933 7.305844 38 H 6.771034 10.732351 12.757203 8.027449 8.819026 39 H 7.120635 9.728973 9.893068 5.845973 7.486388 40 H 4.918575 7.346037 8.077794 3.670185 5.633847 41 H 6.582426 4.511668 2.585862 2.263387 3.717828 42 H 8.834451 4.505964 2.589252 5.990066 6.015974 43 H 7.292116 2.556656 4.508675 5.761253 5.358820 44 H 4.094466 2.295685 6.139036 3.359589 2.079093 45 H 3.531359 3.836743 6.740424 2.705680 2.048230 46 H 4.207425 4.672385 5.544385 2.582667 5.136412 47 H 3.481121 4.401140 6.593582 3.918719 5.940850 48 H 4.619306 3.528044 4.881535 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481085 6.442493 0.000000 9 N 9.225328 11.340960 7.628540 0.000000 10 C 1.319571 1.359510 5.769033 10.034298 0.000000 11 C 2.201634 1.320710 5.661414 11.375725 2.088905 12 C 2.435627 3.602625 3.348294 10.005546 3.475080 13 C 3.281249 4.363717 2.969709 10.016205 4.256170 14 C 4.615486 5.856806 2.477408 10.048806 5.712248 15 C 5.708834 6.853226 3.164373 10.350668 6.722712 16 C 4.748356 6.427501 1.301726 8.885641 6.007481 17 C 6.098396 8.074295 2.308077 7.753211 7.415478 18 C 5.303488 7.402567 1.381215 6.860018 6.611400 19 C 8.299004 10.466063 6.487999 1.157935 9.189762 20 C 5.692454 7.917698 2.466479 5.385868 6.926911 21 C 6.610036 8.854444 3.731794 4.830899 7.808945 22 C 7.331622 9.585859 4.877075 3.508269 8.429527 23 C 7.242183 9.464732 5.082446 2.596090 8.247766 24 C 6.414578 8.593460 4.250726 3.508515 7.415232 25 C 5.583778 7.777421 2.869307 4.832063 6.710156 26 C 3.967572 4.256072 4.434070 11.371721 4.565308 27 C 4.310253 4.309776 5.216405 11.584449 4.639166 28 C 5.374041 4.839001 6.564867 12.913090 5.452557 29 C 6.066446 5.297362 7.223491 13.976976 6.131323 30 C 5.828422 5.249847 6.683813 13.809035 6.074922 31 C 4.846276 4.746957 5.348138 12.568733 5.339795 32 H 2.099642 2.152052 6.401900 9.771658 1.080743 33 H 3.229944 2.150831 6.134027 12.303702 3.150048 34 H 3.215919 4.977440 1.977853 8.181077 4.339057 35 H 5.108564 6.101114 3.321217 10.943590 6.142777 36 H 6.974758 8.973173 3.350915 7.706358 8.280852 37 H 6.980417 9.174057 4.069002 5.637113 8.203900 38 H 8.165892 10.403386 5.836394 3.487675 9.236096 39 H 6.666045 8.739864 4.893265 3.488172 7.545971 40 H 5.160533 7.247176 2.520735 5.647836 6.257405 41 H 4.110023 4.392337 4.984848 10.808164 4.448936 42 H 7.002919 6.004023 8.298575 14.987226 6.939093 43 H 6.625213 5.927488 7.431457 14.701557 6.848171 44 H 3.264342 3.970944 4.034984 10.905901 4.128838 45 H 2.521813 4.196690 2.733845 9.136852 3.756419 46 H 5.583592 6.872003 2.968310 9.612876 6.585092 47 H 6.623974 7.853690 3.464488 10.531325 7.699993 48 H 6.029562 6.830818 4.169379 11.308690 6.893026 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339845 1.550134 0.000000 14 C 4.754951 2.547338 1.559958 0.000000 15 C 5.827348 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956867 2.518775 1.506667 2.483359 17 C 7.216329 4.762557 4.810559 3.914175 4.677907 18 C 6.681236 4.355769 4.268530 3.669722 4.344234 19 C 10.415505 8.933351 8.936729 8.922449 9.254772 20 C 7.408755 5.334211 5.287056 4.936520 5.475381 21 C 8.397905 6.367198 6.524130 6.143334 6.765163 22 C 9.284929 7.447079 7.593974 7.342799 7.879500 23 C 9.286150 7.636792 7.628241 7.536891 7.918281 24 C 8.403509 6.804575 6.607661 6.599924 6.859349 25 C 7.418955 5.607433 5.350685 5.237018 5.548710 26 C 3.205147 2.506589 1.523980 2.531172 3.006434 27 C 3.593389 3.568863 2.536984 3.623737 3.675330 28 C 4.221557 4.698876 3.806982 4.768851 4.683664 29 C 4.521241 5.054503 4.348131 5.121316 5.137271 30 C 4.213667 4.367950 3.843130 4.414485 4.679720 31 C 3.557988 3.090514 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181543 6.618921 7.568532 33 H 1.081515 2.856765 3.538048 4.810389 5.840145 34 H 4.350134 2.645668 1.931016 2.509190 3.071335 35 H 4.876531 2.762283 2.165304 1.092975 2.159884 36 H 8.138762 5.719091 5.868508 4.950108 5.679097 37 H 8.633212 6.514466 6.807186 6.304193 7.042454 38 H 10.123817 8.306779 8.554077 8.274227 8.860566 39 H 8.658514 7.269051 6.956810 7.080160 7.202014 40 H 6.865644 5.126978 4.638774 4.612709 4.771577 41 H 3.907247 3.820872 2.739721 3.875048 3.818975 42 H 5.344879 6.099529 5.431069 6.173095 6.106331 43 H 4.866538 5.044454 4.688200 5.085142 5.396911 44 H 2.735786 1.091203 2.188983 2.810383 4.234231 45 H 3.311972 1.091438 2.178579 2.765563 4.189096 46 H 6.001810 4.198310 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092012 48 H 5.788121 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585222 10.595949 7.417493 28 C 6.136732 8.537698 7.935275 11.943188 8.798843 29 C 6.574811 8.974352 8.560526 12.967555 9.573613 30 C 5.854530 8.179449 7.946959 12.750072 9.092422 31 C 4.506643 6.814088 6.585689 11.490379 7.752083 32 H 6.803355 8.041436 7.146034 9.020406 7.254948 33 H 5.688016 7.593431 7.199363 11.312035 8.078413 34 H 2.488813 4.244438 3.228609 7.126990 3.829417 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649394 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597540 2.150717 41 H 4.924846 7.180330 6.336997 9.863354 6.983876 42 H 7.639941 10.041094 9.638631 13.992611 10.647016 43 H 6.488368 8.720213 8.631103 13.624532 9.850645 44 H 3.342801 5.069541 4.941386 9.816860 6.063080 45 H 2.571805 3.923443 3.505987 8.053136 4.429670 46 H 2.756896 4.791139 4.174001 8.553705 5.068465 47 H 2.695052 4.494725 4.395786 9.426824 5.581143 48 H 3.437681 5.711743 5.399111 10.229154 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038164 9.086516 9.048286 7.955102 6.740173 27 C 8.738882 9.656884 9.422247 8.215527 7.123200 28 C 10.120794 11.042764 10.790442 9.565366 8.493529 29 C 10.854719 11.875767 11.752166 10.585381 9.433403 30 C 10.305485 11.423932 11.461634 10.390998 9.153361 31 C 8.942554 10.082162 10.175553 9.153889 7.886943 32 H 8.055155 8.510807 8.220246 7.432506 6.915445 33 H 9.090216 10.064960 10.129841 9.235382 8.168679 34 H 5.154732 6.041343 5.872642 4.756457 3.573445 35 H 6.798245 8.069777 8.394588 7.545731 6.169670 36 H 2.924831 4.245391 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129834 8.761530 7.499738 6.508671 42 H 11.934011 12.945456 12.795728 11.609565 10.477821 43 H 11.013549 12.184052 12.307448 11.285931 10.016272 44 H 7.009725 8.170512 8.489854 7.732956 6.498077 45 H 5.365029 6.456334 6.741780 6.029309 4.846828 46 H 6.425254 7.410915 7.280193 6.125141 4.893756 47 H 6.780480 7.934146 8.075840 7.110702 5.798452 48 H 7.825595 8.926427 8.915803 7.805237 6.523424 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532918 5.462872 6.244166 7.014346 7.069394 33 H 3.045298 3.540270 3.908293 3.884786 3.429502 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022249 4.969786 5.021802 4.066061 36 H 7.287357 8.326457 9.605252 10.008534 9.167160 37 H 8.326597 9.166119 10.530104 11.147950 10.474996 38 H 10.060472 10.675855 12.061974 12.863591 12.365146 39 H 8.191643 8.269825 9.571512 10.685945 10.631854 40 H 5.930650 6.197866 7.548655 8.540457 8.353491 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746693 3.990774 4.917904 4.969566 4.035300 45 H 3.457257 4.471175 5.688346 6.113847 5.417633 46 H 3.347400 3.694104 4.800145 5.516440 5.289834 47 H 4.007579 4.730945 5.656620 5.990078 5.435395 48 H 2.667839 3.178188 3.938663 4.280924 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375620 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967835 4.926381 0.000000 35 H 2.796748 7.125197 4.719851 3.514823 0.000000 36 H 7.805883 8.862644 8.517767 5.285144 5.201969 37 H 9.093483 8.520125 9.255188 5.683775 6.805545 38 H 11.009758 9.279419 10.905220 7.065399 8.938873 39 H 9.467427 7.467838 9.521403 5.037082 8.088458 40 H 7.143373 6.521175 7.581836 2.782673 5.628295 41 H 3.371846 5.124612 4.129573 3.185816 4.516366 42 H 3.388286 7.772646 4.646800 6.937084 6.028550 43 H 2.134558 7.862587 3.941950 6.556737 4.534207 44 H 2.799895 5.165124 2.693932 3.631326 2.579783 45 H 4.099206 4.604738 3.798462 2.526322 3.094650 46 H 4.288397 7.320201 6.177653 2.623575 3.062939 47 H 4.442000 8.546109 6.759287 3.893375 2.514761 48 H 3.111586 7.776562 5.647264 3.725136 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866408 10.171784 7.449316 5.535817 42 H 11.070746 12.231034 13.937626 11.671115 9.565546 43 H 9.656042 11.097365 13.092056 11.581034 9.260698 44 H 5.955536 7.009243 8.973130 8.261347 6.070373 45 H 4.829136 5.474916 7.277792 6.601025 4.538362 46 H 5.804347 6.860890 8.438113 6.353272 4.009166 47 H 5.388512 6.968760 8.867405 7.527474 5.133031 48 H 6.710709 8.105399 9.918123 8.070726 5.680605 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485115 5.966887 4.506969 0.000000 45 H 4.552393 7.169273 6.066828 1.778052 0.000000 46 H 3.522590 6.479426 6.126631 4.755402 4.377772 47 H 4.895915 6.910537 6.020040 4.915166 4.848638 48 H 3.518303 5.183451 4.621833 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901964931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000001 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000002969 -0.000001278 2 9 -0.000000916 -0.000001331 -0.000000287 3 9 0.000001093 0.000002841 0.000000830 4 8 0.000000434 0.000000752 0.000000252 5 7 -0.000001660 0.000000695 0.000000885 6 7 -0.000002360 0.000001559 0.000001146 7 7 -0.000002647 0.000002203 0.000001497 8 7 0.000000529 -0.000000774 -0.000000520 9 7 0.000001332 0.000001273 0.000000192 10 6 -0.000002691 0.000002161 0.000001736 11 6 -0.000002658 0.000001036 0.000001318 12 6 -0.000001512 -0.000000285 0.000000344 13 6 -0.000000136 0.000000182 -0.000000081 14 6 0.000000453 -0.000001190 -0.000000590 15 6 0.000001858 -0.000000812 -0.000000855 16 6 0.000000565 -0.000001551 -0.000000741 17 6 0.000000101 -0.000002636 -0.000001107 18 6 0.000000518 -0.000001519 -0.000000757 19 6 0.000001010 0.000000831 -0.000000117 20 6 0.000000664 -0.000000931 -0.000000603 21 6 0.000000155 -0.000001486 -0.000000615 22 6 0.000000471 -0.000000953 -0.000000457 23 6 0.000001002 0.000000210 -0.000000202 24 6 0.000001430 0.000000742 0.000000101 25 6 0.000001164 0.000000264 -0.000000258 26 6 -0.000000052 0.000000398 0.000000169 27 6 0.000000457 0.000001484 0.000000459 28 6 0.000000473 0.000001794 0.000000749 29 6 0.000000056 0.000001194 0.000000391 30 6 -0.000000443 0.000000105 0.000000163 31 6 -0.000000473 -0.000000355 0.000000145 32 1 -0.000002775 0.000002966 0.000001976 33 1 -0.000002566 0.000000783 0.000000963 34 1 0.000000532 0.000000584 0.000000083 35 1 0.000000124 -0.000001743 -0.000000750 36 1 0.000000029 -0.000003288 -0.000001348 37 1 -0.000000289 -0.000002296 -0.000000860 38 1 0.000000037 -0.000001309 -0.000000562 39 1 0.000001834 0.000001634 0.000000139 40 1 0.000001532 0.000000609 -0.000000187 41 1 0.000000855 0.000002003 0.000000569 42 1 0.000000102 0.000001486 0.000000574 43 1 -0.000000812 -0.000000456 0.000000022 44 1 -0.000001820 -0.000000912 0.000000160 45 1 -0.000001443 -0.000000520 0.000000115 46 1 0.000002229 -0.000000209 -0.000000718 47 1 0.000002257 -0.000001643 -0.000001314 48 1 0.000001919 -0.000000619 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000110 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= -3.64D-12 DEPred=-4.18D-11 R= 8.70D-02 Trust test= 8.70D-02 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.03997572D-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: 0.41149 0.58851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 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D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.814850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947833 6.665235 2 9 0 -2.011078 10.803298 2.889623 3 9 0 2.350926 9.528669 -0.056996 4 8 0 1.107015 8.410696 4.442772 5 7 0 1.134000 11.171126 5.057312 6 7 0 2.183004 10.901969 5.860172 7 7 0 2.700887 12.556647 4.412157 8 7 0 -0.483138 7.355959 6.490746 9 7 0 3.712755 4.224466 12.038976 10 6 0 3.095352 11.756944 5.438383 11 6 0 1.461336 12.153720 4.198996 12 6 0 -0.086771 10.393096 5.138055 13 6 0 -0.044950 9.172882 4.182942 14 6 0 -1.330284 8.308147 4.366308 15 6 0 -1.303741 7.079566 3.447148 16 6 0 -1.463340 7.861029 5.798938 17 6 0 -2.194670 7.256142 8.036033 18 6 0 -0.876021 7.013162 7.769765 19 6 0 2.938081 4.697822 11.320207 20 6 0 0.107443 6.424295 8.696813 21 6 0 -0.143034 6.371671 10.074293 22 6 0 0.779567 5.803362 10.938318 23 6 0 1.975739 5.285389 10.427486 24 6 0 2.242391 5.340024 9.055147 25 6 0 1.310147 5.907424 8.199189 26 6 0 0.061345 9.664368 2.744312 27 6 0 1.175569 9.352819 1.966132 28 6 0 1.266260 9.841954 0.672076 29 6 0 0.287214 10.640510 0.103483 30 6 0 -0.829290 10.957350 0.870824 31 6 0 -0.919821 10.467439 2.162861 32 1 0 4.075969 11.809887 5.889596 33 1 0 0.773197 12.537901 3.458358 34 1 0 0.973109 7.974693 5.303979 35 1 0 -2.195469 8.928516 4.118939 36 1 0 -2.751172 7.051732 8.938622 37 1 0 -1.057142 6.792123 10.479408 38 1 0 0.584326 5.765758 12.003940 39 1 0 3.171364 4.937305 8.667611 40 1 0 1.505788 5.947213 7.133929 41 1 0 1.965749 8.735895 2.374018 42 1 0 0.400654 11.001984 -0.911401 43 1 0 -1.628454 11.578203 0.483461 44 1 0 -0.935161 11.038185 4.903924 45 1 0 -0.171128 10.053147 6.171765 46 1 0 -0.415900 6.478991 3.655736 47 1 0 -2.191686 6.465509 3.611395 48 1 0 -1.283275 7.386191 2.398974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226029 4.800531 0.000000 5 N 5.455329 3.837407 5.507696 2.828137 0.000000 6 N 5.988039 5.140449 6.076761 3.061570 1.348124 7 N 7.641818 5.253090 5.409663 4.441877 2.188842 8 N 2.555499 5.214100 7.458251 2.799152 4.384674 9 N 9.343796 12.639381 13.277865 9.056308 10.180850 10 C 7.260742 5.786298 5.976502 4.017723 2.082138 11 C 6.583825 3.949146 5.078950 3.767651 1.345119 12 C 4.072395 2.987754 5.803289 2.416289 1.449873 13 C 4.022146 2.862969 4.883020 1.405511 2.479401 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723329 3.831102 5.624387 2.928296 5.027531 16 C 1.734084 4.173856 7.184818 2.957709 4.272344 17 C 1.716941 6.253124 9.556356 5.014543 5.939690 18 C 2.539520 6.282457 8.831712 4.117573 5.355955 19 C 8.188671 11.525874 12.374271 8.027288 9.185980 20 C 3.984498 7.575438 9.555079 4.800187 6.068953 21 C 4.696625 8.645715 10.900894 6.118355 7.059439 22 C 6.071652 9.877680 11.715119 7.006963 7.970242 23 C 6.755330 10.156840 11.316826 6.807277 8.011816 24 C 6.293540 9.271086 10.029341 5.656157 7.156323 25 C 4.977574 7.949315 9.075309 4.518662 6.132616 26 C 5.240889 2.369221 3.620487 2.355820 2.961566 27 C 6.417435 3.620973 2.346366 2.650668 3.586553 28 C 7.575781 4.072179 1.343947 4.036336 4.584156 29 C 7.801994 3.615414 2.349650 4.947077 5.053614 30 C 6.869148 2.344334 3.607736 4.795158 4.628919 31 C 5.549275 1.353449 4.062862 3.679165 3.618177 32 H 8.066253 6.860408 6.598613 4.739460 3.123442 33 H 6.731426 3.329338 4.889011 4.256093 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209971 35 H 2.834519 2.249450 6.202284 3.358482 4.122524 36 H 2.452788 7.156283 10.634273 6.078244 6.865023 37 H 4.417686 8.637381 11.406990 6.613949 7.305881 38 H 6.771033 10.732367 12.757216 8.027463 8.819058 39 H 7.120636 9.728963 9.893053 5.845960 7.486363 40 H 4.918577 7.346022 8.077778 3.670163 5.633811 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834453 4.505964 2.589252 5.990066 6.015973 43 H 7.292118 2.556657 4.508675 5.761253 5.358822 44 H 4.094473 2.295687 6.139034 3.359589 2.079094 45 H 3.531363 3.836744 6.740423 2.705680 2.048229 46 H 4.207422 4.672382 5.544388 2.582669 5.136413 47 H 3.481117 4.401135 6.593585 3.918720 5.940850 48 H 4.619304 3.528038 4.881539 3.307599 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481085 6.442492 0.000000 9 N 9.225335 11.340965 7.628540 0.000000 10 C 1.319571 1.359510 5.769032 10.034303 0.000000 11 C 2.201634 1.320710 5.661414 11.375731 2.088905 12 C 2.435627 3.602626 3.348296 10.005554 3.475080 13 C 3.281253 4.363717 2.969710 10.016209 4.256173 14 C 4.615488 5.856807 2.477409 10.048807 5.712250 15 C 5.708838 6.853226 3.164375 10.350668 6.722716 16 C 4.748356 6.427501 1.301726 8.885642 6.007481 17 C 6.098397 8.074299 2.308076 7.753211 7.415479 18 C 5.303489 7.402569 1.381215 6.860019 6.611400 19 C 8.299010 10.466067 6.487999 1.157935 9.189766 20 C 5.692456 7.917700 2.466479 5.385868 6.926913 21 C 6.610058 8.854468 3.731796 4.830898 7.808968 22 C 7.331644 9.585881 4.877077 3.508269 8.429549 23 C 7.242188 9.464736 5.082446 2.596090 8.247770 24 C 6.414563 8.593441 4.250724 3.508515 7.415213 25 C 5.583759 7.777400 2.869304 4.832063 6.710134 26 C 3.967578 4.256074 4.434071 11.371725 4.565314 27 C 4.310260 4.309774 5.216406 11.584451 4.639172 28 C 5.374048 4.839000 6.564868 12.913091 5.452563 29 C 6.066452 5.297364 7.223492 13.976979 6.131331 30 C 5.828429 5.249852 6.683814 13.809038 6.074930 31 C 4.846282 4.746962 5.348139 12.568736 5.339802 32 H 2.099642 2.152052 6.401899 9.771663 1.080743 33 H 3.229944 2.150831 6.134026 12.303707 3.150047 34 H 3.215920 4.977436 1.977854 8.181079 4.339055 35 H 5.108565 6.101116 3.321217 10.943591 6.142778 36 H 6.974760 8.973178 3.350915 7.706359 8.280854 37 H 6.980453 9.174097 4.069007 5.637112 8.203938 38 H 8.165924 10.403421 5.836397 3.487674 9.236130 39 H 6.666017 8.739829 4.893262 3.488173 7.545937 40 H 5.160493 7.247132 2.520729 5.647836 6.257361 41 H 4.110029 4.392332 4.984849 10.808165 4.448940 42 H 7.002926 6.004025 8.298576 14.987229 6.939100 43 H 6.625219 5.927495 7.431458 14.701561 6.848179 44 H 3.264341 3.970946 4.034987 10.905909 4.128838 45 H 2.521810 4.196689 2.733848 9.136861 3.756416 46 H 5.583599 6.872004 2.968312 9.612876 6.585098 47 H 6.623978 7.853691 3.464491 10.531325 7.699996 48 H 6.029567 6.830818 4.169380 11.308690 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339843 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534591 0.000000 16 C 5.435139 2.956869 2.518775 1.506668 2.483359 17 C 7.216335 4.762562 4.810561 3.914174 4.677905 18 C 6.681239 4.355774 4.268532 3.669722 4.344234 19 C 10.415510 8.933358 8.936733 8.922450 9.254772 20 C 7.408758 5.334216 5.287059 4.936521 5.475381 21 C 8.397929 6.367219 6.524141 6.143338 6.765161 22 C 9.284951 7.447097 7.593985 7.342802 7.879498 23 C 9.286155 7.636799 7.628244 7.536892 7.918281 24 C 8.403493 6.804568 6.607655 6.599922 6.859352 25 C 7.418937 5.607422 5.350677 5.237015 5.548713 26 C 3.205144 2.506589 1.523980 2.531173 3.006434 27 C 3.593381 3.568862 2.536984 3.623738 3.675332 28 C 4.221549 4.698874 3.806982 4.768852 4.683665 29 C 4.521237 5.054502 4.348131 5.121317 5.137271 30 C 4.213668 4.367950 3.843130 4.414485 4.679718 31 C 3.557990 3.090515 2.553822 3.112266 3.643416 32 H 3.132516 4.460999 5.181548 6.618924 7.568538 33 H 1.081515 2.856766 3.538042 4.810386 5.840139 34 H 4.350128 2.645666 1.931016 2.509190 3.071338 35 H 4.876532 2.762282 2.165304 1.092975 2.159884 36 H 8.138769 5.719096 5.868510 4.950107 5.679095 37 H 8.633252 6.514498 6.807204 6.304199 7.042451 38 H 10.123851 8.306805 8.554092 8.274231 8.860563 39 H 8.658485 7.269035 6.956798 7.080157 7.202019 40 H 6.865605 5.126952 4.638755 4.612704 4.771585 41 H 3.907237 3.820871 2.739721 3.875050 3.818979 42 H 5.344875 6.099528 5.431069 6.173096 6.106331 43 H 4.866541 5.044454 4.688199 5.085142 5.396908 44 H 2.735789 1.091203 2.188983 2.810384 4.234231 45 H 3.311972 1.091438 2.178579 2.765564 4.189097 46 H 6.001807 4.198311 2.769945 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024236 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539928 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861015 6.236302 5.758709 10.319311 6.777350 27 C 4.886684 7.252466 6.585223 10.595951 7.417494 28 C 6.136733 8.537700 7.935277 11.943190 8.798844 29 C 6.574812 8.974354 8.560528 12.967557 9.573615 30 C 5.854531 8.179451 7.946961 12.750075 9.092424 31 C 4.506644 6.814090 6.585691 11.490383 7.752085 32 H 6.803355 8.041436 7.146034 9.020410 7.254948 33 H 5.688017 7.593439 7.199367 11.312040 8.078417 34 H 2.488813 4.244439 3.228610 7.126992 3.829418 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818128 2.734843 2.724671 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185300 5.879645 4.636446 2.673582 3.405819 40 H 3.776323 4.027465 2.685804 4.597539 2.150717 41 H 4.924847 7.180332 6.336998 9.863355 6.983877 42 H 7.639942 10.041096 9.638632 13.992614 10.647018 43 H 6.488369 8.720215 8.631105 13.624535 9.850648 44 H 3.342804 5.069548 4.941391 9.816868 6.063086 45 H 2.571807 3.923449 3.505993 8.053145 4.429677 46 H 2.756896 4.791136 4.174001 8.553705 5.068465 47 H 2.695053 4.494723 4.395786 9.426824 5.581144 48 H 3.437681 5.711741 5.399111 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038174 9.086526 9.048289 7.955096 6.740165 27 C 8.738892 9.656893 9.422248 8.215520 7.123192 28 C 10.120803 11.042773 10.790443 9.565359 8.493521 29 C 10.854729 11.875776 11.752169 10.585375 9.433396 30 C 10.305496 11.423943 11.461637 10.390993 9.153354 31 C 8.942565 10.082172 10.175556 9.153884 7.886936 32 H 8.055176 8.510829 8.220248 7.432486 6.915422 33 H 9.090240 10.064982 10.129846 9.235367 8.168661 34 H 5.154741 6.041351 5.872644 4.756451 3.573436 35 H 6.798249 8.069781 8.394589 7.545729 6.169667 36 H 2.924827 4.245389 5.261214 5.280074 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326509 9.129842 8.761531 7.499731 6.508662 42 H 11.934021 12.945466 12.795730 11.609559 10.477813 43 H 11.013560 12.184063 12.307451 11.285926 10.016266 44 H 7.009746 8.170531 8.489861 7.732951 6.498069 45 H 5.365052 6.456355 6.741788 6.029302 4.846818 46 H 6.425251 7.410912 7.280193 6.125144 4.893761 47 H 6.780474 7.934140 8.075841 7.110709 5.798461 48 H 7.825594 8.926425 8.915803 7.805239 6.523426 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532926 5.462881 6.244176 7.014357 7.069403 33 H 3.045289 3.540253 3.908275 3.884772 3.429496 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066062 36 H 7.287359 8.326459 9.605253 10.008536 9.167162 37 H 8.326615 9.166135 10.530120 11.147968 10.475014 38 H 10.060486 10.675868 12.061988 12.863606 12.365162 39 H 8.191631 8.269811 9.571498 10.685932 10.631842 40 H 5.930632 6.197848 7.548637 8.540441 8.353476 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746692 3.990772 4.917902 4.969565 4.035299 45 H 3.457257 4.471174 5.688345 6.113846 5.417632 46 H 3.347400 3.694106 4.800147 5.516440 5.289833 47 H 4.007578 4.730947 5.656622 5.990077 5.435393 48 H 2.667837 3.178190 3.938665 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375629 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967836 4.926372 0.000000 35 H 2.796749 7.125199 4.719852 3.514823 0.000000 36 H 7.805885 8.862643 8.517777 5.285145 5.201968 37 H 9.093501 8.520162 9.255228 5.683789 6.805552 38 H 11.009773 9.279454 10.905254 7.065411 8.938878 39 H 9.467415 7.467801 9.521375 5.037070 8.088453 40 H 7.143357 6.521130 7.581799 2.782650 5.628289 41 H 3.371846 5.124621 4.129555 3.185817 4.516368 42 H 3.388286 7.772657 4.646786 6.937084 6.028552 43 H 2.134558 7.862596 3.941949 6.556737 4.534208 44 H 2.799895 5.165123 2.693937 3.631325 2.579783 45 H 4.099206 4.604735 3.798464 2.526321 3.094648 46 H 4.288396 7.320209 6.177645 2.623580 3.062939 47 H 4.441997 8.546114 6.759282 3.893379 2.514760 48 H 3.111582 7.776569 5.647255 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304594 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294496 4.960164 4.302347 0.000000 40 H 4.753796 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866423 10.171796 7.449302 5.535798 42 H 11.070748 12.231052 13.937641 11.671102 9.565530 43 H 9.656044 11.097383 13.092072 11.581023 9.260683 44 H 5.955543 7.009276 8.973158 8.261333 6.070350 45 H 4.829143 5.474951 7.277821 6.601010 4.538336 46 H 5.804344 6.860885 8.438108 6.353278 4.009176 47 H 5.388509 6.968749 8.867395 7.527485 5.133048 48 H 6.710706 8.105397 9.918120 8.070729 5.680610 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966885 4.506969 0.000000 45 H 4.552392 7.169272 6.066828 1.778052 0.000000 46 H 3.522594 6.479427 6.126629 4.755403 4.377774 47 H 4.895919 6.910537 6.020037 4.915166 4.848639 48 H 3.518307 5.183451 4.621829 4.442186 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899210397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000018 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000002950 -0.000001231 2 9 -0.000001005 -0.000001319 -0.000000249 3 9 0.000000986 0.000002863 0.000000917 4 8 0.000000417 0.000000881 0.000000220 5 7 -0.000002168 0.000000671 0.000000863 6 7 -0.000002022 0.000001506 0.000001176 7 7 -0.000002886 0.000002079 0.000001741 8 7 0.000000625 -0.000000886 -0.000000544 9 7 0.000001318 0.000001253 0.000000181 10 6 -0.000002526 0.000002233 0.000001615 11 6 -0.000002472 0.000001223 0.000001152 12 6 -0.000001355 -0.000000243 0.000000220 13 6 -0.000000092 -0.000000084 0.000000044 14 6 0.000000519 -0.000001084 -0.000000593 15 6 0.000001853 -0.000000881 -0.000000877 16 6 0.000000411 -0.000001471 -0.000000780 17 6 0.000000206 -0.000002634 -0.000001145 18 6 0.000000455 -0.000001504 -0.000000694 19 6 0.000001114 0.000000785 -0.000000022 20 6 0.000000596 -0.000000919 -0.000000519 21 6 0.000000230 -0.000001405 -0.000000689 22 6 0.000000355 -0.000000853 -0.000000459 23 6 0.000000983 0.000000208 -0.000000156 24 6 0.000001379 0.000000733 -0.000000130 25 6 0.000001174 0.000000151 -0.000000242 26 6 -0.000000021 0.000000369 0.000000201 27 6 0.000000472 0.000001459 0.000000485 28 6 0.000000576 0.000001827 0.000000548 29 6 0.000000049 0.000001150 0.000000497 30 6 -0.000000453 0.000000092 0.000000137 31 6 -0.000000447 -0.000000250 0.000000030 32 1 -0.000002816 0.000002909 0.000001975 33 1 -0.000002608 0.000000806 0.000001039 34 1 0.000000486 0.000000530 0.000000076 35 1 0.000000119 -0.000001736 -0.000000749 36 1 0.000000033 -0.000003269 -0.000001346 37 1 -0.000000260 -0.000002229 -0.000000846 38 1 0.000000063 -0.000001240 -0.000000534 39 1 0.000001822 0.000001559 0.000000138 40 1 0.000001519 0.000000559 -0.000000194 41 1 0.000000857 0.000002000 0.000000594 42 1 0.000000118 0.000001483 0.000000570 43 1 -0.000000813 -0.000000469 0.000000037 44 1 -0.000001829 -0.000000870 0.000000139 45 1 -0.000001494 -0.000000604 0.000000185 46 1 0.000002251 -0.000000198 -0.000000707 47 1 0.000002280 -0.000001622 -0.000001286 48 1 0.000001925 -0.000000608 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000028 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= 3.05D-11 DEPred=-3.81D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.72907772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89063 0.10937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -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 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.172205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947819 6.665229 2 9 0 -2.011080 10.803300 2.889622 3 9 0 2.350924 9.528670 -0.056995 4 8 0 1.107011 8.410698 4.442772 5 7 0 1.133999 11.171120 5.057321 6 7 0 2.182993 10.901960 5.860192 7 7 0 2.700900 12.556627 4.412173 8 7 0 -0.483140 7.355958 6.490742 9 7 0 3.712767 4.224490 12.038975 10 6 0 3.095352 11.756927 5.438407 11 6 0 1.461348 12.153708 4.199003 12 6 0 -0.086776 10.393097 5.138056 13 6 0 -0.044954 9.172882 4.182941 14 6 0 -1.330287 8.308147 4.366305 15 6 0 -1.303743 7.079568 3.447142 16 6 0 -1.463343 7.861026 5.798934 17 6 0 -2.194673 7.256130 8.036027 18 6 0 -0.876022 7.013158 7.769760 19 6 0 2.938090 4.697840 11.320206 20 6 0 0.107443 6.424295 8.696809 21 6 0 -0.143026 6.371687 10.074290 22 6 0 0.779577 5.803384 10.938317 23 6 0 1.975745 5.285400 10.427483 24 6 0 2.242389 5.340020 9.055142 25 6 0 1.310143 5.907414 8.199184 26 6 0 0.061342 9.664371 2.744312 27 6 0 1.175567 9.352820 1.966132 28 6 0 1.266259 9.841956 0.672077 29 6 0 0.287213 10.640513 0.103484 30 6 0 -0.829292 10.957354 0.870824 31 6 0 -0.919823 10.467442 2.162861 32 1 0 4.075965 11.809865 5.889628 33 1 0 0.773218 12.537890 3.458358 34 1 0 0.973105 7.974693 5.303977 35 1 0 -2.195473 8.928516 4.118937 36 1 0 -2.751175 7.051714 8.938615 37 1 0 -1.057130 6.792148 10.479406 38 1 0 0.584343 5.765793 12.003940 39 1 0 3.171359 4.937294 8.667605 40 1 0 1.505777 5.947192 7.133922 41 1 0 1.965746 8.735896 2.374019 42 1 0 0.400654 11.001987 -0.911400 43 1 0 -1.628455 11.578207 0.483461 44 1 0 -0.935162 11.038189 4.903919 45 1 0 -0.171142 10.053146 6.171764 46 1 0 -0.415899 6.478995 3.655727 47 1 0 -2.191685 6.465507 3.611390 48 1 0 -1.283281 7.386195 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226028 4.800530 0.000000 5 N 5.455331 3.837412 5.507702 2.828132 0.000000 6 N 5.988033 5.140455 6.076778 3.061569 1.348124 7 N 7.641821 5.253102 5.409665 4.441863 2.188842 8 N 2.555499 5.214099 7.458248 2.799149 4.384665 9 N 9.343796 12.639376 13.277855 9.056302 10.180825 10 C 7.260739 5.786307 5.976516 4.017715 2.082139 11 C 6.583832 3.949157 5.078946 3.767638 1.345119 12 C 4.072401 2.987753 5.803290 2.416289 1.449872 13 C 4.022148 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978231 5.882735 2.440653 3.840159 15 C 3.723326 3.831102 5.624383 2.928297 5.027531 16 C 1.734084 4.173858 7.184816 2.957708 4.272341 17 C 1.716941 6.253127 9.556354 5.014541 5.939687 18 C 2.539520 6.282458 8.831709 4.117571 5.355946 19 C 8.188671 11.525869 12.374263 8.027282 9.185958 20 C 3.984497 7.575437 9.555074 4.800184 6.068940 21 C 4.696625 8.645709 10.900884 6.118346 7.059414 22 C 6.071652 9.877673 11.715109 7.006954 7.970214 23 C 6.755330 10.156837 11.316819 6.807272 8.011796 24 C 6.293539 9.271088 10.029338 5.656156 7.156314 25 C 4.977573 7.949319 9.075308 4.518664 6.132612 26 C 5.240891 2.369222 3.620487 2.355819 2.961570 27 C 6.417435 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584162 29 C 7.801996 3.615414 2.349650 4.947076 5.053622 30 C 6.869152 2.344334 3.607736 4.795158 4.628927 31 C 5.549278 1.353449 4.062862 3.679164 3.618183 32 H 8.066246 6.860417 6.598632 4.739453 3.123442 33 H 6.731440 3.329351 4.888995 4.256078 2.134222 34 H 4.164955 4.768175 5.749196 0.974528 3.209965 35 H 2.834520 2.249451 6.202284 3.358482 4.122526 36 H 2.452788 7.156287 10.634271 6.078243 6.865021 37 H 4.417687 8.637371 11.406978 6.613937 7.305850 38 H 6.771034 10.732357 12.757203 8.027451 8.819025 39 H 7.120635 9.728967 9.893053 5.845963 7.486360 40 H 4.918575 7.346030 8.077781 3.670172 5.633819 41 H 6.582426 4.511668 2.585862 2.263387 3.717826 42 H 8.834454 4.505964 2.589252 5.990065 6.015982 43 H 7.292122 2.556657 4.508675 5.761253 5.358831 44 H 4.094487 2.295684 6.139029 3.359589 2.079094 45 H 3.531362 3.836738 6.740426 2.705684 2.048229 46 H 4.207421 4.672380 5.544379 2.582668 5.136408 47 H 3.481112 4.401138 6.593582 3.918719 5.940849 48 H 4.619300 3.528036 4.881538 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442477 0.000000 9 N 9.225301 11.340921 7.628539 0.000000 10 C 1.319571 1.359510 5.769015 10.034257 0.000000 11 C 2.201634 1.320710 5.661404 11.375699 2.088905 12 C 2.435627 3.602626 3.348294 10.005545 3.475080 13 C 3.281254 4.363713 2.969708 10.016203 4.256172 14 C 4.615485 5.856805 2.477409 10.048807 5.712247 15 C 5.708837 6.853221 3.164377 10.350673 6.722712 16 C 4.748348 6.427496 1.301726 8.885641 6.007472 17 C 6.098385 8.074294 2.308076 7.753211 7.415467 18 C 5.303472 7.402555 1.381215 6.860018 6.611381 19 C 8.298978 10.466027 6.487998 1.157935 9.189722 20 C 5.692432 7.917678 2.466479 5.385868 6.926885 21 C 6.610020 8.854433 3.731794 4.830899 7.808925 22 C 7.331604 9.585840 4.877075 3.508269 8.429501 23 C 7.242157 9.464700 5.082446 2.596090 8.247730 24 C 6.414547 8.593417 4.250725 3.508515 7.415188 25 C 5.583748 7.777384 2.869306 4.832063 6.710116 26 C 3.967586 4.256075 4.434068 11.371718 4.565320 27 C 4.310272 4.309772 5.216402 11.584443 4.639180 28 C 5.374063 4.839004 6.564864 12.913083 5.452577 29 C 6.066467 5.297375 7.223490 13.976971 6.131347 30 C 5.828441 5.249865 6.683812 13.809031 6.074945 31 C 4.846291 4.746972 5.348138 12.568730 5.339813 32 H 2.099642 2.152052 6.401879 9.771606 1.080743 33 H 3.229944 2.150831 6.134020 12.303680 3.150048 34 H 3.215914 4.977421 1.977850 8.181073 4.339043 35 H 5.108563 6.101119 3.321217 10.943590 6.142779 36 H 6.974747 8.973175 3.350915 7.706359 8.280842 37 H 6.980408 9.174057 4.069003 5.637113 8.203889 38 H 8.165876 10.403373 5.836394 3.487675 9.236075 39 H 6.666010 8.739810 4.893264 3.488172 7.545919 40 H 5.160498 7.247129 2.520733 5.647836 6.257359 41 H 4.110041 4.392324 4.984845 10.808157 4.448945 42 H 7.002942 6.004038 8.298573 14.987220 6.939119 43 H 6.625231 5.927512 7.431457 14.701554 6.848195 44 H 3.264340 3.970947 4.034991 10.905905 4.128838 45 H 2.521808 4.196690 2.733845 9.136856 3.756416 46 H 5.583595 6.871992 2.968315 9.612883 6.585089 47 H 6.623975 7.853687 3.464491 10.531329 7.699991 48 H 6.029571 6.830817 4.169382 11.308695 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762565 4.810561 3.914174 4.677904 18 C 6.681231 4.355773 4.268530 3.669722 4.344235 19 C 10.415481 8.933350 8.936727 8.922449 9.254777 20 C 7.408743 5.334213 5.287056 4.936520 5.475384 21 C 8.397903 6.367206 6.524133 6.143335 6.765164 22 C 9.284922 7.447084 7.593976 7.342800 7.879502 23 C 9.286130 7.636792 7.628240 7.536891 7.918284 24 C 8.403478 6.804569 6.607656 6.599923 6.859354 25 C 7.418928 5.607427 5.350680 5.237017 5.548715 26 C 3.205143 2.506589 1.523979 2.531172 3.006432 27 C 3.593376 3.568863 2.536984 3.623737 3.675329 28 C 4.221548 4.698875 3.806981 4.768851 4.683662 29 C 4.521242 5.054502 4.348131 5.121316 5.137268 30 C 4.213677 4.367949 3.843129 4.414485 4.679716 31 C 3.557997 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181547 6.618920 7.568533 33 H 1.081515 2.856766 3.538037 4.810387 5.840135 34 H 4.350117 2.645667 1.931016 2.509190 3.071338 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138771 5.719100 5.868511 4.950107 5.679093 37 H 8.633221 6.514479 6.807192 6.304195 7.042454 38 H 10.123815 8.306787 8.554081 8.274228 8.860568 39 H 8.658474 7.269041 6.956802 7.080159 7.202021 40 H 6.865607 5.126966 4.638764 4.612708 4.771585 41 H 3.907227 3.820872 2.739721 3.875049 3.818976 42 H 5.344881 6.099529 5.431068 6.173095 6.106328 43 H 4.866553 5.044453 4.688199 5.085142 5.396906 44 H 2.735791 1.091203 2.188984 2.810388 4.234233 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001797 4.198311 2.769943 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319305 6.777347 27 C 4.886682 7.252464 6.585220 10.595943 7.417490 28 C 6.136732 8.537699 7.935274 11.943182 8.798840 29 C 6.574811 8.974354 8.560526 12.967550 9.573612 30 C 5.854531 8.179453 7.946960 12.750069 9.092422 31 C 4.506645 6.814091 6.585690 11.490377 7.752083 32 H 6.803344 8.041419 7.146010 9.020356 7.254914 33 H 5.688019 7.593445 7.199364 11.312016 8.078407 34 H 2.488811 4.244437 3.228607 7.126986 3.829414 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734846 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027461 2.685804 4.597540 2.150716 41 H 4.924844 7.180329 6.336994 9.863347 6.983872 42 H 7.639941 10.041096 9.638630 13.992606 10.647014 43 H 6.488370 8.720217 8.631105 13.624530 9.850646 44 H 3.342812 5.069560 4.941398 9.816865 6.063090 45 H 2.571804 3.923448 3.505991 8.053141 4.429675 46 H 2.756897 4.791138 4.174004 8.553712 5.068470 47 H 2.695051 4.494719 4.395785 9.426827 5.581145 48 H 3.437680 5.711740 5.399112 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038166 9.086517 9.048283 7.955096 6.740167 27 C 8.738883 9.656884 9.422242 8.215518 7.123192 28 C 10.120794 11.042763 10.790437 9.565357 8.493520 29 C 10.854721 11.875767 11.752163 10.585373 9.433396 30 C 10.305488 11.423934 11.461632 10.390992 9.153356 31 C 8.942558 10.082164 10.175552 9.153884 7.886938 32 H 8.055126 8.510772 8.220200 7.432454 6.915399 33 H 9.090221 10.064959 10.129826 9.235355 8.168655 34 H 5.154732 6.041342 5.872639 4.756451 3.573438 35 H 6.798246 8.069778 8.394587 7.545730 6.169668 36 H 2.924831 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761524 7.499728 6.508662 42 H 11.934013 12.945457 12.795724 11.609558 10.477814 43 H 11.013553 12.184055 12.307446 11.285926 10.016268 44 H 7.009740 8.170525 8.489860 7.732957 6.498078 45 H 5.365039 6.456343 6.741785 6.029308 4.846827 46 H 6.425257 7.410920 7.280200 6.125149 4.893764 47 H 6.780478 7.934145 8.075843 7.110708 5.798458 48 H 7.825597 8.926429 8.915808 7.805243 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462892 6.244194 7.014377 7.069421 33 H 3.045282 3.540239 3.908262 3.884768 3.429500 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022251 4.969789 5.021805 4.066063 36 H 7.287359 8.326458 9.605252 10.008537 9.167164 37 H 8.326603 9.166122 10.530108 11.147956 10.475003 38 H 10.060475 10.675856 12.061975 12.863593 12.365150 39 H 8.191634 8.269813 9.571499 10.685934 10.631845 40 H 5.930640 6.197854 7.548643 8.540446 8.353482 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471177 5.688347 6.113846 5.417631 46 H 3.347395 3.694099 4.800139 5.516433 5.289827 47 H 4.007578 4.730945 5.656620 5.990077 5.435394 48 H 2.667837 3.178190 3.938664 4.280921 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971777 4.165241 0.000000 34 H 4.434365 4.967823 4.926361 0.000000 35 H 2.796750 7.125198 4.719859 3.514823 0.000000 36 H 7.805888 8.862626 8.517786 5.285143 5.201969 37 H 9.093490 8.520105 9.255205 5.683778 6.805546 38 H 11.009762 9.279388 10.905225 7.065400 8.938874 39 H 9.467419 7.467778 9.521365 5.037073 8.088456 40 H 7.143364 6.521124 7.581802 2.782660 5.628293 41 H 3.371846 5.124628 4.129537 3.185816 4.516368 42 H 3.388286 7.772680 4.646783 6.937083 6.028553 43 H 2.134559 7.862615 3.941959 6.556737 4.534209 44 H 2.799890 5.165123 2.693940 3.631328 2.579787 45 H 4.099204 4.604734 3.798466 2.526326 3.094642 46 H 4.288391 7.320200 6.177634 2.623580 3.062939 47 H 4.441999 8.546108 6.759283 3.893377 2.514762 48 H 3.111581 7.776572 5.647252 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298221 4.959740 2.479161 0.000000 41 H 8.257102 8.866411 10.171783 7.449303 5.535804 42 H 11.070748 12.231040 13.937628 11.671103 9.565535 43 H 9.656048 11.097373 13.092061 11.581026 9.260689 44 H 5.955557 7.009265 8.973147 8.261342 6.070367 45 H 4.829143 5.474930 7.277804 6.601021 4.538355 46 H 5.804345 6.860892 8.438116 6.353282 4.009176 47 H 5.388505 6.968755 8.867402 7.527482 5.133041 48 H 6.710705 8.105399 9.918125 8.070733 5.680612 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506963 0.000000 45 H 4.552396 7.169273 6.066825 1.778052 0.000000 46 H 3.522586 6.479419 6.126624 4.755404 4.377774 47 H 4.895916 6.910536 6.020039 4.915170 4.848635 48 H 3.518308 5.183448 4.621826 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904299553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000019 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1638 131. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 -0.000002905 -0.000001237 2 9 -0.000000938 -0.000001337 -0.000000300 3 9 0.000001077 0.000002862 0.000000843 4 8 0.000000502 0.000000791 0.000000268 5 7 -0.000001751 0.000000813 0.000000878 6 7 -0.000002146 0.000001270 0.000001045 7 7 -0.000002881 0.000002264 0.000001685 8 7 0.000000551 -0.000000895 -0.000000557 9 7 0.000001250 0.000001239 0.000000140 10 6 -0.000002674 0.000002247 0.000001662 11 6 -0.000002590 0.000001093 0.000001223 12 6 -0.000001483 -0.000000279 0.000000338 13 6 -0.000000133 0.000000083 -0.000000019 14 6 0.000000518 -0.000001125 -0.000000575 15 6 0.000001796 -0.000000851 -0.000000859 16 6 0.000000388 -0.000001561 -0.000000739 17 6 0.000000087 -0.000002570 -0.000001097 18 6 0.000000496 -0.000001525 -0.000000751 19 6 0.000001252 0.000000751 0.000000089 20 6 0.000000651 -0.000000890 -0.000000545 21 6 0.000000160 -0.000001423 -0.000000607 22 6 0.000000285 -0.000000834 -0.000000426 23 6 0.000000945 0.000000217 -0.000000237 24 6 0.000001396 0.000000736 -0.000000137 25 6 0.000001242 0.000000202 -0.000000298 26 6 -0.000000040 0.000000437 0.000000078 27 6 0.000000485 0.000001471 0.000000452 28 6 0.000000486 0.000001793 0.000000715 29 6 0.000000055 0.000001198 0.000000396 30 6 -0.000000439 0.000000094 0.000000183 31 6 -0.000000489 -0.000000330 0.000000072 32 1 -0.000002771 0.000002931 0.000001973 33 1 -0.000002543 0.000000810 0.000001039 34 1 0.000000497 0.000000579 0.000000102 35 1 0.000000134 -0.000001757 -0.000000744 36 1 0.000000044 -0.000003272 -0.000001340 37 1 -0.000000256 -0.000002275 -0.000000847 38 1 0.000000047 -0.000001297 -0.000000514 39 1 0.000001858 0.000001571 0.000000133 40 1 0.000001538 0.000000575 -0.000000170 41 1 0.000000839 0.000002021 0.000000581 42 1 0.000000111 0.000001481 0.000000572 43 1 -0.000000824 -0.000000465 0.000000028 44 1 -0.000001852 -0.000000948 0.000000186 45 1 -0.000001442 -0.000000521 0.000000149 46 1 0.000002247 -0.000000209 -0.000000711 47 1 0.000002283 -0.000001621 -0.000001318 48 1 0.000001935 -0.000000638 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000038 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= -2.73D-11 DEPred=-5.17D-12 R= 5.28D+00 Trust test= 5.28D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.59434831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 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2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 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-3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 -0.00000 0.00000 -0.00001 -0.00001 -3.07928 D13 0.07109 -0.00000 0.00000 -0.00001 -0.00001 0.07108 D14 -1.57164 0.00000 0.00000 -0.00000 -0.00000 -1.57164 D15 2.57337 0.00000 0.00000 -0.00000 -0.00000 2.57336 D16 0.52076 0.00000 0.00000 -0.00000 -0.00000 0.52075 D17 1.49334 0.00000 0.00000 0.00001 0.00001 1.49335 D18 -0.64484 0.00000 0.00000 0.00001 0.00001 -0.64483 D19 -2.69745 0.00000 0.00000 0.00001 0.00001 -2.69744 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 -0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D30 0.94849 -0.00000 0.00000 0.00000 0.00000 0.94850 D31 3.07546 0.00000 0.00000 0.00000 0.00000 3.07546 D32 -1.09210 -0.00000 0.00000 0.00000 0.00000 -1.09210 D33 3.06904 0.00000 0.00000 0.00001 0.00001 3.06905 D34 -1.08718 0.00000 0.00000 0.00000 0.00000 -1.08717 D35 1.02845 0.00000 0.00000 0.00000 0.00000 1.02845 D36 -1.10900 0.00000 0.00000 0.00001 0.00001 -1.10899 D37 1.01796 0.00000 0.00000 0.00000 0.00000 1.01797 D38 3.13359 0.00000 0.00000 0.00001 0.00001 3.13359 D39 -1.01008 -0.00000 0.00000 0.00000 0.00000 -1.01008 D40 1.11298 -0.00000 0.00000 0.00000 0.00000 1.11298 D41 -3.10543 0.00000 0.00000 0.00000 0.00000 -3.10543 D42 -3.12566 0.00000 0.00000 0.00000 0.00000 -3.12566 D43 -1.00260 0.00000 0.00000 0.00000 0.00000 -1.00260 D44 1.06218 0.00000 0.00000 0.00000 0.00000 1.06218 D45 1.05311 -0.00000 0.00000 0.00000 0.00000 1.05311 D46 -3.10702 -0.00000 0.00000 0.00000 0.00000 -3.10702 D47 -1.04224 0.00000 0.00000 0.00000 0.00000 -1.04224 D48 -0.02073 0.00000 0.00000 -0.00000 -0.00000 -0.02073 D49 -3.13077 -0.00000 0.00000 -0.00000 -0.00000 -3.13078 D50 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 D51 -1.06181 -0.00000 0.00000 -0.00000 -0.00000 -1.06181 D52 -2.12289 -0.00000 0.00000 -0.00000 -0.00000 -2.12290 D53 1.05025 -0.00000 0.00000 -0.00000 -0.00000 1.05024 D54 1.01287 0.00000 0.00000 0.00001 0.00001 1.01287 D55 3.10671 0.00000 0.00000 0.00001 0.00001 3.10672 D56 -1.08303 0.00000 0.00000 0.00000 0.00000 -1.08302 D57 -1.11985 -0.00000 0.00000 0.00000 0.00000 -1.11984 D58 0.97400 -0.00000 0.00000 0.00000 0.00000 0.97401 D59 3.06745 -0.00000 0.00000 0.00000 0.00000 3.06745 D60 3.09463 0.00000 0.00000 0.00000 0.00000 3.09463 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09470 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.35102 0.00000 0.00000 -0.00000 -0.00000 2.35102 D64 -0.81296 0.00000 0.00000 -0.00000 -0.00000 -0.81296 D65 -1.79300 0.00000 0.00000 0.00000 0.00000 -1.79300 D66 1.32620 0.00000 0.00000 -0.00000 -0.00000 1.32620 D67 0.28801 0.00000 0.00000 -0.00000 -0.00000 0.28801 D68 -2.87597 -0.00000 0.00000 -0.00000 -0.00000 -2.87597 D69 -0.01256 -0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D71 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D72 -0.02256 0.00000 0.00000 0.00000 0.00000 -0.02255 D73 2.86169 0.00000 0.00000 0.00004 0.00004 2.86173 D74 -0.28105 0.00000 0.00000 0.00004 0.00004 -0.28101 D75 -0.29455 0.00000 0.00000 0.00004 0.00004 -0.29451 D76 2.84590 0.00000 0.00000 0.00004 0.00004 2.84593 D77 3.12913 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03075 -0.00000 0.00000 0.00000 0.00000 -0.03075 D79 -0.01132 -0.00000 0.00000 0.00000 0.00000 -0.01132 D80 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D81 -3.13256 0.00000 0.00000 0.00000 0.00000 -3.13256 D82 0.00115 0.00000 0.00000 0.00000 0.00000 0.00116 D83 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D84 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 0.00000 -0.00000 -0.00000 -3.11656 D88 0.01583 -0.00000 0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 0.00000 -0.00000 -0.00000 -3.13151 D93 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000021 0.000004 NO Predicted change in Energy=-1.065033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947831 6.665235 2 9 0 -2.011079 10.803299 2.889624 3 9 0 2.350919 9.528666 -0.057002 4 8 0 1.107012 8.410693 4.442769 5 7 0 1.134008 11.171119 5.057310 6 7 0 2.183005 10.901961 5.860177 7 7 0 2.700902 12.556634 4.412161 8 7 0 -0.483139 7.355962 6.490747 9 7 0 3.712758 4.224475 12.038979 10 6 0 3.095359 11.756933 5.438391 11 6 0 1.461351 12.153709 4.198993 12 6 0 -0.086768 10.393096 5.138053 13 6 0 -0.044952 9.172881 4.182940 14 6 0 -1.330287 8.308149 4.366308 15 6 0 -1.303748 7.079568 3.447148 16 6 0 -1.463341 7.861031 5.798938 17 6 0 -2.194671 7.256142 8.036033 18 6 0 -0.876021 7.013164 7.769765 19 6 0 2.938083 4.697829 11.320209 20 6 0 0.107443 6.424298 8.696814 21 6 0 -0.143045 6.371651 10.074291 22 6 0 0.779557 5.803344 10.938316 23 6 0 1.975741 5.285395 10.427487 24 6 0 2.242404 5.340053 9.055152 25 6 0 1.310159 5.907451 8.199193 26 6 0 0.061342 9.664368 2.744310 27 6 0 1.175565 9.352817 1.966128 28 6 0 1.266255 9.841952 0.672072 29 6 0 0.287208 10.640510 0.103481 30 6 0 -0.829294 10.957351 0.870823 31 6 0 -0.919824 10.467440 2.162861 32 1 0 4.075973 11.809873 5.889610 33 1 0 0.773217 12.537890 3.458350 34 1 0 0.973108 7.974693 5.303977 35 1 0 -2.195471 8.928519 4.118941 36 1 0 -2.751173 7.051731 8.938622 37 1 0 -1.057163 6.792083 10.479404 38 1 0 0.584307 5.765722 12.003936 39 1 0 3.171387 4.937353 8.667618 40 1 0 1.505809 5.947257 7.133936 41 1 0 1.965744 8.735892 2.374013 42 1 0 0.400648 11.001983 -0.911403 43 1 0 -1.628458 11.578205 0.483462 44 1 0 -0.935155 11.038189 4.903921 45 1 0 -0.171126 10.053147 6.171763 46 1 0 -0.415909 6.478990 3.655734 47 1 0 -2.191695 6.465513 3.611395 48 1 0 -1.283284 7.386194 2.398974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455333 3.837411 5.507696 2.828134 0.000000 6 N 5.988038 5.140454 6.076771 3.061573 1.348124 7 N 7.641822 5.253100 5.409666 4.441874 2.188842 8 N 2.555499 5.214098 7.458253 2.799152 4.384669 9 N 9.343797 12.639380 13.277869 9.056310 10.180841 10 C 7.260742 5.786306 5.976513 4.017724 2.082138 11 C 6.583831 3.949155 5.078944 3.767646 1.345119 12 C 4.072400 2.987754 5.803288 2.416289 1.449873 13 C 4.022147 2.862968 4.883020 1.405511 2.479400 14 C 2.842660 2.978229 5.882738 2.440653 3.840160 15 C 3.723325 3.831099 5.624388 2.928296 5.027531 16 C 1.734084 4.173855 7.184818 2.957708 4.272343 17 C 1.716941 6.253123 9.556357 5.014543 5.939692 18 C 2.539520 6.282456 8.831714 4.117574 5.355952 19 C 8.188672 11.525873 12.374275 8.027289 9.185972 20 C 3.984498 7.575437 9.555081 4.800188 6.068948 21 C 4.696624 8.645721 10.900903 6.118364 7.059451 22 C 6.071651 9.877684 11.715128 7.006971 7.970250 23 C 6.755331 10.156839 11.316829 6.807278 8.011808 24 C 6.293542 9.271079 10.029337 5.656149 7.156298 25 C 4.977576 7.949307 9.075304 4.518652 6.132590 26 C 5.240890 2.369221 3.620487 2.355820 2.961568 27 C 6.417436 3.620972 2.346366 2.650669 3.586552 28 C 7.575782 4.072179 1.343947 4.036336 4.584156 29 C 7.801995 3.615414 2.349650 4.947077 5.053616 30 C 6.869149 2.344334 3.607736 4.795158 4.628923 31 C 5.549275 1.353449 4.062862 3.679165 3.618180 32 H 8.066252 6.860416 6.598629 4.739463 3.123442 33 H 6.731436 3.329348 4.888995 4.256084 2.134222 34 H 4.164956 4.768174 5.749198 0.974528 3.209965 35 H 2.834518 2.249449 6.202285 3.358482 4.122526 36 H 2.452787 7.156282 10.634274 6.078245 6.865025 37 H 4.417685 8.637393 11.407004 6.613964 7.305907 38 H 6.771032 10.732376 12.757228 8.027474 8.819076 39 H 7.120638 9.728951 9.893043 5.845946 7.486326 40 H 4.918579 7.346007 8.077764 3.670141 5.633768 41 H 6.582428 4.511668 2.585862 2.263388 3.717822 42 H 8.834453 4.505964 2.589252 5.990066 6.015976 43 H 7.292118 2.556657 4.508675 5.761253 5.358827 44 H 4.094482 2.295687 6.139031 3.359589 2.079094 45 H 3.531367 3.836742 6.740423 2.705682 2.048228 46 H 4.207419 4.672380 5.544390 2.582670 5.136412 47 H 3.481113 4.401132 6.593586 3.918721 5.940849 48 H 4.619301 3.528035 4.881540 3.307599 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481077 6.442486 0.000000 9 N 9.225321 11.340947 7.628541 0.000000 10 C 1.319571 1.359510 5.769024 10.034284 0.000000 11 C 2.201634 1.320710 5.661409 11.375718 2.088905 12 C 2.435627 3.602627 3.348294 10.005552 3.475080 13 C 3.281256 4.363719 2.969710 10.016210 4.256176 14 C 4.615488 5.856809 2.477410 10.048810 5.712251 15 C 5.708840 6.853227 3.164378 10.350674 6.722718 16 C 4.748352 6.427500 1.301726 8.885643 6.007478 17 C 6.098393 8.074299 2.308076 7.753212 7.415475 18 C 5.303482 7.402564 1.381215 6.860019 6.611392 19 C 8.298997 10.466050 6.488000 1.157935 9.189748 20 C 5.692445 7.917691 2.466479 5.385869 6.926900 21 C 6.610066 8.854477 3.731799 4.830898 7.808974 22 C 7.331648 9.585886 4.877079 3.508269 8.429551 23 C 7.242175 9.464720 5.082447 2.596090 8.247752 24 C 6.414531 8.593406 4.250723 3.508515 7.415176 25 C 5.583726 7.777366 2.869302 4.832064 6.710097 26 C 3.967584 4.256079 4.434071 11.371726 4.565322 27 C 4.310267 4.309776 5.216406 11.584453 4.639180 28 C 5.374057 4.839005 6.564868 12.913094 5.452575 29 C 6.066461 5.297374 7.223492 13.976981 6.131344 30 C 5.828437 5.249863 6.683813 13.809039 6.074941 31 C 4.846288 4.746971 5.348138 12.568737 5.339811 32 H 2.099642 2.152052 6.401890 9.771639 1.080743 33 H 3.229944 2.150831 6.134023 12.303697 3.150048 34 H 3.215915 4.977428 1.977854 8.181080 4.339050 35 H 5.108565 6.101120 3.321217 10.943592 6.142781 36 H 6.974755 8.973178 3.350915 7.706361 8.280850 37 H 6.980476 9.174123 4.069011 5.637112 8.203961 38 H 8.165939 10.403437 5.836400 3.487674 9.236144 39 H 6.665971 8.739778 4.893260 3.488174 7.545883 40 H 5.160441 7.247080 2.520725 5.647836 6.257305 41 H 4.110036 4.392331 4.984850 10.808169 4.448947 42 H 7.002936 6.004035 8.298576 14.987231 6.939114 43 H 6.625227 5.927508 7.431457 14.701561 6.848191 44 H 3.264339 3.970946 4.034988 10.905908 4.128837 45 H 2.521806 4.196688 2.733846 9.136860 3.756414 46 H 5.583601 6.872004 2.968316 9.612884 6.585100 47 H 6.623979 7.853692 3.464495 10.531333 7.699998 48 H 6.029570 6.830820 4.169383 11.308696 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754952 2.547339 1.559959 0.000000 15 C 5.827345 3.914035 2.551062 1.534591 0.000000 16 C 5.435139 2.956869 2.518775 1.506668 2.483359 17 C 7.216338 4.762565 4.810562 3.914174 4.677904 18 C 6.681237 4.355775 4.268533 3.669723 4.344235 19 C 10.415499 8.933356 8.936734 8.922451 9.254778 20 C 7.408752 5.334216 5.287059 4.936521 5.475384 21 C 8.397940 6.367231 6.524150 6.143341 6.765161 22 C 9.284959 7.447107 7.593992 7.342805 7.879500 23 C 9.286144 7.636797 7.628245 7.536893 7.918286 24 C 8.403465 6.804553 6.607648 6.599922 6.859360 25 C 7.418909 5.607406 5.350669 5.237014 5.548721 26 C 3.205144 2.506589 1.523979 2.531173 3.006433 27 C 3.593377 3.568861 2.536984 3.623739 3.675333 28 C 4.221546 4.698873 3.806981 4.768853 4.683666 29 C 4.521239 5.054501 4.348131 5.121317 5.137271 30 C 4.213673 4.367949 3.843129 4.414485 4.679717 31 C 3.557996 3.090514 2.553821 3.112266 3.643414 32 H 3.132516 4.460998 5.181551 6.618925 7.568541 33 H 1.081515 2.856767 3.538038 4.810387 5.840136 34 H 4.350120 2.645664 1.931016 2.509191 3.071341 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138773 5.719099 5.868511 4.950107 5.679093 37 H 8.633279 6.514521 6.807219 6.304204 7.042448 38 H 10.123869 8.306821 8.554103 8.274235 8.860562 39 H 8.658442 7.269012 6.956786 7.080155 7.202029 40 H 6.865560 5.126922 4.638737 4.612701 4.771598 41 H 3.907229 3.820870 2.739721 3.875051 3.818980 42 H 5.344877 6.099528 5.431068 6.173096 6.106331 43 H 4.866549 5.044453 4.688199 5.085142 5.396907 44 H 2.735791 1.091203 2.188984 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765563 4.189097 46 H 6.001806 4.198313 2.769946 2.164907 1.091999 47 H 6.785690 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239772 2.812161 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737107 6.608778 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227934 0.000000 21 C 4.715938 3.024234 2.501925 3.721202 1.401056 22 C 5.973096 4.402261 3.774165 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939396 3.765115 2.454976 2.421167 25 C 4.155720 3.758912 2.487246 3.722105 1.400458 26 C 3.861015 6.236303 5.758709 10.319312 6.777351 27 C 4.886684 7.252467 6.585224 10.595953 7.417495 28 C 6.136733 8.537701 7.935278 11.943192 8.798845 29 C 6.574812 8.974355 8.560528 12.967559 9.573616 30 C 5.854531 8.179452 7.946961 12.750075 9.092424 31 C 4.506644 6.814090 6.585691 11.490383 7.752085 32 H 6.803351 8.041429 7.146024 9.020387 7.254932 33 H 5.688018 7.593444 7.199367 11.312030 8.078413 34 H 2.488813 4.244440 3.228611 7.126993 3.829418 35 H 2.120834 4.259161 4.328747 9.803591 5.703636 36 H 3.488709 1.079882 2.209957 6.601549 2.936636 37 H 4.818131 2.734838 2.724671 4.588556 2.160833 38 H 6.861864 5.068365 4.649395 2.673600 3.405610 39 H 6.185299 5.879647 4.636447 2.673583 3.405820 40 H 3.776321 4.027469 2.685805 4.597540 2.150717 41 H 4.924847 7.180333 6.337000 9.863358 6.983879 42 H 7.639942 10.041096 9.638633 13.992615 10.647019 43 H 6.488369 8.720215 8.631105 13.624536 9.850648 44 H 3.342808 5.069554 4.941395 9.816868 6.063088 45 H 2.571807 3.923452 3.505993 8.053143 4.429676 46 H 2.756896 4.791136 4.174003 8.553712 5.068469 47 H 2.695053 4.494721 4.395788 9.426831 5.581148 48 H 3.437681 5.711740 5.399112 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386970 0.000000 26 C 8.038182 9.086533 9.048289 7.955090 6.740158 27 C 8.738900 9.656901 9.422250 8.215514 7.123185 28 C 10.120811 11.042780 10.790445 9.565353 8.493514 29 C 10.854737 11.875783 11.752170 10.585369 9.433389 30 C 10.305503 11.423949 11.461637 10.390986 9.153347 31 C 8.942572 10.082178 10.175556 9.153877 7.886929 32 H 8.055180 8.510828 8.220226 7.432443 6.915381 33 H 9.090253 10.064991 10.129838 9.235342 8.168637 34 H 5.154749 6.041358 5.872645 4.756444 3.573426 35 H 6.798251 8.069783 8.394589 7.545727 6.169665 36 H 2.924822 4.245386 5.261215 5.280078 4.283754 37 H 1.084662 2.135824 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326518 9.129851 8.761534 7.499725 6.508656 42 H 11.934029 12.945473 12.795731 11.609554 10.477807 43 H 11.013567 12.184069 12.307451 11.285919 10.016259 44 H 7.009760 8.170542 8.489861 7.732939 6.498056 45 H 5.365065 6.456366 6.741787 6.029288 4.846801 46 H 6.425251 7.410914 7.280200 6.125155 4.893771 47 H 6.780472 7.934140 8.075847 7.110723 5.798475 48 H 7.825595 8.926427 8.915808 7.805247 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462893 6.244192 7.014373 7.069417 33 H 3.045283 3.540240 3.908262 3.884765 3.429496 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066063 36 H 7.287359 8.326460 9.605254 10.008536 9.167162 37 H 8.326629 9.166149 10.530134 11.147981 10.475027 38 H 10.060497 10.675880 12.062000 12.863617 12.365172 39 H 8.191619 8.269800 9.571487 10.685921 10.631831 40 H 5.930616 6.197833 7.548623 8.540427 8.353462 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746691 3.990770 4.917899 4.969562 4.035297 45 H 3.457257 4.471174 5.688344 6.113845 5.417631 46 H 3.347400 3.694108 4.800148 5.516440 5.289832 47 H 4.007578 4.730947 5.656622 5.990076 5.435391 48 H 2.667836 3.178191 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434364 4.967831 4.926363 0.000000 35 H 2.796749 7.125201 4.719856 3.514824 0.000000 36 H 7.805885 8.862636 8.517784 5.285146 5.201967 37 H 9.093514 8.520183 9.255257 5.683803 6.805556 38 H 11.009783 9.279465 10.905273 7.065421 8.938881 39 H 9.467404 7.467740 9.521336 5.037057 8.088451 40 H 7.143342 6.521071 7.581758 2.782628 5.628285 41 H 3.371846 5.124631 4.129539 3.185818 4.516370 42 H 3.388286 7.772675 4.646780 6.937085 6.028553 43 H 2.134559 7.862610 3.941954 6.556737 4.534208 44 H 2.799893 5.165122 2.693940 3.631324 2.579786 45 H 4.099205 4.604731 3.798465 2.526321 3.094647 46 H 4.288395 7.320213 6.177640 2.623585 3.062939 47 H 4.441996 8.546116 6.759281 3.893383 2.514760 48 H 3.111580 7.776575 5.647251 3.725141 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304582 0.000000 38 H 4.709076 2.464151 0.000000 39 H 6.294502 4.960164 4.302347 0.000000 40 H 4.753803 4.298222 4.959740 2.479161 0.000000 41 H 8.257106 8.866438 10.171809 7.449291 5.535783 42 H 11.070748 12.231065 13.937652 11.671091 9.565517 43 H 9.656044 11.097396 13.092082 11.581012 9.260669 44 H 5.955550 7.009301 8.973175 8.261313 6.070325 45 H 4.829146 5.474977 7.277839 6.600987 4.538306 46 H 5.804343 6.860883 8.438108 6.353292 4.009193 47 H 5.388507 6.968741 8.867391 7.527503 5.133070 48 H 6.710705 8.105396 9.918121 8.070738 5.680620 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966882 4.506967 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522596 6.479426 6.126628 4.755405 4.377776 47 H 4.895920 6.910536 6.020035 4.915168 4.848639 48 H 3.518308 5.183450 4.621827 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899483136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000030 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3272 2986. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 -0.000002954 -0.000001206 2 9 -0.000001088 -0.000001263 -0.000000231 3 9 0.000000910 0.000002878 0.000000970 4 8 0.000000415 0.000000951 0.000000213 5 7 -0.000002532 0.000000634 0.000000930 6 7 -0.000001908 0.000001582 0.000001253 7 7 -0.000002912 0.000001963 0.000001797 8 7 0.000000675 -0.000000912 -0.000000497 9 7 0.000001299 0.000001263 0.000000142 10 6 -0.000002405 0.000002286 0.000001505 11 6 -0.000002482 0.000001198 0.000001119 12 6 -0.000001092 -0.000000219 0.000000130 13 6 -0.000000155 -0.000000216 0.000000185 14 6 0.000000708 -0.000000928 -0.000000591 15 6 0.000001759 -0.000000945 -0.000000893 16 6 0.000000355 -0.000001516 -0.000000687 17 6 0.000000251 -0.000002671 -0.000001128 18 6 0.000000430 -0.000001441 -0.000000784 19 6 0.000001080 0.000000817 -0.000000038 20 6 0.000000526 -0.000000910 -0.000000504 21 6 0.000000273 -0.000001429 -0.000000694 22 6 0.000000381 -0.000000843 -0.000000516 23 6 0.000000997 0.000000186 -0.000000077 24 6 0.000001259 0.000000782 -0.000000196 25 6 0.000001276 0.000000086 -0.000000212 26 6 0.000000072 0.000000326 0.000000174 27 6 0.000000494 0.000001404 0.000000534 28 6 0.000000576 0.000001877 0.000000396 29 6 0.000000099 0.000001141 0.000000523 30 6 -0.000000439 0.000000070 0.000000166 31 6 -0.000000459 -0.000000194 -0.000000143 32 1 -0.000002815 0.000002900 0.000001998 33 1 -0.000002593 0.000000862 0.000001054 34 1 0.000000466 0.000000515 0.000000043 35 1 0.000000096 -0.000001727 -0.000000750 36 1 0.000000032 -0.000003280 -0.000001361 37 1 -0.000000267 -0.000002200 -0.000000826 38 1 0.000000066 -0.000001227 -0.000000535 39 1 0.000001837 0.000001546 0.000000144 40 1 0.000001523 0.000000553 -0.000000205 41 1 0.000000851 0.000002004 0.000000615 42 1 0.000000126 0.000001472 0.000000592 43 1 -0.000000827 -0.000000472 0.000000057 44 1 -0.000001868 -0.000000881 0.000000120 45 1 -0.000001541 -0.000000631 0.000000212 46 1 0.000002279 -0.000000178 -0.000000696 47 1 0.000002293 -0.000001630 -0.000001285 48 1 0.000001942 -0.000000628 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000056 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= 0.00D+00 DEPred=-1.07D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.53074674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 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0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000043 0.000004 NO Predicted change in Energy=-2.909042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947830 6.665231 2 9 0 -2.011078 10.803296 2.889620 3 9 0 2.350935 9.528675 -0.056989 4 8 0 1.107019 8.410704 4.442778 5 7 0 1.133985 11.171134 5.057322 6 7 0 2.182994 10.901975 5.860175 7 7 0 2.700868 12.556659 4.412164 8 7 0 -0.483137 7.355951 6.490740 9 7 0 3.712754 4.224462 12.038972 10 6 0 3.095340 11.756952 5.438384 11 6 0 1.461316 12.153731 4.199007 12 6 0 -0.086780 10.393096 5.138060 13 6 0 -0.044949 9.172883 4.182944 14 6 0 -1.330279 8.308143 4.366304 15 6 0 -1.303726 7.079561 3.447145 16 6 0 -1.463339 7.861023 5.798933 17 6 0 -2.194668 7.256140 8.036030 18 6 0 -0.876020 7.013158 7.769760 19 6 0 2.938079 4.697818 11.320204 20 6 0 0.107443 6.424291 8.696809 21 6 0 -0.143010 6.371719 10.074295 22 6 0 0.779591 5.803410 10.938321 23 6 0 1.975738 5.285385 10.427482 24 6 0 2.242365 5.339969 9.055136 25 6 0 1.310123 5.907368 8.199178 26 6 0 0.061348 9.664372 2.744315 27 6 0 1.175575 9.352824 1.966137 28 6 0 1.266267 9.841959 0.672081 29 6 0 0.287220 10.640513 0.103487 30 6 0 -0.829286 10.957351 0.870824 31 6 0 -0.919819 10.467440 2.162861 32 1 0 4.075958 11.809894 5.889593 33 1 0 0.773172 12.537917 3.458377 34 1 0 0.973110 7.974692 5.303980 35 1 0 -2.195466 8.928507 4.118931 36 1 0 -2.751169 7.051728 8.938619 37 1 0 -1.057097 6.792214 10.479413 38 1 0 0.584370 5.765848 12.003948 39 1 0 3.171320 4.937210 8.667596 40 1 0 1.505744 5.947119 7.133913 41 1 0 1.965755 8.735902 2.374026 42 1 0 0.400663 11.001987 -0.911397 43 1 0 -1.628451 11.578201 0.483460 44 1 0 -0.935174 11.038179 4.903927 45 1 0 -0.171140 10.053143 6.171768 46 1 0 -0.415879 6.478995 3.655733 47 1 0 -2.191665 6.465496 3.611392 48 1 0 -1.283262 7.386185 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660339 4.226029 4.800530 0.000000 5 N 5.455319 3.837402 5.507705 2.828138 0.000000 6 N 5.988032 5.140445 6.076758 3.061563 1.348125 7 N 7.641807 5.253080 5.409664 4.441873 2.188842 8 N 2.555500 5.214101 7.458247 2.799152 4.384677 9 N 9.343794 12.639380 13.277857 9.056303 10.180851 10 C 7.260735 5.786291 5.976494 4.017714 2.082139 11 C 6.583813 3.949138 5.078961 3.767652 1.345119 12 C 4.072386 2.987753 5.803293 2.416289 1.449872 13 C 4.022143 2.862970 4.883020 1.405511 2.479401 14 C 2.842662 2.978233 5.882734 2.440653 3.840159 15 C 3.723335 3.831107 5.624381 2.928296 5.027532 16 C 1.734083 4.173857 7.184815 2.957710 4.272343 17 C 1.716941 6.253123 9.556352 5.014540 5.939681 18 C 2.539520 6.282457 8.831708 4.117570 5.355951 19 C 8.188669 11.525873 12.374265 8.027284 9.185982 20 C 3.984497 7.575438 9.555074 4.800184 6.068952 21 C 4.696625 8.645698 10.900873 6.118334 7.059399 22 C 6.071652 9.877665 11.715100 7.006944 7.970207 23 C 6.755328 10.156840 11.316820 6.807273 8.011817 24 C 6.293537 9.271101 10.029351 5.656171 7.156362 25 C 4.977571 7.949332 9.075321 4.518681 6.132660 26 C 5.240887 2.369222 3.620487 2.355820 2.961568 27 C 6.417433 3.620973 2.346366 2.650668 3.586559 28 C 7.575779 4.072179 1.343947 4.036336 4.584162 29 C 7.801993 3.615414 2.349650 4.947077 5.053618 30 C 6.869147 2.344334 3.607736 4.795158 4.628920 31 C 5.549273 1.353449 4.062861 3.679165 3.618176 32 H 8.066247 6.860400 6.598598 4.739447 3.123443 33 H 6.731414 3.329331 4.889035 4.256100 2.134223 34 H 4.164953 4.768176 5.749195 0.974528 3.209978 35 H 2.834521 2.249452 6.202280 3.358483 4.122523 36 H 2.452789 7.156283 10.634270 6.078241 6.865012 37 H 4.417689 8.637350 11.406957 6.613915 7.305810 38 H 6.771035 10.732344 12.757187 8.027435 8.819003 39 H 7.120633 9.728988 9.893076 5.845989 7.486429 40 H 4.918571 7.346054 8.077807 3.670209 5.633894 41 H 6.582424 4.511668 2.585863 2.263386 3.717832 42 H 8.834451 4.505964 2.589251 5.990065 6.015977 43 H 7.292116 2.556656 4.508676 5.761253 5.358821 44 H 4.094460 2.295685 6.139039 3.359589 2.079093 45 H 3.531351 3.836743 6.740426 2.705680 2.048230 46 H 4.207431 4.672384 5.544377 2.582665 5.136410 47 H 3.481126 4.401145 6.593580 3.918719 5.940850 48 H 4.619308 3.528045 4.881535 3.307603 5.218789 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481088 6.442494 0.000000 9 N 9.225339 11.340971 7.628538 0.000000 10 C 1.319571 1.359510 5.769035 10.034309 0.000000 11 C 2.201634 1.320710 5.661416 11.375734 2.088905 12 C 2.435627 3.602625 3.348297 10.005553 3.475080 13 C 3.281249 4.363713 2.969709 10.016205 4.256167 14 C 4.615485 5.856802 2.477407 10.048804 5.712245 15 C 5.708834 6.853221 3.164369 10.350660 6.722708 16 C 4.748356 6.427499 1.301726 8.885640 6.007479 17 C 6.098391 8.074291 2.308077 7.753209 7.415474 18 C 5.303487 7.402566 1.381215 6.860017 6.611399 19 C 8.299014 10.466072 6.487997 1.157935 9.189772 20 C 5.692456 7.917700 2.466478 5.385867 6.926914 21 C 6.610016 8.854425 3.731791 4.830899 7.808925 22 C 7.331607 9.585844 4.877073 3.508270 8.429511 23 C 7.242191 9.464739 5.082445 2.596090 8.247774 24 C 6.414609 8.593488 4.250726 3.508514 7.415263 25 C 5.583810 7.777449 2.869309 4.832062 6.710187 26 C 3.967572 4.256067 4.434070 11.371720 4.565305 27 C 4.310255 4.309771 5.216403 11.584445 4.639163 28 C 5.374043 4.838997 6.564865 12.913085 5.452555 29 C 6.066447 5.297358 7.223490 13.976974 6.131322 30 C 5.828423 5.249844 6.683813 13.809035 6.074920 31 C 4.846277 4.746953 5.348139 12.568734 5.339793 32 H 2.099642 2.152053 6.401901 9.771671 1.080743 33 H 3.229944 2.150830 6.134029 12.303710 3.150048 34 H 3.215923 4.977439 1.977852 8.181076 4.339057 35 H 5.108563 6.101111 3.321217 10.943589 6.142775 36 H 6.974753 8.973169 3.350915 7.706355 8.280848 37 H 6.980378 9.174019 4.068997 5.637113 8.203860 38 H 8.165864 10.403358 5.836391 3.487676 9.236066 39 H 6.666095 8.739910 4.893268 3.488171 7.546023 40 H 5.160588 7.247224 2.520739 5.647835 6.257459 41 H 4.110025 4.392332 4.984845 10.808158 4.448932 42 H 7.002921 6.004020 8.298574 14.987223 6.939091 43 H 6.625214 5.927486 7.431457 14.701558 6.848170 44 H 3.264343 3.970946 4.034987 10.905909 4.128840 45 H 2.521815 4.196692 2.733849 9.136861 3.756422 46 H 5.583589 6.871994 2.968306 9.612867 6.585084 47 H 6.623973 7.853686 3.464480 10.531310 7.699989 48 H 6.029565 6.830816 4.169376 11.308683 6.893026 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754949 2.547337 1.559958 0.000000 15 C 5.827346 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956867 2.518775 1.506668 2.483359 17 C 7.216326 4.762553 4.810557 3.914175 4.677908 18 C 6.681235 4.355770 4.268529 3.669721 4.344231 19 C 10.415513 8.933357 8.936729 8.922446 9.254765 20 C 7.408757 5.334214 5.287055 4.936519 5.475377 21 C 8.397888 6.367186 6.524120 6.143330 6.765162 22 C 9.284916 7.447070 7.593966 7.342795 7.879498 23 C 9.286157 7.636798 7.628241 7.536889 7.918274 24 C 8.403534 6.804594 6.607669 6.599924 6.859338 25 C 7.418981 5.607454 5.350695 5.237018 5.548699 26 C 3.205144 2.506590 1.523980 2.531172 3.006434 27 C 3.593388 3.568865 2.536984 3.623736 3.675328 28 C 4.221557 4.698878 3.806982 4.768850 4.683662 29 C 4.521241 5.054505 4.348132 5.121315 5.137270 30 C 4.213667 4.367951 3.843130 4.414485 4.679719 31 C 3.557987 3.090516 2.553823 3.112266 3.643418 32 H 3.132517 4.460998 5.181540 6.618918 7.568527 33 H 1.081515 2.856766 3.538047 4.810388 5.840144 34 H 4.350135 2.645671 1.931016 2.509188 3.071331 35 H 4.876529 2.762282 2.165304 1.092975 2.159884 36 H 8.138758 5.719088 5.868506 4.950108 5.679099 37 H 8.633178 6.514440 6.807169 6.304187 7.042457 38 H 10.123793 8.306762 8.554065 8.274222 8.860566 39 H 8.658555 7.269081 6.956825 7.080162 7.202001 40 H 6.865688 5.127014 4.638795 4.612713 4.771562 41 H 3.907246 3.820873 2.739720 3.875047 3.818973 42 H 5.344880 6.099531 5.431069 6.173094 6.106329 43 H 4.866537 5.044454 4.688200 5.085141 5.396910 44 H 2.735787 1.091203 2.188983 2.810382 4.234230 45 H 3.311973 1.091439 2.178578 2.765562 4.189095 46 H 6.001803 4.198308 2.769941 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092011 48 H 5.788121 4.239776 2.812165 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421084 23 C 6.315428 5.195691 4.263942 1.438155 2.789778 24 C 5.539930 4.939388 3.765113 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758706 10.319307 6.777347 27 C 4.886682 7.252462 6.585219 10.595945 7.417490 28 C 6.136731 8.537697 7.935273 11.943185 8.798840 29 C 6.574811 8.974352 8.560525 12.967553 9.573612 30 C 5.854530 8.179450 7.946959 12.750071 9.092422 31 C 4.506644 6.814088 6.585689 11.490380 7.752083 32 H 6.803353 8.041431 7.146033 9.020417 7.254950 33 H 5.688016 7.593428 7.199363 11.312042 8.078416 34 H 2.488812 4.244435 3.228607 7.126988 3.829414 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209955 6.601544 2.936633 37 H 4.818120 2.734853 2.724670 4.588557 2.160833 38 H 6.861857 5.068372 4.649394 2.673601 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597539 2.150717 41 H 4.924844 7.180327 6.336993 9.863348 6.983871 42 H 7.639941 10.041094 9.638629 13.992608 10.647014 43 H 6.488368 8.720213 8.631103 13.624532 9.850646 44 H 3.342800 5.069538 4.941386 9.816867 6.063083 45 H 2.571804 3.923438 3.505987 8.053145 4.429674 46 H 2.756897 4.791142 4.174000 8.553697 5.068462 47 H 2.695050 4.494724 4.395780 9.426809 5.581134 48 H 3.437681 5.711744 5.399109 10.229147 6.520896 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038154 9.086508 9.048285 7.955109 6.740181 27 C 8.738871 9.656874 9.422243 8.215531 7.123206 28 C 10.120783 11.042754 10.790438 9.565370 8.493534 29 C 10.854709 11.875758 11.752164 10.585386 9.433409 30 C 10.305477 11.423925 11.461634 10.391005 9.153369 31 C 8.942547 10.082155 10.175554 9.153897 7.886952 32 H 8.055133 8.510789 8.220254 7.432540 6.915478 33 H 9.090201 10.064949 10.129848 9.235405 8.168702 34 H 5.154721 6.041334 5.872641 4.756465 3.573455 35 H 6.798242 8.069775 8.394587 7.545732 6.169672 36 H 2.924835 4.245393 5.261209 5.280064 4.283739 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326487 9.129822 8.761525 7.499741 6.508675 42 H 11.934002 12.945447 12.795725 11.609570 10.477826 43 H 11.013542 12.184046 12.307448 11.285938 10.016280 44 H 7.009713 8.170504 8.489859 7.732975 6.498097 45 H 5.365015 6.456326 6.741788 6.029331 4.846852 46 H 6.425255 7.410914 7.280186 6.125128 4.893744 47 H 6.780479 7.934142 8.075827 7.110681 5.798431 48 H 7.825594 8.926424 8.915798 7.805229 6.523416 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532914 5.462868 6.244162 7.014343 7.069391 33 H 3.045298 3.540272 3.908296 3.884788 3.429503 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743042 4.022248 4.969786 5.021802 4.066061 36 H 7.287356 8.326455 9.605250 10.008534 9.167161 37 H 8.326581 9.166101 10.530087 11.147935 10.474982 38 H 10.060459 10.675840 12.061960 12.863578 12.365135 39 H 8.191657 8.269836 9.571523 10.685956 10.631867 40 H 5.930667 6.197882 7.548669 8.540471 8.353506 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145306 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746694 3.990776 4.917907 4.969569 4.035302 45 H 3.457258 4.471176 5.688347 6.113848 5.417634 46 H 3.347395 3.694097 4.800138 5.516434 5.289830 47 H 4.007580 4.730944 5.656620 5.990079 5.435398 48 H 2.667841 3.178190 3.938664 4.280924 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375618 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967835 4.926383 0.000000 35 H 2.796748 7.125194 4.719850 3.514822 0.000000 36 H 7.805884 8.862638 8.517764 5.285141 5.201971 37 H 9.093468 8.520083 9.255158 5.683758 6.805539 38 H 11.009747 9.279386 10.905199 7.065386 8.938870 39 H 9.467441 7.467895 9.521440 5.037097 8.088461 40 H 7.143389 6.521231 7.581876 2.782698 5.628299 41 H 3.371846 5.124607 4.129575 3.185814 4.516365 42 H 3.388286 7.772643 4.646802 6.937083 6.028550 43 H 2.134558 7.862585 3.941951 6.556737 4.534207 44 H 2.799896 5.165126 2.693933 3.631328 2.579781 45 H 4.099207 4.604741 3.798463 2.526326 3.094648 46 H 4.288394 7.320192 6.177648 2.623569 3.062939 47 H 4.442003 8.546104 6.759288 3.893369 2.514764 48 H 3.111587 7.776561 5.647266 3.725136 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709092 2.464152 0.000000 39 H 6.294483 4.960165 4.302348 0.000000 40 H 4.753781 4.298222 4.959741 2.479162 0.000000 41 H 8.257100 8.866389 10.171767 7.449327 5.535833 42 H 11.070746 12.231019 13.937613 11.671126 9.565559 43 H 9.656043 11.097351 13.092046 11.581047 9.260712 44 H 5.955533 7.009218 8.973115 8.261376 6.070405 45 H 4.829131 5.474887 7.277775 6.601058 4.538402 46 H 5.804351 6.860895 8.438114 6.353256 4.009147 47 H 5.388512 6.968767 8.867405 7.527447 5.133001 48 H 6.710710 8.105401 9.918122 8.070716 5.680594 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485116 5.966889 4.506970 0.000000 45 H 4.552394 7.169275 6.066828 1.778051 0.000000 46 H 3.522582 6.479420 6.126627 4.755399 4.377770 47 H 4.895912 6.910538 6.020044 4.915165 4.848635 48 H 3.518305 5.183450 4.621832 4.442188 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902406020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000040 0.000011 -0.000017 Rot= 1.000000 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000002913 -0.000001233 2 9 -0.000000846 -0.000001401 -0.000000293 3 9 0.000001169 0.000002833 0.000000802 4 8 0.000000374 0.000000714 0.000000168 5 7 -0.000001220 0.000000720 0.000000740 6 7 -0.000002285 0.000001254 0.000001091 7 7 -0.000002758 0.000002246 0.000001577 8 7 0.000000498 -0.000000835 -0.000000511 9 7 0.000001320 0.000001260 0.000000203 10 6 -0.000002948 0.000002225 0.000001750 11 6 -0.000002448 0.000001370 0.000001274 12 6 -0.000001979 -0.000000372 0.000000524 13 6 0.000000058 0.000000322 -0.000000321 14 6 0.000000137 -0.000001496 -0.000000671 15 6 0.000002073 -0.000000707 -0.000000818 16 6 0.000000668 -0.000001495 -0.000000905 17 6 0.000000114 -0.000002587 -0.000001150 18 6 0.000000481 -0.000001570 -0.000000632 19 6 0.000001170 0.000000726 0.000000039 20 6 0.000000794 -0.000000947 -0.000000658 21 6 0.000000144 -0.000001379 -0.000000650 22 6 0.000000501 -0.000000954 -0.000000365 23 6 0.000000903 0.000000282 -0.000000372 24 6 0.000001629 0.000000590 0.000000244 25 6 0.000000861 0.000000357 -0.000000298 26 6 -0.000000217 0.000000435 0.000000337 27 6 0.000000517 0.000001573 0.000000289 28 6 0.000000446 0.000001765 0.000000909 29 6 0.000000003 0.000001153 0.000000432 30 6 -0.000000426 0.000000129 0.000000057 31 6 -0.000000508 -0.000000354 0.000000336 32 1 -0.000002825 0.000002950 0.000001927 33 1 -0.000002629 0.000000659 0.000000972 34 1 0.000000547 0.000000578 0.000000201 35 1 0.000000138 -0.000001728 -0.000000755 36 1 0.000000026 -0.000003236 -0.000001374 37 1 -0.000000268 -0.000002307 -0.000000893 38 1 0.000000071 -0.000001295 -0.000000565 39 1 0.000001772 0.000001608 0.000000140 40 1 0.000001505 0.000000585 -0.000000183 41 1 0.000000889 0.000001986 0.000000544 42 1 0.000000085 0.000001498 0.000000562 43 1 -0.000000766 -0.000000469 -0.000000005 44 1 -0.000001779 -0.000000848 0.000000122 45 1 -0.000001344 -0.000000505 0.000000150 46 1 0.000002182 -0.000000244 -0.000000722 47 1 0.000002206 -0.000001619 -0.000001295 48 1 0.000001901 -0.000000560 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001249 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 0.000000085 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= 1.09D-11 DEPred=-2.91D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-8.82718657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43672 0.56328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.829755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947821 6.665230 2 9 0 -2.011081 10.803299 2.889621 3 9 0 2.350925 9.528672 -0.056995 4 8 0 1.107012 8.410699 4.442772 5 7 0 1.133998 11.171121 5.057321 6 7 0 2.182992 10.901963 5.860192 7 7 0 2.700900 12.556628 4.412171 8 7 0 -0.483139 7.355959 6.490742 9 7 0 3.712765 4.224485 12.038975 10 6 0 3.095351 11.756929 5.438406 11 6 0 1.461348 12.153707 4.199001 12 6 0 -0.086777 10.393097 5.138055 13 6 0 -0.044954 9.172883 4.182941 14 6 0 -1.330286 8.308147 4.366305 15 6 0 -1.303742 7.079567 3.447143 16 6 0 -1.463342 7.861026 5.798934 17 6 0 -2.194672 7.256133 8.036028 18 6 0 -0.876022 7.013159 7.769760 19 6 0 2.938089 4.697836 11.320205 20 6 0 0.107444 6.424295 8.696810 21 6 0 -0.143026 6.371687 10.074291 22 6 0 0.779577 5.803382 10.938317 23 6 0 1.975744 5.285398 10.427483 24 6 0 2.242388 5.340019 9.055143 25 6 0 1.310143 5.907414 8.199184 26 6 0 0.061342 9.664371 2.744312 27 6 0 1.175567 9.352821 1.966133 28 6 0 1.266259 9.841957 0.672077 29 6 0 0.287213 10.640513 0.103484 30 6 0 -0.829292 10.957352 0.870823 31 6 0 -0.919824 10.467441 2.162860 32 1 0 4.075963 11.809868 5.889628 33 1 0 0.773218 12.537889 3.458355 34 1 0 0.973105 7.974694 5.303978 35 1 0 -2.195472 8.928515 4.118937 36 1 0 -2.751174 7.051717 8.938616 37 1 0 -1.057130 6.792148 10.479407 38 1 0 0.584343 5.765791 12.003940 39 1 0 3.171358 4.937292 8.667605 40 1 0 1.505777 5.947192 7.133922 41 1 0 1.965747 8.735898 2.374019 42 1 0 0.400654 11.001987 -0.911401 43 1 0 -1.628456 11.578205 0.483460 44 1 0 -0.935163 11.038189 4.903918 45 1 0 -0.171142 10.053147 6.171764 46 1 0 -0.415898 6.478995 3.655728 47 1 0 -2.191684 6.465507 3.611391 48 1 0 -1.283280 7.386194 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660339 4.226028 4.800530 0.000000 5 N 5.455330 3.837413 5.507701 2.828132 0.000000 6 N 5.988032 5.140455 6.076778 3.061570 1.348124 7 N 7.641820 5.253103 5.409663 4.441863 2.188842 8 N 2.555499 5.214100 7.458248 2.799150 4.384666 9 N 9.343796 12.639378 13.277857 9.056303 10.180829 10 C 7.260737 5.786308 5.976515 4.017715 2.082139 11 C 6.583831 3.949158 5.078943 3.767637 1.345119 12 C 4.072399 2.987753 5.803289 2.416289 1.449873 13 C 4.022147 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723327 3.831101 5.624383 2.928297 5.027530 16 C 1.734084 4.173858 7.184816 2.957708 4.272341 17 C 1.716941 6.253127 9.556354 5.014541 5.939687 18 C 2.539520 6.282458 8.831709 4.117571 5.355946 19 C 8.188671 11.525871 12.374264 8.027283 9.185961 20 C 3.984497 7.575438 9.555075 4.800184 6.068941 21 C 4.696625 8.645710 10.900885 6.118347 7.059416 22 C 6.071652 9.877674 11.715110 7.006955 7.970217 23 C 6.755330 10.156838 11.316820 6.807273 8.011799 24 C 6.293539 9.271089 10.029339 5.656157 7.156317 25 C 4.977573 7.949319 9.075309 4.518664 6.132614 26 C 5.240890 2.369222 3.620487 2.355820 2.961570 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584161 29 C 7.801996 3.615414 2.349650 4.947077 5.053622 30 C 6.869151 2.344334 3.607736 4.795158 4.628927 31 C 5.549278 1.353449 4.062862 3.679164 3.618183 32 H 8.066245 6.860418 6.598632 4.739453 3.123442 33 H 6.731439 3.329352 4.888991 4.256077 2.134223 34 H 4.164954 4.768175 5.749196 0.974528 3.209965 35 H 2.834520 2.249451 6.202284 3.358482 4.122526 36 H 2.452788 7.156287 10.634272 6.078243 6.865020 37 H 4.417687 8.637372 11.406978 6.613937 7.305851 38 H 6.771034 10.732359 12.757204 8.027452 8.819028 39 H 7.120635 9.728968 9.893054 5.845964 7.486362 40 H 4.918575 7.346030 8.077782 3.670173 5.633820 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834454 4.505964 2.589252 5.990065 6.015981 43 H 7.292121 2.556657 4.508675 5.761253 5.358831 44 H 4.094486 2.295684 6.139029 3.359589 2.079094 45 H 3.531361 3.836739 6.740426 2.705684 2.048229 46 H 4.207422 4.672380 5.544380 2.582668 5.136408 47 H 3.481113 4.401137 6.593583 3.918720 5.940849 48 H 4.619301 3.528036 4.881538 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442478 0.000000 9 N 9.225306 11.340926 7.628540 0.000000 10 C 1.319571 1.359510 5.769016 10.034262 0.000000 11 C 2.201634 1.320710 5.661405 11.375703 2.088905 12 C 2.435627 3.602626 3.348295 10.005548 3.475080 13 C 3.281255 4.363713 2.969708 10.016204 4.256172 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708838 6.853221 3.164376 10.350671 6.722712 16 C 4.748348 6.427496 1.301726 8.885641 6.007472 17 C 6.098384 8.074293 2.308076 7.753211 7.415467 18 C 5.303472 7.402555 1.381215 6.860018 6.611382 19 C 8.298982 10.466031 6.487999 1.157935 9.189727 20 C 5.692434 7.917679 2.466479 5.385868 6.926887 21 C 6.610022 8.854435 3.731794 4.830899 7.808927 22 C 7.331606 9.585843 4.877075 3.508269 8.429505 23 C 7.242161 9.464703 5.082446 2.596090 8.247734 24 C 6.414550 8.593420 4.250725 3.508515 7.415191 25 C 5.583751 7.777385 2.869306 4.832063 6.710119 26 C 3.967587 4.256075 4.434069 11.371719 4.565321 27 C 4.310272 4.309771 5.216403 11.584444 4.639180 28 C 5.374063 4.839002 6.564865 12.913084 5.452577 29 C 6.066468 5.297374 7.223490 13.976973 6.131348 30 C 5.828442 5.249865 6.683813 13.809033 6.074945 31 C 4.846292 4.746972 5.348138 12.568732 5.339813 32 H 2.099642 2.152052 6.401879 9.771612 1.080743 33 H 3.229944 2.150831 6.134020 12.303684 3.150048 34 H 3.215914 4.977420 1.977850 8.181075 4.339043 35 H 5.108563 6.101119 3.321217 10.943590 6.142779 36 H 6.974746 8.973174 3.350915 7.706359 8.280841 37 H 6.980409 9.174059 4.069004 5.637113 8.203891 38 H 8.165879 10.403377 5.836395 3.487675 9.236078 39 H 6.666014 8.739813 4.893264 3.488172 7.545923 40 H 5.160500 7.247130 2.520733 5.647836 6.257361 41 H 4.110041 4.392322 4.984845 10.808158 4.448944 42 H 7.002942 6.004037 8.298574 14.987222 6.939119 43 H 6.625232 5.927513 7.431457 14.701556 6.848196 44 H 3.264339 3.970948 4.034992 10.905908 4.128838 45 H 2.521808 4.196690 2.733846 9.136859 3.756416 46 H 5.583596 6.871991 2.968315 9.612882 6.585089 47 H 6.623975 7.853686 3.464490 10.531328 7.699992 48 H 6.029572 6.830817 4.169382 11.308694 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216335 4.762564 4.810561 3.914174 4.677905 18 C 6.681232 4.355774 4.268531 3.669722 4.344234 19 C 10.415485 8.933353 8.936729 8.922449 9.254776 20 C 7.408745 5.334214 5.287056 4.936520 5.475383 21 C 8.397905 6.367208 6.524134 6.143335 6.765164 22 C 9.284925 7.447086 7.593977 7.342800 7.879502 23 C 9.286133 7.636794 7.628241 7.536891 7.918283 24 C 8.403481 6.804571 6.607657 6.599923 6.859353 25 C 7.418929 5.607428 5.350680 5.237017 5.548714 26 C 3.205142 2.506589 1.523979 2.531173 3.006432 27 C 3.593374 3.568862 2.536984 3.623737 3.675330 28 C 4.221546 4.698875 3.806982 4.768851 4.683663 29 C 4.521240 5.054502 4.348131 5.121316 5.137269 30 C 4.213676 4.367949 3.843129 4.414485 4.679717 31 C 3.557997 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181547 6.618920 7.568534 33 H 1.081515 2.856766 3.538036 4.810387 5.840134 34 H 4.350116 2.645667 1.931016 2.509190 3.071338 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138771 5.719099 5.868510 4.950107 5.679094 37 H 8.633223 6.514481 6.807193 6.304195 7.042454 38 H 10.123818 8.306789 8.554082 8.274228 8.860567 39 H 8.658476 7.269043 6.956803 7.080159 7.202020 40 H 6.865608 5.126967 4.638765 4.612708 4.771584 41 H 3.907224 3.820871 2.739721 3.875049 3.818977 42 H 5.344880 6.099528 5.431068 6.173095 6.106328 43 H 4.866553 5.044453 4.688199 5.085142 5.396906 44 H 2.735791 1.091203 2.188984 2.810388 4.234233 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001797 4.198311 2.769943 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319306 6.777348 27 C 4.886682 7.252465 6.585221 10.595945 7.417490 28 C 6.136732 8.537699 7.935274 11.943184 8.798841 29 C 6.574811 8.974354 8.560526 12.967552 9.573612 30 C 5.854531 8.179453 7.946961 12.750070 9.092422 31 C 4.506645 6.814091 6.585690 11.490379 7.752084 32 H 6.803344 8.041418 7.146011 9.020362 7.254916 33 H 5.688019 7.593445 7.199365 11.312019 8.078409 34 H 2.488811 4.244437 3.228607 7.126988 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734846 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027461 2.685804 4.597540 2.150716 41 H 4.924845 7.180329 6.336995 9.863348 6.983872 42 H 7.639941 10.041096 9.638631 13.992608 10.647015 43 H 6.488370 8.720217 8.631105 13.624531 9.850647 44 H 3.342812 5.069559 4.941399 9.816868 6.063091 45 H 2.571805 3.923448 3.505992 8.053143 4.429676 46 H 2.756897 4.791138 4.174004 8.553711 5.068469 47 H 2.695051 4.494720 4.395785 9.426826 5.581144 48 H 3.437681 5.711740 5.399112 10.229158 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038167 9.086518 9.048285 7.955097 6.740168 27 C 8.738883 9.656885 9.422243 8.215519 7.123193 28 C 10.120795 11.042764 10.790438 9.565358 8.493521 29 C 10.854721 11.875768 11.752164 10.585374 9.433397 30 C 10.305489 11.423936 11.461633 10.390993 9.153357 31 C 8.942559 10.082165 10.175553 9.153885 7.886939 32 H 8.055128 8.510775 8.220204 7.432458 6.915402 33 H 9.090223 10.064962 10.129829 9.235357 8.168656 34 H 5.154733 6.041343 5.872640 4.756451 3.573438 35 H 6.798246 8.069778 8.394588 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129833 8.761525 7.499729 6.508662 42 H 11.934014 12.945458 12.795725 11.609558 10.477814 43 H 11.013554 12.184057 12.307448 11.285927 10.016268 44 H 7.009742 8.170527 8.489862 7.732958 6.498079 45 H 5.365040 6.456346 6.741787 6.029310 4.846828 46 H 6.425257 7.410919 7.280199 6.125147 4.893763 47 H 6.780477 7.934144 8.075842 7.110707 5.798457 48 H 7.825597 8.926429 8.915807 7.805243 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244194 7.014378 7.069421 33 H 3.045280 3.540236 3.908259 3.884765 3.429498 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066064 36 H 7.287359 8.326458 9.605252 10.008537 9.167164 37 H 8.326604 9.166123 10.530109 11.147957 10.475004 38 H 10.060476 10.675857 12.061976 12.863595 12.365152 39 H 8.191635 8.269814 9.571500 10.685935 10.631846 40 H 5.930640 6.197854 7.548643 8.540447 8.353482 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471177 5.688347 6.113846 5.417631 46 H 3.347395 3.694100 4.800140 5.516433 5.289828 47 H 4.007578 4.730945 5.656621 5.990077 5.435394 48 H 2.667837 3.178191 3.938664 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434365 4.967824 4.926360 0.000000 35 H 2.796750 7.125198 4.719859 3.514823 0.000000 36 H 7.805888 8.862625 8.517786 5.285143 5.201969 37 H 9.093491 8.520107 9.255208 5.683778 6.805546 38 H 11.009764 9.279391 10.905229 7.065401 8.938874 39 H 9.467420 7.467782 9.521367 5.037074 8.088456 40 H 7.143364 6.521127 7.581802 2.782661 5.628292 41 H 3.371846 5.124628 4.129533 3.185816 4.516368 42 H 3.388286 7.772681 4.646780 6.937083 6.028553 43 H 2.134559 7.862616 3.941958 6.556737 4.534209 44 H 2.799890 5.165123 2.693941 3.631328 2.579787 45 H 4.099204 4.604734 3.798466 2.526326 3.094642 46 H 4.288391 7.320201 6.177633 2.623580 3.062939 47 H 4.441999 8.546108 6.759282 3.893378 2.514762 48 H 3.111580 7.776572 5.647251 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866411 10.171784 7.449304 5.535804 42 H 11.070748 12.231041 13.937630 11.671104 9.565535 43 H 9.656047 11.097374 13.092063 11.581027 9.260690 44 H 5.955556 7.009266 8.973149 8.261344 6.070368 45 H 4.829142 5.474931 7.277806 6.601023 4.538356 46 H 5.804346 6.860892 8.438115 6.353280 4.009175 47 H 5.388506 6.968755 8.867401 7.527481 5.133040 48 H 6.710705 8.105399 9.918124 8.070732 5.680611 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522587 6.479419 6.126624 4.755404 4.377774 47 H 4.895916 6.910536 6.020038 4.915170 4.848635 48 H 3.518309 5.183448 4.621826 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903604140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2418 614. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000002919 -0.000001266 2 9 -0.000000961 -0.000001336 -0.000000271 3 9 0.000001043 0.000002860 0.000000876 4 8 0.000000464 0.000000805 0.000000274 5 7 -0.000001860 0.000000968 0.000000678 6 7 -0.000002019 0.000001198 0.000001205 7 7 -0.000003121 0.000002214 0.000001602 8 7 0.000000603 -0.000000932 -0.000000533 9 7 0.000001354 0.000001190 0.000000228 10 6 -0.000002577 0.000002225 0.000001703 11 6 -0.000002505 0.000001195 0.000001195 12 6 -0.000001544 -0.000000337 0.000000312 13 6 -0.000000067 0.000000010 0.000000044 14 6 0.000000543 -0.000001099 -0.000000552 15 6 0.000001811 -0.000000875 -0.000000867 16 6 0.000000261 -0.000001467 -0.000000818 17 6 0.000000198 -0.000002590 -0.000001144 18 6 0.000000415 -0.000001531 -0.000000620 19 6 0.000000868 0.000000975 -0.000000264 20 6 0.000000603 -0.000000865 -0.000000606 21 6 0.000000231 -0.000001405 -0.000000542 22 6 0.000000558 -0.000000889 -0.000000489 23 6 0.000001029 0.000000162 -0.000000100 24 6 0.000001327 0.000000674 0.000000065 25 6 0.000001306 0.000000093 -0.000000253 26 6 -0.000000058 0.000000412 0.000000151 27 6 0.000000514 0.000001454 0.000000452 28 6 0.000000512 0.000001822 0.000000626 29 6 0.000000042 0.000001188 0.000000437 30 6 -0.000000424 0.000000088 0.000000169 31 6 -0.000000487 -0.000000284 -0.000000004 32 1 -0.000002761 0.000002915 0.000001982 33 1 -0.000002494 0.000000771 0.000001130 34 1 0.000000501 0.000000583 0.000000065 35 1 0.000000124 -0.000001758 -0.000000743 36 1 0.000000035 -0.000003274 -0.000001332 37 1 -0.000000262 -0.000002197 -0.000000842 38 1 0.000000056 -0.000001212 -0.000000567 39 1 0.000001782 0.000001537 0.000000109 40 1 0.000001504 0.000000524 -0.000000208 41 1 0.000000837 0.000002015 0.000000589 42 1 0.000000112 0.000001478 0.000000582 43 1 -0.000000817 -0.000000471 0.000000036 44 1 -0.000001837 -0.000000927 0.000000182 45 1 -0.000001447 -0.000000531 0.000000156 46 1 0.000002246 -0.000000204 -0.000000713 47 1 0.000002281 -0.000001621 -0.000001312 48 1 0.000001934 -0.000000631 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000076 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.64D-11 DEPred=-2.83D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.46396760D-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: 0.39030 0.60970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 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D98 -3.13386 0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.173703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947831 6.665232 2 9 0 -2.011081 10.803293 2.889620 3 9 0 2.350933 9.528680 -0.056991 4 8 0 1.107017 8.410701 4.442775 5 7 0 1.133991 11.171128 5.057318 6 7 0 2.182994 10.901971 5.860180 7 7 0 2.700877 12.556651 4.412167 8 7 0 -0.483138 7.355952 6.490741 9 7 0 3.712756 4.224467 12.038974 10 6 0 3.095342 11.756947 5.438392 11 6 0 1.461327 12.153723 4.199003 12 6 0 -0.086778 10.393095 5.138057 13 6 0 -0.044951 9.172882 4.182942 14 6 0 -1.330281 8.308142 4.366304 15 6 0 -1.303731 7.079561 3.447144 16 6 0 -1.463339 7.861024 5.798933 17 6 0 -2.194668 7.256142 8.036031 18 6 0 -0.876020 7.013159 7.769761 19 6 0 2.938081 4.697821 11.320205 20 6 0 0.107444 6.424293 8.696810 21 6 0 -0.143015 6.371708 10.074295 22 6 0 0.779586 5.803400 10.938320 23 6 0 1.975739 5.285388 10.427483 24 6 0 2.242372 5.339984 9.055140 25 6 0 1.310129 5.907383 8.199181 26 6 0 0.061346 9.664370 2.744313 27 6 0 1.175572 9.352825 1.966135 28 6 0 1.266265 9.841961 0.672079 29 6 0 0.287217 10.640515 0.103486 30 6 0 -0.829290 10.957351 0.870824 31 6 0 -0.919822 10.467439 2.162861 32 1 0 4.075958 11.809890 5.889607 33 1 0 0.773188 12.537905 3.458366 34 1 0 0.973110 7.974694 5.303979 35 1 0 -2.195468 8.928508 4.118933 36 1 0 -2.751169 7.051732 8.938621 37 1 0 -1.057107 6.792192 10.479412 38 1 0 0.584361 5.765827 12.003946 39 1 0 3.171332 4.937235 8.667600 40 1 0 1.505755 5.947143 7.133917 41 1 0 1.965753 8.735903 2.374022 42 1 0 0.400659 11.001990 -0.911398 43 1 0 -1.628455 11.578202 0.483460 44 1 0 -0.935170 11.038182 4.903923 45 1 0 -0.171138 10.053144 6.171766 46 1 0 -0.415887 6.478991 3.655733 47 1 0 -2.191672 6.465499 3.611390 48 1 0 -1.283266 7.386186 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828571 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226029 4.800531 0.000000 5 N 5.455320 3.837407 5.507699 2.828135 0.000000 6 N 5.988030 5.140450 6.076762 3.061567 1.348124 7 N 7.641809 5.253090 5.409662 4.441872 2.188842 8 N 2.555499 5.214100 7.458250 2.799152 4.384675 9 N 9.343795 12.639380 13.277862 9.056306 10.180847 10 C 7.260733 5.786299 5.976501 4.017718 2.082139 11 C 6.583817 3.949146 5.078950 3.767648 1.345119 12 C 4.072388 2.987753 5.803290 2.416289 1.449873 13 C 4.022143 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882736 2.440653 3.840160 15 C 3.723334 3.831104 5.624385 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272342 17 C 1.716941 6.253121 9.556355 5.014541 5.939681 18 C 2.539520 6.282456 8.831711 4.117572 5.355949 19 C 8.188670 11.525873 12.374269 8.027286 9.185978 20 C 3.984497 7.575437 9.555077 4.800186 6.068949 21 C 4.696626 8.645702 10.900881 6.118340 7.059407 22 C 6.071652 9.877668 11.715106 7.006950 7.970213 23 C 6.755329 10.156840 11.316824 6.807275 8.011813 24 C 6.293538 9.271097 10.029351 5.656169 7.156349 25 C 4.977572 7.949328 9.075320 4.518677 6.132646 26 C 5.240887 2.369222 3.620487 2.355820 2.961567 27 C 6.417434 3.620973 2.346366 2.650668 3.586554 28 C 7.575780 4.072179 1.343947 4.036336 4.584158 29 C 7.801993 3.615414 2.349650 4.947077 5.053616 30 C 6.869147 2.344334 3.607736 4.795158 4.628921 31 C 5.549273 1.353449 4.062862 3.679165 3.618178 32 H 8.066244 6.860408 6.598610 4.739454 3.123442 33 H 6.731420 3.329340 4.889012 4.256091 2.134223 34 H 4.164954 4.768176 5.749197 0.974528 3.209972 35 H 2.834519 2.249451 6.202283 3.358483 4.122525 36 H 2.452788 7.156280 10.634272 6.078242 6.865013 37 H 4.417689 8.637357 11.406967 6.613925 7.305826 38 H 6.771035 10.732349 12.757196 8.027443 8.819014 39 H 7.120633 9.728982 9.893073 5.845982 7.486409 40 H 4.918572 7.346046 8.077802 3.670199 5.633870 41 H 6.582426 4.511668 2.585862 2.263387 3.717826 42 H 8.834452 4.505964 2.589252 5.990066 6.015975 43 H 7.292116 2.556656 4.508675 5.761253 5.358824 44 H 4.094465 2.295686 6.139034 3.359589 2.079094 45 H 3.531353 3.836743 6.740424 2.705681 2.048229 46 H 4.207429 4.672383 5.544385 2.582668 5.136410 47 H 3.481125 4.401139 6.593585 3.918719 5.940849 48 H 4.619308 3.528041 4.881539 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481084 6.442491 0.000000 9 N 9.225331 11.340961 7.628539 0.000000 10 C 1.319571 1.359510 5.769030 10.034298 0.000000 11 C 2.201634 1.320710 5.661414 11.375727 2.088905 12 C 2.435627 3.602626 3.348297 10.005553 3.475080 13 C 3.281252 4.363715 2.969710 10.016207 4.256171 14 C 4.615486 5.856805 2.477408 10.048806 5.712248 15 C 5.708836 6.853223 3.164372 10.350664 6.722712 16 C 4.748353 6.427499 1.301726 8.885641 6.007478 17 C 6.098387 8.074289 2.308077 7.753210 7.415469 18 C 5.303482 7.402563 1.381215 6.860018 6.611393 19 C 8.299007 10.466062 6.487998 1.157935 9.189761 20 C 5.692450 7.917695 2.466479 5.385867 6.926906 21 C 6.610020 8.854430 3.731793 4.830898 7.808927 22 C 7.331610 9.585846 4.877074 3.508269 8.429512 23 C 7.242184 9.464731 5.082445 2.596090 8.247765 24 C 6.414593 8.593469 4.250726 3.508514 7.415244 25 C 5.583792 7.777431 2.869308 4.832063 6.710167 26 C 3.967578 4.256072 4.434071 11.371723 4.565312 27 C 4.310260 4.309771 5.216405 11.584448 4.639170 28 C 5.374049 4.838998 6.564867 12.913089 5.452562 29 C 6.066453 5.297364 7.223492 13.976977 6.131331 30 C 5.828429 5.249852 6.683814 13.809036 6.074930 31 C 4.846282 4.746962 5.348139 12.568735 5.339802 32 H 2.099642 2.152052 6.401896 9.771657 1.080743 33 H 3.229944 2.150831 6.134027 12.303705 3.150048 34 H 3.215919 4.977433 1.977853 8.181077 4.339053 35 H 5.108564 6.101116 3.321217 10.943590 6.142778 36 H 6.974748 8.973167 3.350915 7.706357 8.280842 37 H 6.980390 9.174034 4.069000 5.637113 8.203872 38 H 8.165872 10.403367 5.836393 3.487675 9.236073 39 H 6.666071 8.739882 4.893266 3.488172 7.545994 40 H 5.160561 7.247195 2.520737 5.647836 6.257429 41 H 4.110029 4.392329 4.984848 10.808162 4.448937 42 H 7.002927 6.004025 8.298575 14.987226 6.939101 43 H 6.625220 5.927496 7.431458 14.701559 6.848179 44 H 3.264341 3.970946 4.034989 10.905910 4.128839 45 H 2.521811 4.196690 2.733849 9.136862 3.756418 46 H 5.583594 6.871998 2.968309 9.612872 6.585091 47 H 6.623975 7.853688 3.464486 10.531319 7.699993 48 H 6.029566 6.830817 4.169378 11.308686 6.893029 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827345 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956868 2.518775 1.506667 2.483359 17 C 7.216327 4.762555 4.810558 3.914175 4.677909 18 C 6.681234 4.355771 4.268530 3.669722 4.344233 19 C 10.415507 8.933357 8.936731 8.922448 9.254769 20 C 7.408754 5.334214 5.287057 4.936520 5.475380 21 C 8.397896 6.367194 6.524126 6.143333 6.765164 22 C 9.284922 7.447077 7.593972 7.342798 7.879500 23 C 9.286151 7.636798 7.628243 7.536890 7.918277 24 C 8.403519 6.804588 6.607667 6.599924 6.859343 25 C 7.418965 5.607446 5.350692 5.237018 5.548705 26 C 3.205143 2.506589 1.523980 2.531173 3.006434 27 C 3.593381 3.568863 2.536984 3.623738 3.675331 28 C 4.221550 4.698875 3.806982 4.768852 4.683665 29 C 4.521238 5.054503 4.348132 5.121317 5.137272 30 C 4.213669 4.367950 3.843130 4.414485 4.679720 31 C 3.557991 3.090515 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181545 6.618921 7.568533 33 H 1.081515 2.856766 3.538042 4.810387 5.840140 34 H 4.350127 2.645668 1.931017 2.509190 3.071335 35 H 4.876533 2.762283 2.165304 1.092975 2.159884 36 H 8.138759 5.719089 5.868507 4.950108 5.679099 37 H 8.633195 6.514455 6.807179 6.304191 7.042457 38 H 10.123804 8.306773 8.554073 8.274225 8.860567 39 H 8.658532 7.269069 6.956819 7.080161 7.202007 40 H 6.865663 5.126999 4.638786 4.612711 4.771570 41 H 3.907236 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099529 5.431069 6.173096 6.106331 43 H 4.866542 5.044454 4.688200 5.085142 5.396910 44 H 2.735789 1.091203 2.188983 2.810385 4.234232 45 H 3.311973 1.091438 2.178579 2.765563 4.189096 46 H 6.001804 4.198310 2.769944 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788118 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939390 3.765114 2.454975 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319309 6.777349 27 C 4.886683 7.252464 6.585222 10.595948 7.417492 28 C 6.136733 8.537699 7.935275 11.943188 8.798843 29 C 6.574812 8.974353 8.560526 12.967555 9.573614 30 C 5.854530 8.179450 7.946960 12.750073 9.092423 31 C 4.506644 6.814088 6.585689 11.490381 7.752084 32 H 6.803351 8.041424 7.146026 9.020404 7.254940 33 H 5.688016 7.593432 7.199363 11.312037 8.078414 34 H 2.488813 4.244437 3.228609 7.126990 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488710 1.079882 2.209956 6.601545 2.936634 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776327 4.027458 2.685803 4.597539 2.150717 41 H 4.924846 7.180330 6.336996 9.863352 6.983875 42 H 7.639942 10.041095 9.638631 13.992611 10.647016 43 H 6.488369 8.720213 8.631104 13.624534 9.850647 44 H 3.342804 5.069542 4.941389 9.816869 6.063085 45 H 2.571805 3.923439 3.505988 8.053145 4.429675 46 H 2.756897 4.791142 4.174001 8.553701 5.068464 47 H 2.695052 4.494727 4.395785 9.426817 5.581141 48 H 3.437681 5.711744 5.399111 10.229150 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086513 9.048287 7.955107 6.740178 27 C 8.738878 9.656880 9.422246 8.215531 7.123204 28 C 10.120790 11.042760 10.790441 9.565369 8.493533 29 C 10.854715 11.875764 11.752167 10.585385 9.433407 30 C 10.305482 11.423930 11.461636 10.391003 9.153366 31 C 8.942552 10.082160 10.175555 9.153894 7.886949 32 H 8.055133 8.510787 8.220241 7.432518 6.915456 33 H 9.090210 10.064955 10.129844 9.235391 8.168688 34 H 5.154727 6.041339 5.872643 4.756462 3.573451 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924834 4.245393 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129829 8.761529 7.499741 6.508675 42 H 11.934008 12.945453 12.795728 11.609569 10.477825 43 H 11.013547 12.184051 12.307450 11.285936 10.016277 44 H 7.009723 8.170513 8.489861 7.732970 6.498091 45 H 5.365025 6.456334 6.741789 6.029325 4.846844 46 H 6.425255 7.410915 7.280190 6.125134 4.893750 47 H 6.780482 7.934145 8.075835 7.110693 5.798443 48 H 7.825596 8.926426 8.915800 7.805233 6.523420 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532923 5.462878 6.244175 7.014356 7.069403 33 H 3.045290 3.540254 3.908276 3.884774 3.429498 34 H 3.199720 3.616827 5.002711 5.884062 5.638950 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287357 8.326457 9.605252 10.008535 9.167160 37 H 8.326590 9.166111 10.530096 11.147944 10.474990 38 H 10.060467 10.675848 12.061968 12.863586 12.365142 39 H 8.191651 8.269832 9.571519 10.685952 10.631862 40 H 5.930660 6.197876 7.548663 8.540465 8.353500 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990772 4.917902 4.969564 4.035299 45 H 3.457257 4.471175 5.688346 6.113847 5.417632 46 H 3.347399 3.694104 4.800145 5.516439 5.289833 47 H 4.007579 4.730946 5.656622 5.990079 5.435396 48 H 2.667839 3.178191 3.938666 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375628 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967832 4.926373 0.000000 35 H 2.796749 7.125198 4.719854 3.514824 0.000000 36 H 7.805883 8.862630 8.517769 5.285143 5.201969 37 H 9.093477 8.520092 9.255176 5.683767 6.805543 38 H 11.009754 9.279391 10.905212 7.065393 8.938872 39 H 9.467435 7.467863 9.521418 5.037091 8.088459 40 H 7.143382 6.521201 7.581852 2.782687 5.628296 41 H 3.371846 5.124617 4.129555 3.185816 4.516367 42 H 3.388286 7.772657 4.646789 6.937084 6.028552 43 H 2.134558 7.862597 3.941951 6.556738 4.534208 44 H 2.799894 5.165124 2.693937 3.631327 2.579784 45 H 4.099206 4.604736 3.798464 2.526324 3.094648 46 H 4.288395 7.320201 6.177644 2.623576 3.062939 47 H 4.442000 8.546109 6.759284 3.893376 2.514762 48 H 3.111584 7.776566 5.647258 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298222 4.959740 2.479162 0.000000 41 H 8.257102 8.866400 10.171776 7.449323 5.535827 42 H 11.070747 12.231028 13.937621 11.671122 9.565554 43 H 9.656042 11.097359 13.092053 11.581042 9.260706 44 H 5.955537 7.009235 8.973128 8.261366 6.070392 45 H 4.829132 5.474903 7.277788 6.601047 4.538386 46 H 5.804350 6.860894 8.438114 6.353263 4.009156 47 H 5.388515 6.968766 8.867407 7.527461 5.133017 48 H 6.710710 8.105401 9.918123 8.070720 5.680599 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966885 4.506968 0.000000 45 H 4.552393 7.169273 6.066827 1.778052 0.000000 46 H 3.522590 6.479425 6.126629 4.755402 4.377773 47 H 4.895917 6.910539 6.020040 4.915167 4.848637 48 H 3.518307 5.183452 4.621831 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901476366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000007 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000002935 -0.000001212 2 9 -0.000000946 -0.000001341 -0.000000271 3 9 0.000001049 0.000002852 0.000000869 4 8 0.000000407 0.000000831 0.000000174 5 7 -0.000001796 0.000000586 0.000000905 6 7 -0.000002224 0.000001538 0.000001077 7 7 -0.000002683 0.000002170 0.000001645 8 7 0.000000584 -0.000000908 -0.000000480 9 7 0.000001281 0.000001274 0.000000148 10 6 -0.000002695 0.000002182 0.000001680 11 6 -0.000002613 0.000001191 0.000001271 12 6 -0.000001473 -0.000000236 0.000000304 13 6 -0.000000080 0.000000050 -0.000000065 14 6 0.000000471 -0.000001196 -0.000000662 15 6 0.000001911 -0.000000829 -0.000000866 16 6 0.000000554 -0.000001494 -0.000000690 17 6 0.000000195 -0.000002617 -0.000001159 18 6 0.000000491 -0.000001480 -0.000000783 19 6 0.000001196 0.000000733 0.000000065 20 6 0.000000668 -0.000000939 -0.000000561 21 6 0.000000197 -0.000001430 -0.000000691 22 6 0.000000375 -0.000000888 -0.000000457 23 6 0.000000949 0.000000232 -0.000000230 24 6 0.000001424 0.000000732 -0.000000031 25 6 0.000001089 0.000000251 -0.000000256 26 6 -0.000000048 0.000000364 0.000000205 27 6 0.000000455 0.000001492 0.000000455 28 6 0.000000508 0.000001808 0.000000692 29 6 0.000000075 0.000001152 0.000000446 30 6 -0.000000459 0.000000100 0.000000141 31 6 -0.000000473 -0.000000305 0.000000149 32 1 -0.000002796 0.000002937 0.000001962 33 1 -0.000002611 0.000000791 0.000000981 34 1 0.000000479 0.000000546 0.000000117 35 1 0.000000108 -0.000001716 -0.000000755 36 1 0.000000024 -0.000003262 -0.000001368 37 1 -0.000000275 -0.000002270 -0.000000858 38 1 0.000000054 -0.000001278 -0.000000535 39 1 0.000001828 0.000001588 0.000000137 40 1 0.000001524 0.000000583 -0.000000176 41 1 0.000000862 0.000002001 0.000000573 42 1 0.000000105 0.000001488 0.000000566 43 1 -0.000000808 -0.000000464 0.000000019 44 1 -0.000001826 -0.000000877 0.000000135 45 1 -0.000001446 -0.000000571 0.000000161 46 1 0.000002225 -0.000000205 -0.000000709 47 1 0.000002247 -0.000001630 -0.000001291 48 1 0.000001925 -0.000000603 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000043 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.36D-11 DEPred=-3.17D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.78478993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65113 0.34887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.608106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947826 6.665230 2 9 0 -2.011082 10.803295 2.889620 3 9 0 2.350930 9.528678 -0.056993 4 8 0 1.107014 8.410701 4.442773 5 7 0 1.133993 11.171125 5.057321 6 7 0 2.182990 10.901968 5.860189 7 7 0 2.700888 12.556639 4.412172 8 7 0 -0.483138 7.355954 6.490741 9 7 0 3.712761 4.224476 12.038974 10 6 0 3.095344 11.756938 5.438404 11 6 0 1.461337 12.153714 4.199004 12 6 0 -0.086779 10.393096 5.138056 13 6 0 -0.044952 9.172882 4.182941 14 6 0 -1.330284 8.308143 4.366303 15 6 0 -1.303734 7.079563 3.447143 16 6 0 -1.463341 7.861024 5.798933 17 6 0 -2.194669 7.256138 8.036029 18 6 0 -0.876020 7.013159 7.769760 19 6 0 2.938085 4.697829 11.320205 20 6 0 0.107444 6.424294 8.696809 21 6 0 -0.143017 6.371705 10.074293 22 6 0 0.779585 5.803398 10.938319 23 6 0 1.975742 5.285393 10.427482 24 6 0 2.242377 5.339994 9.055140 25 6 0 1.310133 5.907391 8.199181 26 6 0 0.061344 9.664371 2.744312 27 6 0 1.175570 9.352824 1.966134 28 6 0 1.266262 9.841961 0.672078 29 6 0 0.287215 10.640515 0.103485 30 6 0 -0.829292 10.957352 0.870823 31 6 0 -0.919823 10.467440 2.162860 32 1 0 4.075958 11.809880 5.889624 33 1 0 0.773205 12.537896 3.458360 34 1 0 0.973108 7.974694 5.303978 35 1 0 -2.195470 8.928509 4.118933 36 1 0 -2.751170 7.051726 8.938618 37 1 0 -1.057112 6.792183 10.479410 38 1 0 0.584358 5.765822 12.003944 39 1 0 3.171339 4.937250 8.667600 40 1 0 1.505760 5.947154 7.133917 41 1 0 1.965750 8.735902 2.374021 42 1 0 0.400656 11.001990 -0.911399 43 1 0 -1.628456 11.578203 0.483460 44 1 0 -0.935168 11.038185 4.903920 45 1 0 -0.171142 10.053145 6.171765 46 1 0 -0.415890 6.478992 3.655730 47 1 0 -2.191676 6.465501 3.611389 48 1 0 -1.283270 7.386189 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800530 0.000000 5 N 5.455323 3.837411 5.507700 2.828133 0.000000 6 N 5.988027 5.140453 6.076773 3.061569 1.348124 7 N 7.641812 5.253099 5.409663 4.441866 2.188842 8 N 2.555499 5.214100 7.458249 2.799151 4.384670 9 N 9.343795 12.639379 13.277859 9.056304 10.180837 10 C 7.260732 5.786305 5.976510 4.017716 2.082139 11 C 6.583822 3.949154 5.078946 3.767641 1.345119 12 C 4.072392 2.987753 5.803289 2.416289 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723332 3.831103 5.624385 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957708 4.272341 17 C 1.716941 6.253123 9.556354 5.014540 5.939681 18 C 2.539520 6.282456 8.831710 4.117571 5.355946 19 C 8.188670 11.525872 12.374267 8.027284 9.185969 20 C 3.984497 7.575437 9.555076 4.800185 6.068944 21 C 4.696626 8.645703 10.900881 6.118341 7.059405 22 C 6.071652 9.877669 11.715106 7.006950 7.970209 23 C 6.755329 10.156839 11.316822 6.807274 8.011805 24 C 6.293538 9.271095 10.029348 5.656166 7.156337 25 C 4.977572 7.949325 9.075317 4.518674 6.132634 26 C 5.240888 2.369222 3.620487 2.355820 2.961569 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575780 4.072179 1.343947 4.036336 4.584160 29 C 7.801994 3.615414 2.349650 4.947077 5.053619 30 C 6.869148 2.344334 3.607736 4.795158 4.628925 31 C 5.549274 1.353449 4.062862 3.679165 3.618181 32 H 8.066241 6.860415 6.598625 4.739453 3.123442 33 H 6.731429 3.329348 4.888999 4.256082 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209968 35 H 2.834519 2.249451 6.202283 3.358482 4.122526 36 H 2.452788 7.156282 10.634272 6.078242 6.865014 37 H 4.417688 8.637360 11.406969 6.613927 7.305828 38 H 6.771035 10.732350 12.757196 8.027444 8.819012 39 H 7.120634 9.728978 9.893068 5.845978 7.486394 40 H 4.918573 7.346042 8.077798 3.670193 5.633856 41 H 6.582426 4.511668 2.585862 2.263387 3.717826 42 H 8.834452 4.505964 2.589252 5.990065 6.015979 43 H 7.292117 2.556657 4.508675 5.761253 5.358828 44 H 4.094474 2.295685 6.139031 3.359589 2.079094 45 H 3.531354 3.836740 6.740425 2.705683 2.048229 46 H 4.207426 4.672382 5.544384 2.582668 5.136409 47 H 3.481121 4.401138 6.593584 3.918719 5.940849 48 H 4.619306 3.528039 4.881538 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481076 6.442484 0.000000 9 N 9.225317 11.340940 7.628539 0.000000 10 C 1.319571 1.359510 5.769022 10.034277 0.000000 11 C 2.201634 1.320710 5.661409 11.375714 2.088905 12 C 2.435627 3.602626 3.348296 10.005550 3.475080 13 C 3.281254 4.363714 2.969709 10.016206 4.256172 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708837 6.853222 3.164373 10.350667 6.722712 16 C 4.748349 6.427496 1.301726 8.885641 6.007474 17 C 6.098381 8.074288 2.308077 7.753210 7.415464 18 C 5.303474 7.402557 1.381215 6.860018 6.611384 19 C 8.298992 10.466044 6.487998 1.157935 9.189741 20 C 5.692439 7.917684 2.466479 5.385868 6.926893 21 C 6.610012 8.854424 3.731793 4.830898 7.808917 22 C 7.331600 9.585836 4.877074 3.508269 8.429499 23 C 7.242170 9.464714 5.082445 2.596090 8.247746 24 C 6.414576 8.593448 4.250726 3.508515 7.415221 25 C 5.583776 7.777412 2.869307 4.832063 6.710147 26 C 3.967584 4.256074 4.434070 11.371721 4.565318 27 C 4.310268 4.309772 5.216404 11.584446 4.639177 28 C 5.374058 4.839001 6.564866 12.913087 5.452572 29 C 6.066463 5.297371 7.223491 13.976975 6.131342 30 C 5.828437 5.249861 6.683813 13.809035 6.074940 31 C 4.846288 4.746969 5.348139 12.568733 5.339809 32 H 2.099642 2.152052 6.401886 9.771630 1.080743 33 H 3.229944 2.150831 6.134023 12.303693 3.150048 34 H 3.215916 4.977425 1.977852 8.181076 4.339047 35 H 5.108564 6.101118 3.321217 10.943590 6.142779 36 H 6.974742 8.973167 3.350915 7.706358 8.280837 37 H 6.980386 9.174033 4.069001 5.637113 8.203867 38 H 8.165864 10.403360 5.836393 3.487675 9.236062 39 H 6.666052 8.739856 4.893266 3.488172 7.545968 40 H 5.160542 7.247173 2.520736 5.647836 6.257406 41 H 4.110037 4.392325 4.984847 10.808160 4.448942 42 H 7.002937 6.004033 8.298575 14.987224 6.939113 43 H 6.625227 5.927507 7.431457 14.701557 6.848190 44 H 3.264340 3.970947 4.034991 10.905909 4.128838 45 H 2.521809 4.196690 2.733848 9.136861 3.756416 46 H 5.583595 6.871994 2.968311 9.612875 6.585090 47 H 6.623975 7.853687 3.464488 10.531322 7.699992 48 H 6.029569 6.830817 4.169379 11.308689 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827343 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956868 2.518775 1.506667 2.483359 17 C 7.216329 4.762558 4.810559 3.914175 4.677907 18 C 6.681232 4.355771 4.268530 3.669722 4.344234 19 C 10.415494 8.933355 8.936730 8.922448 9.254771 20 C 7.408748 5.334214 5.287057 4.936520 5.475381 21 C 8.397894 6.367196 6.524127 6.143333 6.765164 22 C 9.284917 7.447078 7.593972 7.342798 7.879501 23 C 9.286140 7.636796 7.628242 7.536890 7.918280 24 C 8.403503 6.804583 6.607664 6.599924 6.859346 25 C 7.418952 5.607442 5.350689 5.237018 5.548707 26 C 3.205143 2.506589 1.523979 2.531173 3.006433 27 C 3.593377 3.568863 2.536984 3.623738 3.675331 28 C 4.221547 4.698875 3.806982 4.768852 4.683664 29 C 4.521240 5.054502 4.348131 5.121316 5.137271 30 C 4.213674 4.367949 3.843129 4.414485 4.679719 31 C 3.557995 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181546 6.618920 7.568533 33 H 1.081515 2.856766 3.538038 4.810387 5.840137 34 H 4.350120 2.645668 1.931016 2.509190 3.071336 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138763 5.719092 5.868508 4.950108 5.679097 37 H 8.633198 6.514460 6.807181 6.304192 7.042456 38 H 10.123802 8.306775 8.554074 8.274226 8.860568 39 H 8.658511 7.269063 6.956815 7.080161 7.202011 40 H 6.865645 5.126992 4.638781 4.612711 4.771574 41 H 3.907229 3.820871 2.739721 3.875049 3.818977 42 H 5.344879 6.099528 5.431068 6.173095 6.106330 43 H 4.866549 5.044453 4.688199 5.085142 5.396909 44 H 2.735791 1.091203 2.188984 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765561 4.189095 46 H 6.001800 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585221 10.595947 7.417491 28 C 6.136732 8.537699 7.935275 11.943186 8.798842 29 C 6.574811 8.974353 8.560526 12.967553 9.573613 30 C 5.854530 8.179450 7.946960 12.750071 9.092422 31 C 4.506644 6.814089 6.585689 11.490380 7.752084 32 H 6.803346 8.041417 7.146015 9.020378 7.254924 33 H 5.688017 7.593437 7.199363 11.312027 8.078410 34 H 2.488812 4.244436 3.228608 7.126989 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597539 2.150716 41 H 4.924845 7.180330 6.336995 9.863350 6.983874 42 H 7.639941 10.041095 9.638631 13.992609 10.647016 43 H 6.488369 8.720214 8.631104 13.624532 9.850646 44 H 3.342808 5.069549 4.941394 9.816869 6.063088 45 H 2.571804 3.923441 3.505989 8.053145 4.429675 46 H 2.756897 4.791140 4.174002 8.553704 5.068466 47 H 2.695052 4.494725 4.395785 9.426821 5.581142 48 H 3.437681 5.711743 5.399111 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086514 9.048286 7.955104 6.740176 27 C 8.738878 9.656880 9.422245 8.215527 7.123201 28 C 10.120790 11.042760 10.790440 9.565366 8.493529 29 C 10.854716 11.875764 11.752165 10.585382 9.433405 30 C 10.305483 11.423931 11.461634 10.391000 9.153364 31 C 8.942553 10.082160 10.175554 9.153892 7.886946 32 H 8.055119 8.510770 8.220219 7.432491 6.915433 33 H 9.090211 10.064953 10.129835 9.235377 8.168676 34 H 5.154728 6.041339 5.872641 4.756459 3.573448 35 H 6.798244 8.069777 8.394588 7.545732 6.169670 36 H 2.924833 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129829 8.761527 7.499738 6.508671 42 H 11.934008 12.945453 12.795726 11.609566 10.477822 43 H 11.013548 12.184051 12.307448 11.285933 10.016275 44 H 7.009729 8.170517 8.489862 7.732968 6.498090 45 H 5.365028 6.456336 6.741788 6.029322 4.846842 46 H 6.425256 7.410917 7.280193 6.125139 4.893754 47 H 6.780482 7.934146 8.075838 7.110697 5.798447 48 H 7.825596 8.926427 8.915803 7.805236 6.523423 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532931 5.462888 6.244188 7.014370 7.069415 33 H 3.045284 3.540243 3.908265 3.884768 3.429498 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066063 36 H 7.287357 8.326457 9.605252 10.008535 9.167161 37 H 8.326593 9.166113 10.530098 11.147946 10.474993 38 H 10.060468 10.675849 12.061969 12.863587 12.365143 39 H 8.191647 8.269827 9.571514 10.685948 10.631858 40 H 5.930655 6.197871 7.548658 8.540461 8.353496 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969561 4.035296 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347398 3.694102 4.800143 5.516437 5.289831 47 H 4.007579 4.730946 5.656621 5.990078 5.435395 48 H 2.667838 3.178190 3.938665 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375637 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967827 4.926365 0.000000 35 H 2.796749 7.125198 4.719858 3.514823 0.000000 36 H 7.805884 8.862622 8.517776 5.285142 5.201969 37 H 9.093479 8.520083 9.255183 5.683769 6.805543 38 H 11.009755 9.279375 10.905212 7.065394 8.938872 39 H 9.467431 7.467833 9.521399 5.037087 8.088459 40 H 7.143378 6.521176 7.581835 2.782681 5.628296 41 H 3.371846 5.124625 4.129541 3.185816 4.516368 42 H 3.388286 7.772673 4.646783 6.937084 6.028552 43 H 2.134558 7.862609 3.941956 6.556737 4.534209 44 H 2.799892 5.165124 2.693939 3.631328 2.579786 45 H 4.099205 4.604734 3.798465 2.526326 3.094645 46 H 4.288394 7.320201 6.177638 2.623578 3.062939 47 H 4.442000 8.546109 6.759283 3.893376 2.514762 48 H 3.111583 7.776570 5.647254 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479162 0.000000 41 H 8.257102 8.866402 10.171777 7.449318 5.535822 42 H 11.070747 12.231030 13.937621 11.671117 9.565549 43 H 9.656044 11.097362 13.092054 11.581038 9.260702 44 H 5.955545 7.009243 8.973133 8.261362 6.070388 45 H 4.829135 5.474909 7.277791 6.601042 4.538381 46 H 5.804348 6.860894 8.438115 6.353269 4.009162 47 H 5.388512 6.968764 8.867407 7.527467 5.133023 48 H 6.710709 8.105401 9.918124 8.070724 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966881 4.506965 0.000000 45 H 4.552395 7.169272 6.066826 1.778052 0.000000 46 H 3.522589 6.479423 6.126627 4.755404 4.377773 47 H 4.895917 6.910538 6.020040 4.915169 4.848636 48 H 3.518307 5.183451 4.621829 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903082579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000002891 -0.000001181 2 9 -0.000000965 -0.000001333 -0.000000291 3 9 0.000001051 0.000002865 0.000000867 4 8 0.000000452 0.000000843 0.000000228 5 7 -0.000001821 0.000000533 0.000001125 6 7 -0.000002190 0.000001424 0.000000826 7 7 -0.000002616 0.000002291 0.000001811 8 7 0.000000535 -0.000000916 -0.000000511 9 7 0.000001278 0.000001229 0.000000158 10 6 -0.000002704 0.000002214 0.000001627 11 6 -0.000002683 0.000001098 0.000001245 12 6 -0.000001370 -0.000000187 0.000000305 13 6 -0.000000126 0.000000056 -0.000000053 14 6 0.000000503 -0.000001132 -0.000000669 15 6 0.000001845 -0.000000848 -0.000000861 16 6 0.000000559 -0.000001607 -0.000000669 17 6 0.000000121 -0.000002586 -0.000001077 18 6 0.000000492 -0.000001457 -0.000000920 19 6 0.000001077 0.000000845 -0.000000061 20 6 0.000000646 -0.000000919 -0.000000519 21 6 0.000000193 -0.000001389 -0.000000603 22 6 0.000000459 -0.000000881 -0.000000473 23 6 0.000001015 0.000000178 -0.000000161 24 6 0.000001364 0.000000689 0.000000017 25 6 0.000001200 0.000000166 -0.000000298 26 6 -0.000000015 0.000000388 0.000000138 27 6 0.000000455 0.000001485 0.000000467 28 6 0.000000508 0.000001798 0.000000682 29 6 0.000000081 0.000001166 0.000000423 30 6 -0.000000461 0.000000101 0.000000155 31 6 -0.000000474 -0.000000314 0.000000114 32 1 -0.000002793 0.000002931 0.000001949 33 1 -0.000002644 0.000000862 0.000000959 34 1 0.000000490 0.000000542 0.000000116 35 1 0.000000111 -0.000001733 -0.000000750 36 1 0.000000037 -0.000003256 -0.000001355 37 1 -0.000000256 -0.000002230 -0.000000851 38 1 0.000000053 -0.000001246 -0.000000534 39 1 0.000001810 0.000001554 0.000000122 40 1 0.000001510 0.000000556 -0.000000181 41 1 0.000000854 0.000002012 0.000000578 42 1 0.000000110 0.000001486 0.000000568 43 1 -0.000000821 -0.000000464 0.000000023 44 1 -0.000001852 -0.000000918 0.000000154 45 1 -0.000001458 -0.000000559 0.000000150 46 1 0.000002240 -0.000000205 -0.000000706 47 1 0.000002265 -0.000001624 -0.000001299 48 1 0.000001930 -0.000000620 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000059 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= -1.82D-12 DEPred=-5.61D-12 R= 3.24D-01 Trust test= 3.24D-01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.39700950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46238 0.53762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.083225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947832 6.665232 2 9 0 -2.011082 10.803293 2.889621 3 9 0 2.350931 9.528681 -0.056993 4 8 0 1.107016 8.410700 4.442773 5 7 0 1.133993 11.171126 5.057318 6 7 0 2.182994 10.901968 5.860181 7 7 0 2.700881 12.556648 4.412169 8 7 0 -0.483137 7.355952 6.490741 9 7 0 3.712755 4.224468 12.038976 10 6 0 3.095344 11.756944 5.438395 11 6 0 1.461330 12.153721 4.199004 12 6 0 -0.086777 10.393095 5.138056 13 6 0 -0.044951 9.172881 4.182941 14 6 0 -1.330282 8.308142 4.366303 15 6 0 -1.303732 7.079561 3.447144 16 6 0 -1.463339 7.861024 5.798933 17 6 0 -2.194667 7.256144 8.036031 18 6 0 -0.876019 7.013160 7.769761 19 6 0 2.938081 4.697823 11.320206 20 6 0 0.107444 6.424294 8.696810 21 6 0 -0.143017 6.371705 10.074294 22 6 0 0.779584 5.803396 10.938320 23 6 0 1.975739 5.285389 10.427484 24 6 0 2.242375 5.339990 9.055141 25 6 0 1.310132 5.907389 8.199182 26 6 0 0.061345 9.664370 2.744312 27 6 0 1.175571 9.352825 1.966133 28 6 0 1.266263 9.841962 0.672078 29 6 0 0.287215 10.640516 0.103485 30 6 0 -0.829292 10.957352 0.870824 31 6 0 -0.919823 10.467439 2.162861 32 1 0 4.075959 11.809886 5.889612 33 1 0 0.773193 12.537903 3.458365 34 1 0 0.973110 7.974693 5.303977 35 1 0 -2.195469 8.928507 4.118932 36 1 0 -2.751168 7.051735 8.938621 37 1 0 -1.057112 6.792184 10.479411 38 1 0 0.584356 5.765820 12.003945 39 1 0 3.171336 4.937244 8.667602 40 1 0 1.505760 5.947152 7.133919 41 1 0 1.965752 8.735903 2.374020 42 1 0 0.400656 11.001991 -0.911398 43 1 0 -1.628457 11.578202 0.483461 44 1 0 -0.935168 11.038182 4.903923 45 1 0 -0.171137 10.053143 6.171765 46 1 0 -0.415888 6.478990 3.655733 47 1 0 -2.191674 6.465499 3.611389 48 1 0 -1.283266 7.386186 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828568 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800531 0.000000 5 N 5.455319 3.837408 5.507698 2.828135 0.000000 6 N 5.988027 5.140451 6.076765 3.061567 1.348124 7 N 7.641808 5.253094 5.409664 4.441873 2.188842 8 N 2.555500 5.214099 7.458251 2.799152 4.384673 9 N 9.343795 12.639380 13.277865 9.056307 10.180845 10 C 7.260730 5.786301 5.976504 4.017719 2.082138 11 C 6.583816 3.949150 5.078950 3.767648 1.345119 12 C 4.072387 2.987753 5.803289 2.416289 1.449873 13 C 4.022142 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723334 3.831104 5.624386 2.928295 5.027531 16 C 1.734084 4.173855 7.184818 2.957709 4.272341 17 C 1.716941 6.253119 9.556355 5.014541 5.939679 18 C 2.539520 6.282454 8.831711 4.117572 5.355947 19 C 8.188670 11.525872 12.374271 8.027287 9.185976 20 C 3.984497 7.575436 9.555078 4.800186 6.068947 21 C 4.696625 8.645702 10.900883 6.118343 7.059408 22 C 6.071652 9.877668 11.715109 7.006952 7.970214 23 C 6.755329 10.156839 11.316826 6.807277 8.011811 24 C 6.293539 9.271095 10.029352 5.656168 7.156343 25 C 4.977572 7.949325 9.075321 4.518676 6.132639 26 C 5.240886 2.369221 3.620487 2.355820 2.961568 27 C 6.417433 3.620973 2.346366 2.650668 3.586554 28 C 7.575780 4.072179 1.343947 4.036336 4.584158 29 C 7.801992 3.615414 2.349650 4.947077 5.053617 30 C 6.869145 2.344334 3.607736 4.795158 4.628922 31 C 5.549271 1.353449 4.062862 3.679165 3.618179 32 H 8.066241 6.860410 6.598615 4.739455 3.123442 33 H 6.731420 3.329343 4.889009 4.256090 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209970 35 H 2.834519 2.249450 6.202283 3.358482 4.122526 36 H 2.452788 7.156278 10.634272 6.078242 6.865010 37 H 4.417688 8.637358 11.406971 6.613928 7.305830 38 H 6.771034 10.732350 12.757199 8.027446 8.819017 39 H 7.120634 9.728979 9.893074 5.845980 7.486400 40 H 4.918573 7.346042 8.077801 3.670195 5.633860 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834451 4.505964 2.589252 5.990066 6.015976 43 H 7.292114 2.556657 4.508675 5.761253 5.358825 44 H 4.094465 2.295686 6.139033 3.359589 2.079094 45 H 3.531351 3.836742 6.740424 2.705681 2.048229 46 H 4.207428 4.672383 5.544388 2.582668 5.136410 47 H 3.481126 4.401138 6.593585 3.918719 5.940849 48 H 4.619308 3.528041 4.881539 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481082 6.442489 0.000000 9 N 9.225328 11.340956 7.628540 0.000000 10 C 1.319571 1.359510 5.769028 10.034293 0.000000 11 C 2.201634 1.320710 5.661413 11.375724 2.088905 12 C 2.435627 3.602626 3.348297 10.005553 3.475080 13 C 3.281252 4.363716 2.969710 10.016208 4.256172 14 C 4.615486 5.856807 2.477409 10.048806 5.712248 15 C 5.708836 6.853224 3.164372 10.350665 6.722712 16 C 4.748351 6.427498 1.301726 8.885641 6.007476 17 C 6.098383 8.074287 2.308077 7.753210 7.415465 18 C 5.303479 7.402560 1.381215 6.860018 6.611390 19 C 8.299003 10.466058 6.487998 1.157935 9.189756 20 C 5.692446 7.917691 2.466479 5.385867 6.926902 21 C 6.610020 8.854431 3.731793 4.830898 7.808927 22 C 7.331610 9.585846 4.877075 3.508269 8.429511 23 C 7.242180 9.464727 5.082446 2.596090 8.247760 24 C 6.414585 8.593461 4.250726 3.508515 7.415235 25 C 5.583784 7.777423 2.869307 4.832063 6.710158 26 C 3.967579 4.256075 4.434071 11.371724 4.565315 27 C 4.310261 4.309773 5.216405 11.584450 4.639172 28 C 5.374051 4.839001 6.564867 12.913091 5.452566 29 C 6.066455 5.297368 7.223492 13.976978 6.131335 30 C 5.828431 5.249856 6.683813 13.809037 6.074934 31 C 4.846284 4.746965 5.348139 12.568735 5.339805 32 H 2.099642 2.152052 6.401893 9.771651 1.080743 33 H 3.229944 2.150831 6.134026 12.303702 3.150048 34 H 3.215918 4.977432 1.977853 8.181078 4.339052 35 H 5.108565 6.101118 3.321217 10.943591 6.142779 36 H 6.974743 8.973164 3.350915 7.706357 8.280837 37 H 6.980394 9.174038 4.069001 5.637113 8.203875 38 H 8.165874 10.403369 5.836393 3.487674 9.236074 39 H 6.666061 8.739871 4.893266 3.488172 7.545982 40 H 5.160549 7.247184 2.520736 5.647836 6.257416 41 H 4.110031 4.392330 4.984848 10.808165 4.448939 42 H 7.002929 6.004029 8.298576 14.987228 6.939105 43 H 6.625222 5.927501 7.431457 14.701560 6.848183 44 H 3.264340 3.970946 4.034989 10.905910 4.128838 45 H 2.521810 4.196690 2.733848 9.136861 3.756417 46 H 5.583594 6.872000 2.968308 9.612873 6.585092 47 H 6.623975 7.853689 3.464487 10.531321 7.699993 48 H 6.029566 6.830818 4.169378 11.308687 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956867 2.518775 1.506668 2.483359 17 C 7.216325 4.762554 4.810557 3.914175 4.677909 18 C 6.681233 4.355770 4.268530 3.669722 4.344234 19 C 10.415504 8.933357 8.936732 8.922449 9.254770 20 C 7.408752 5.334214 5.287057 4.936520 5.475381 21 C 8.397897 6.367196 6.524128 6.143333 6.765164 22 C 9.284922 7.447078 7.593974 7.342798 7.879500 23 C 9.286149 7.636798 7.628244 7.536891 7.918278 24 C 8.403513 6.804585 6.607666 6.599924 6.859345 25 C 7.418959 5.607442 5.350690 5.237018 5.548706 26 C 3.205145 2.506589 1.523979 2.531173 3.006434 27 C 3.593381 3.568862 2.536984 3.623738 3.675332 28 C 4.221550 4.698875 3.806982 4.768852 4.683666 29 C 4.521240 5.054502 4.348131 5.121316 5.137272 30 C 4.213672 4.367949 3.843129 4.414485 4.679720 31 C 3.557993 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181546 6.618921 7.568533 33 H 1.081515 2.856766 3.538042 4.810388 5.840140 34 H 4.350126 2.645668 1.931016 2.509190 3.071335 35 H 4.876535 2.762283 2.165304 1.092975 2.159884 36 H 8.138757 5.719087 5.868506 4.950108 5.679100 37 H 8.633200 6.514459 6.807182 6.304192 7.042456 38 H 10.123807 8.306776 8.554075 8.274226 8.860567 39 H 8.658523 7.269064 6.956817 7.080161 7.202009 40 H 6.865653 5.126992 4.638782 4.612711 4.771572 41 H 3.907235 3.820871 2.739721 3.875050 3.818978 42 H 5.344878 6.099528 5.431068 6.173095 6.106332 43 H 4.866546 5.044453 4.688199 5.085142 5.396910 44 H 2.735789 1.091203 2.188984 2.810386 4.234233 45 H 3.311973 1.091438 2.178579 2.765563 4.189096 46 H 6.001805 4.198311 2.769944 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788119 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939391 3.765114 2.454975 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319310 6.777349 27 C 4.886683 7.252464 6.585222 10.595950 7.417493 28 C 6.136733 8.537698 7.935275 11.943189 8.798844 29 C 6.574811 8.974352 8.560526 12.967556 9.573614 30 C 5.854530 8.179448 7.946959 12.750074 9.092423 31 C 4.506643 6.814086 6.585688 11.490381 7.752084 32 H 6.803349 8.041420 7.146022 9.020397 7.254935 33 H 5.688016 7.593431 7.199362 11.312035 8.078412 34 H 2.488812 4.244437 3.228609 7.126991 3.829417 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734849 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685803 4.597539 2.150716 41 H 4.924846 7.180330 6.336997 9.863354 6.983876 42 H 7.639941 10.041094 9.638631 13.992613 10.647017 43 H 6.488368 8.720212 8.631103 13.624534 9.850646 44 H 3.342804 5.069541 4.941389 9.816868 6.063085 45 H 2.571804 3.923438 3.505987 8.053145 4.429674 46 H 2.756897 4.791141 4.174001 8.553702 5.068464 47 H 2.695053 4.494729 4.395787 9.426820 5.581143 48 H 3.437681 5.711745 5.399111 10.229151 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038162 9.086515 9.048288 7.955107 6.740177 27 C 8.738880 9.656883 9.422248 8.215531 7.123204 28 C 10.120792 11.042762 10.790443 9.565370 8.493532 29 C 10.854717 11.875765 11.752168 10.585385 9.433407 30 C 10.305484 11.423932 11.461636 10.391003 9.153365 31 C 8.942553 10.082161 10.175555 9.153893 7.886947 32 H 8.055132 8.510786 8.220235 7.432507 6.915446 33 H 9.090212 10.064957 10.129842 9.235386 8.168682 34 H 5.154730 6.041341 5.872644 4.756462 3.573450 35 H 6.798245 8.069777 8.394588 7.545732 6.169670 36 H 2.924832 4.245392 5.261211 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129832 8.761531 7.499742 6.508675 42 H 11.934009 12.945455 12.795729 11.609569 10.477824 43 H 11.013547 12.184052 12.307450 11.285935 10.016276 44 H 7.009726 8.170515 8.489861 7.732968 6.498088 45 H 5.365027 6.456336 6.741788 6.029321 4.846840 46 H 6.425255 7.410915 7.280191 6.125136 4.893752 47 H 6.780482 7.934146 8.075837 7.110696 5.798446 48 H 7.825596 8.926426 8.915801 7.805234 6.523421 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532926 5.462882 6.244179 7.014361 7.069408 33 H 3.045290 3.540252 3.908274 3.884774 3.429499 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969788 5.021803 4.066062 36 H 7.287356 8.326457 9.605251 10.008534 9.167159 37 H 8.326593 9.166114 10.530099 11.147946 10.474992 38 H 10.060469 10.675852 12.061971 12.863588 12.365144 39 H 8.191650 8.269831 9.571518 10.685951 10.631860 40 H 5.930657 6.197874 7.548661 8.540463 8.353497 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990771 4.917901 4.969563 4.035298 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347400 3.694106 4.800147 5.516441 5.289834 47 H 4.007579 4.730946 5.656622 5.990079 5.435395 48 H 2.667838 3.178190 3.938665 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375631 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967831 4.926371 0.000000 35 H 2.796748 7.125198 4.719856 3.514823 0.000000 36 H 7.805882 8.862625 8.517767 5.285143 5.201968 37 H 9.093479 8.520094 9.255181 5.683770 6.805543 38 H 11.009756 9.279391 10.905215 7.065396 8.938873 39 H 9.467433 7.467850 9.521410 5.037089 8.088459 40 H 7.143379 6.521187 7.581843 2.782683 5.628296 41 H 3.371846 5.124620 4.129552 3.185817 4.516368 42 H 3.388286 7.772663 4.646788 6.937084 6.028551 43 H 2.134559 7.862601 3.941954 6.556737 4.534207 44 H 2.799894 5.165124 2.693937 3.631327 2.579786 45 H 4.099205 4.604735 3.798464 2.526324 3.094648 46 H 4.288396 7.320202 6.177645 2.623576 3.062939 47 H 4.441999 8.546110 6.759285 3.893376 2.514761 48 H 3.111584 7.776567 5.647258 3.725136 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479162 0.000000 41 H 8.257103 8.866404 10.171780 7.449323 5.535825 42 H 11.070745 12.231030 13.937623 11.671121 9.565552 43 H 9.656040 11.097361 13.092054 11.581040 9.260703 44 H 5.955536 7.009239 8.973131 8.261362 6.070387 45 H 4.829130 5.474908 7.277791 6.601042 4.538379 46 H 5.804350 6.860892 8.438113 6.353266 4.009159 47 H 5.388517 6.968765 8.867407 7.527465 5.133022 48 H 6.710711 8.105401 9.918123 8.070721 5.680601 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966883 4.506967 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522592 6.479427 6.126630 4.755403 4.377772 47 H 4.895918 6.910538 6.020040 4.915168 4.848637 48 H 3.518306 5.183452 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902058250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000004 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 -0.000002944 -0.000001251 2 9 -0.000000990 -0.000001309 -0.000000270 3 9 0.000001010 0.000002857 0.000000897 4 8 0.000000409 0.000000856 0.000000223 5 7 -0.000001980 0.000000842 0.000000770 6 7 -0.000002052 0.000001418 0.000001279 7 7 -0.000003012 0.000002057 0.000001621 8 7 0.000000578 -0.000000860 -0.000000474 9 7 0.000001280 0.000001279 0.000000135 10 6 -0.000002566 0.000002223 0.000001688 11 6 -0.000002505 0.000001208 0.000001093 12 6 -0.000001422 -0.000000289 0.000000289 13 6 -0.000000088 -0.000000027 0.000000011 14 6 0.000000532 -0.000001107 -0.000000594 15 6 0.000001849 -0.000000870 -0.000000864 16 6 0.000000397 -0.000001491 -0.000000811 17 6 0.000000227 -0.000002654 -0.000001144 18 6 0.000000467 -0.000001524 -0.000000652 19 6 0.000001297 0.000000673 0.000000161 20 6 0.000000619 -0.000000915 -0.000000550 21 6 0.000000216 -0.000001428 -0.000000721 22 6 0.000000276 -0.000000825 -0.000000437 23 6 0.000000898 0.000000259 -0.000000242 24 6 0.000001391 0.000000751 -0.000000196 25 6 0.000001123 0.000000209 -0.000000231 26 6 -0.000000009 0.000000382 0.000000192 27 6 0.000000498 0.000001457 0.000000460 28 6 0.000000520 0.000001830 0.000000595 29 6 0.000000066 0.000001157 0.000000469 30 6 -0.000000443 0.000000090 0.000000158 31 6 -0.000000485 -0.000000251 0.000000011 32 1 -0.000002789 0.000002923 0.000001990 33 1 -0.000002523 0.000000758 0.000001082 34 1 0.000000505 0.000000549 0.000000087 35 1 0.000000113 -0.000001734 -0.000000742 36 1 0.000000032 -0.000003275 -0.000001360 37 1 -0.000000257 -0.000002255 -0.000000846 38 1 0.000000073 -0.000001270 -0.000000522 39 1 0.000001846 0.000001564 0.000000150 40 1 0.000001529 0.000000566 -0.000000185 41 1 0.000000853 0.000002005 0.000000585 42 1 0.000000110 0.000001479 0.000000581 43 1 -0.000000807 -0.000000471 0.000000034 44 1 -0.000001831 -0.000000885 0.000000130 45 1 -0.000001471 -0.000000571 0.000000189 46 1 0.000002242 -0.000000199 -0.000000710 47 1 0.000002265 -0.000001626 -0.000001293 48 1 0.000001928 -0.000000612 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001240 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 0.000000041 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= -1.23D-11 DEPred=-5.08D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.94612826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23791 D6 -0.88182 -0.00000 0.00000 -0.00001 -0.00001 -0.88182 D7 -2.98004 -0.00000 0.00000 -0.00001 -0.00001 -2.98005 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 0.00000 0.00000 -0.00000 -0.00000 -3.07927 D13 0.07109 -0.00000 0.00000 -0.00000 -0.00000 0.07108 D14 -1.57163 -0.00000 0.00000 -0.00003 -0.00003 -1.57166 D15 2.57337 -0.00000 0.00000 -0.00003 -0.00003 2.57335 D16 0.52076 -0.00000 0.00000 -0.00003 -0.00003 0.52074 D17 1.49335 -0.00000 0.00000 -0.00003 -0.00003 1.49332 D18 -0.64483 -0.00000 0.00000 -0.00003 -0.00003 -0.64486 D19 -2.69744 -0.00000 0.00000 -0.00003 -0.00003 -2.69747 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 0.00001 0.00001 -3.12763 D28 0.01259 -0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D30 0.94850 -0.00000 0.00000 -0.00002 -0.00002 0.94848 D31 3.07546 -0.00000 0.00000 -0.00002 -0.00002 3.07544 D32 -1.09210 -0.00000 0.00000 -0.00002 -0.00002 -1.09212 D33 3.06905 -0.00000 0.00000 -0.00002 -0.00002 3.06903 D34 -1.08717 -0.00000 0.00000 -0.00002 -0.00002 -1.08719 D35 1.02845 -0.00000 0.00000 -0.00002 -0.00002 1.02843 D36 -1.10899 -0.00000 0.00000 -0.00002 -0.00002 -1.10901 D37 1.01797 -0.00000 0.00000 -0.00002 -0.00002 1.01795 D38 3.13359 -0.00000 0.00000 -0.00002 -0.00002 3.13358 D39 -1.01008 0.00000 0.00000 -0.00001 -0.00001 -1.01009 D40 1.11298 -0.00000 0.00000 -0.00001 -0.00001 1.11297 D41 -3.10543 0.00000 0.00000 -0.00001 -0.00001 -3.10543 D42 -3.12566 -0.00000 0.00000 -0.00001 -0.00001 -3.12566 D43 -1.00260 -0.00000 0.00000 -0.00001 -0.00001 -1.00260 D44 1.06218 -0.00000 0.00000 -0.00001 -0.00001 1.06218 D45 1.05311 0.00000 0.00000 -0.00001 -0.00001 1.05310 D46 -3.10701 -0.00000 0.00000 -0.00001 -0.00001 -3.10702 D47 -1.04223 0.00000 0.00000 -0.00001 -0.00001 -1.04224 D48 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D49 -3.13078 -0.00000 0.00000 -0.00000 -0.00000 -3.13078 D50 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 D51 -1.06181 -0.00000 0.00000 -0.00000 -0.00000 -1.06181 D52 -2.12289 0.00000 0.00000 -0.00000 -0.00000 -2.12289 D53 1.05024 0.00000 0.00000 -0.00000 -0.00000 1.05024 D54 1.01287 -0.00000 0.00000 -0.00000 -0.00000 1.01287 D55 3.10672 -0.00000 0.00000 -0.00000 -0.00000 3.10671 D56 -1.08303 -0.00000 0.00000 -0.00000 -0.00000 -1.08303 D57 -1.11984 0.00000 0.00000 -0.00000 -0.00000 -1.11985 D58 0.97401 0.00000 0.00000 -0.00000 -0.00000 0.97400 D59 3.06745 0.00000 0.00000 -0.00000 -0.00000 3.06744 D60 3.09463 -0.00000 0.00000 -0.00000 -0.00000 3.09463 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99874 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.35101 0.00000 0.00000 0.00003 0.00003 2.35103 D64 -0.81297 0.00000 0.00000 0.00002 0.00002 -0.81295 D65 -1.79302 0.00000 0.00000 0.00003 0.00003 -1.79299 D66 1.32619 -0.00000 0.00000 0.00002 0.00002 1.32621 D67 0.28800 0.00000 0.00000 0.00003 0.00003 0.28802 D68 -2.87598 -0.00000 0.00000 0.00002 0.00002 -2.87596 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D71 3.10505 -0.00000 0.00000 0.00000 0.00000 3.10505 D72 -0.02256 0.00000 0.00000 0.00000 0.00000 -0.02255 D73 2.86168 0.00000 0.00000 0.00002 0.00002 2.86170 D74 -0.28106 0.00000 0.00000 0.00002 0.00002 -0.28104 D75 -0.29456 0.00000 0.00000 0.00002 0.00002 -0.29454 D76 2.84589 0.00000 0.00000 0.00002 0.00002 2.84590 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12913 D78 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D79 -0.01132 0.00000 0.00000 0.00000 0.00000 -0.01132 D80 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D81 -3.13256 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D82 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D83 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D84 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 0.00000 -0.00000 -0.00000 -3.11656 D88 0.01583 -0.00000 0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D90 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D91 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D92 -3.13151 0.00000 0.00000 -0.00000 -0.00000 -3.13151 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D94 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D95 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.564418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947805 6.665225 2 9 0 -2.011088 10.803300 2.889618 3 9 0 2.350919 9.528672 -0.056997 4 8 0 1.107003 8.410700 4.442769 5 7 0 1.134005 11.171110 5.057327 6 7 0 2.182977 10.901953 5.860227 7 7 0 2.700937 12.556588 4.412191 8 7 0 -0.483141 7.355965 6.490742 9 7 0 3.712783 4.224515 12.038973 10 6 0 3.095355 11.756902 5.438448 11 6 0 1.461385 12.153678 4.198999 12 6 0 -0.086781 10.393101 5.138050 13 6 0 -0.044961 9.172885 4.182938 14 6 0 -1.330295 8.308151 4.366304 15 6 0 -1.303755 7.079574 3.447139 16 6 0 -1.463347 7.861027 5.798933 17 6 0 -2.194676 7.256118 8.036022 18 6 0 -0.876023 7.013157 7.769758 19 6 0 2.938103 4.697860 11.320203 20 6 0 0.107445 6.424300 8.696807 21 6 0 -0.143029 6.371679 10.074287 22 6 0 0.779578 5.803380 10.938313 23 6 0 1.975754 5.285415 10.427480 24 6 0 2.242402 5.340047 9.055141 25 6 0 1.310152 5.907436 8.199183 26 6 0 0.061335 9.664372 2.744309 27 6 0 1.175560 9.352822 1.966130 28 6 0 1.266252 9.841957 0.672074 29 6 0 0.287206 10.640513 0.103480 30 6 0 -0.829299 10.957353 0.870820 31 6 0 -0.919831 10.467443 2.162857 32 1 0 4.075957 11.809838 5.889692 33 1 0 0.773277 12.537852 3.458329 34 1 0 0.973099 7.974699 5.303976 35 1 0 -2.195480 8.928521 4.118941 36 1 0 -2.751179 7.051695 8.938608 37 1 0 -1.057140 6.792125 10.479401 38 1 0 0.584340 5.765779 12.003935 39 1 0 3.171378 4.937334 8.667605 40 1 0 1.505791 5.947223 7.133922 41 1 0 1.965739 8.735898 2.374016 42 1 0 0.400647 11.001987 -0.911404 43 1 0 -1.628462 11.578206 0.483456 44 1 0 -0.935157 11.038203 4.903903 45 1 0 -0.171160 10.053155 6.171759 46 1 0 -0.415911 6.478999 3.655719 47 1 0 -2.191698 6.465514 3.611388 48 1 0 -1.283297 7.386204 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660340 4.226028 4.800529 0.000000 5 N 5.455340 3.837429 5.507703 2.828122 0.000000 6 N 5.988023 5.140471 6.076813 3.061577 1.348124 7 N 7.641831 5.253135 5.409661 4.441840 2.188842 8 N 2.555499 5.214099 7.458246 2.799146 4.384651 9 N 9.343797 12.639375 13.277848 9.056299 10.180798 10 C 7.260733 5.786334 5.976548 4.017709 2.082138 11 C 6.583851 3.949186 5.078920 3.767611 1.345119 12 C 4.072414 2.987754 5.803287 2.416289 1.449873 13 C 4.022152 2.862968 4.883019 1.405511 2.479399 14 C 2.842660 2.978230 5.882737 2.440652 3.840159 15 C 3.723318 3.831095 5.624384 2.928298 5.027529 16 C 1.734084 4.173860 7.184816 2.957705 4.272337 17 C 1.716941 6.253134 9.556354 5.014541 5.939689 18 C 2.539520 6.282461 8.831708 4.117569 5.355937 19 C 8.188672 11.525869 12.374257 8.027279 9.185932 20 C 3.984498 7.575439 9.555071 4.800182 6.068924 21 C 4.696626 8.645715 10.900885 6.118348 7.059408 22 C 6.071653 9.877678 11.715108 7.006955 7.970203 23 C 6.755330 10.156837 11.316813 6.807269 8.011772 24 C 6.293540 9.271084 10.029328 5.656149 7.156281 25 C 4.977573 7.949315 9.075299 4.518656 6.132581 26 C 5.240894 2.369221 3.620487 2.355819 2.961576 27 C 6.417438 3.620973 2.346366 2.650667 3.586558 28 C 7.575785 4.072179 1.343947 4.036335 4.584167 29 C 7.802000 3.615414 2.349650 4.947076 5.053632 30 C 6.869158 2.344334 3.607736 4.795157 4.628941 31 C 5.549285 1.353449 4.062862 3.679164 3.618196 32 H 8.066233 6.860444 6.598682 4.739453 3.123442 33 H 6.731472 3.329383 4.888931 4.256040 2.134222 34 H 4.164954 4.768175 5.749196 0.974529 3.209948 35 H 2.834520 2.249451 6.202289 3.358482 4.122529 36 H 2.452787 7.156295 10.634272 6.078243 6.865025 37 H 4.417688 8.637382 11.406982 6.613942 7.305854 38 H 6.771035 10.732365 12.757204 8.027454 8.819019 39 H 7.120635 9.728960 9.893039 5.845952 7.486318 40 H 4.918575 7.346022 8.077768 3.670158 5.633778 41 H 6.582427 4.511669 2.585861 2.263387 3.717821 42 H 8.834459 4.505964 2.589252 5.990064 6.015993 43 H 7.292130 2.556657 4.508675 5.761252 5.358848 44 H 4.094519 2.295682 6.139016 3.359589 2.079095 45 H 3.531367 3.836732 6.740428 2.705691 2.048228 46 H 4.207415 4.672374 5.544377 2.582670 5.136404 47 H 3.481100 4.401131 6.593584 3.918720 5.940847 48 H 4.619293 3.528025 4.881541 3.307605 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481045 6.442453 0.000000 9 N 9.225257 11.340859 7.628540 0.000000 10 C 1.319571 1.359510 5.768985 10.034191 0.000000 11 C 2.201634 1.320710 5.661388 11.375658 2.088905 12 C 2.435626 3.602626 3.348294 10.005542 3.475080 13 C 3.281263 4.363709 2.969707 10.016201 4.256176 14 C 4.615484 5.856804 2.477410 10.048809 5.712246 15 C 5.708842 6.853216 3.164382 10.350682 6.722713 16 C 4.748333 6.427488 1.301726 8.885642 6.007458 17 C 6.098364 8.074290 2.308076 7.753213 7.415448 18 C 5.303444 7.402535 1.381215 6.860019 6.611351 19 C 8.298935 10.465968 6.487999 1.157935 9.189660 20 C 5.692398 7.917645 2.466479 5.385869 6.926843 21 C 6.609991 8.854410 3.731795 4.830899 7.808890 22 C 7.331571 9.585808 4.877076 3.508270 8.429457 23 C 7.242116 9.464648 5.082446 2.596090 8.247672 24 C 6.414499 8.593353 4.250724 3.508515 7.415121 25 C 5.583703 7.777327 2.869305 4.832064 6.710056 26 C 3.967609 4.256083 4.434067 11.371715 4.565342 27 C 4.310301 4.309769 5.216401 11.584438 4.639204 28 C 5.374097 4.839010 6.564863 12.913077 5.452610 29 C 6.066501 5.297398 7.223489 13.976966 6.131387 30 C 5.828470 5.249898 6.683812 13.809028 6.074983 31 C 4.846315 4.746998 5.348138 12.568728 5.339843 32 H 2.099642 2.152052 6.401845 9.771523 1.080743 33 H 3.229944 2.150832 6.134008 12.303646 3.150048 34 H 3.215904 4.977390 1.977847 8.181071 4.339022 35 H 5.108562 6.101128 3.321216 10.943590 6.142782 36 H 6.974727 8.973175 3.350914 7.706362 8.280824 37 H 6.980387 9.174051 4.069004 5.637113 8.203866 38 H 8.165847 10.403348 5.836395 3.487675 9.236036 39 H 6.665957 8.739731 4.893263 3.488173 7.545842 40 H 5.160448 7.247061 2.520731 5.647837 6.257293 41 H 4.110068 4.392305 4.984843 10.808151 4.448959 42 H 7.002978 6.004063 8.298573 14.987215 6.939162 43 H 6.625260 5.927553 7.431457 14.701552 6.848236 44 H 3.264335 3.970951 4.035003 10.905911 4.128837 45 H 2.521799 4.196689 2.733846 9.136862 3.756410 46 H 5.583601 6.871978 2.968324 9.612896 6.585087 47 H 6.623975 7.853683 3.464498 10.531341 7.699991 48 H 6.029583 6.830817 4.169387 11.308705 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339829 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827334 3.914035 2.551061 1.534591 0.000000 16 C 5.435135 2.956873 2.518775 1.506668 2.483359 17 C 7.216344 4.762576 4.810565 3.914174 4.677901 18 C 6.681223 4.355779 4.268532 3.669723 4.344237 19 C 10.415444 8.933349 8.936726 8.922451 9.254785 20 C 7.408725 5.334216 5.287056 4.936522 5.475389 21 C 8.397897 6.367216 6.524137 6.143337 6.765167 22 C 9.284907 7.447091 7.593979 7.342802 7.879507 23 C 9.286097 7.636792 7.628239 7.536892 7.918292 24 C 8.403432 6.804561 6.607651 6.599924 6.859364 25 C 7.418887 5.607419 5.350674 5.237017 5.548724 26 C 3.205138 2.506588 1.523979 2.531173 3.006430 27 C 3.593354 3.568860 2.536984 3.623739 3.675330 28 C 4.221532 4.698873 3.806981 4.768853 4.683662 29 C 4.521243 5.054500 4.348131 5.121317 5.137266 30 C 4.213692 4.367948 3.843129 4.414486 4.679712 31 C 3.558012 3.090513 2.553821 3.112266 3.643410 32 H 3.132516 4.460998 5.181554 6.618919 7.568538 33 H 1.081515 2.856767 3.538018 4.810385 5.840119 34 H 4.350087 2.645666 1.931016 2.509192 3.071345 35 H 4.876547 2.762280 2.165304 1.092975 2.159884 36 H 8.138785 5.719113 5.868514 4.950107 5.679088 37 H 8.633230 6.514496 6.807200 6.304198 7.042454 38 H 10.123808 8.306798 8.554086 8.274230 8.860571 39 H 8.658414 7.269027 6.956793 7.080159 7.202032 40 H 6.865553 5.126951 4.638754 4.612707 4.771596 41 H 3.907192 3.820870 2.739721 3.875051 3.818978 42 H 5.344883 6.099526 5.431068 6.173096 6.106325 43 H 4.866578 5.044453 4.688199 5.085143 5.396902 44 H 2.735798 1.091202 2.188984 2.810397 4.234238 45 H 3.311976 1.091438 2.178580 2.765556 4.189094 46 H 6.001781 4.198313 2.769943 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239771 2.812162 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227934 0.000000 21 C 4.715936 3.024238 2.501925 3.721203 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758908 2.487245 3.722105 1.400458 26 C 3.861014 6.236305 5.758708 10.319302 6.777347 27 C 4.886682 7.252465 6.585220 10.595939 7.417488 28 C 6.136732 8.537700 7.935274 11.943177 8.798838 29 C 6.574812 8.974357 8.560527 12.967546 9.573611 30 C 5.854533 8.179458 7.946962 12.750066 9.092422 31 C 4.506646 6.814096 6.585692 11.490376 7.752084 32 H 6.803325 8.041390 7.145971 9.020277 7.254861 33 H 5.688023 7.593466 7.199365 11.311985 8.078397 34 H 2.488809 4.244436 3.228605 7.126984 3.829412 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601550 2.936635 37 H 4.818127 2.734846 2.724670 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185300 5.879643 4.636446 2.673583 3.405819 40 H 3.776323 4.027462 2.685803 4.597540 2.150716 41 H 4.924844 7.180329 6.336993 9.863342 6.983869 42 H 7.639942 10.041099 9.638631 13.992602 10.647014 43 H 6.488373 8.720224 8.631108 13.624528 9.850648 44 H 3.342830 5.069588 4.941418 9.816873 6.063105 45 H 2.571803 3.923457 3.505997 8.053147 4.429681 46 H 2.756898 4.791135 4.174008 8.553724 5.068477 47 H 2.695051 4.494713 4.395787 9.426838 5.581150 48 H 3.437680 5.711736 5.399114 10.229168 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038170 9.086519 9.048281 7.955089 6.740161 27 C 8.738885 9.656884 9.422238 8.215510 7.123184 28 C 10.120796 11.042763 10.790432 9.565348 8.493513 29 C 10.854724 11.875769 11.752159 10.585366 9.433390 30 C 10.305493 11.423937 11.461631 10.390987 9.153351 31 C 8.942563 10.082167 10.175550 9.153878 7.886933 32 H 8.055076 8.510712 8.220126 7.432374 6.915329 33 H 9.090226 10.064954 10.129801 9.235315 8.168620 34 H 5.154734 6.041343 5.872636 4.756444 3.573430 35 H 6.798246 8.069778 8.394587 7.545729 6.169667 36 H 2.924831 4.245392 5.261215 5.280073 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326500 9.129831 8.761520 7.499719 6.508653 42 H 11.934016 12.945458 12.795720 11.609550 10.477807 43 H 11.013559 12.184060 12.307446 11.285921 10.016264 44 H 7.009763 8.170544 8.489869 7.732958 6.498081 45 H 5.365052 6.456355 6.741791 6.029308 4.846826 46 H 6.425263 7.410927 7.280210 6.125162 4.893776 47 H 6.780480 7.934149 8.075853 7.110722 5.798471 48 H 7.825600 8.926434 8.915815 7.805253 6.523438 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532961 5.462928 6.244241 7.014428 7.069466 33 H 3.045255 3.540185 3.908209 3.884736 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743046 4.022255 4.969794 5.021809 4.066067 36 H 7.287363 8.326459 9.605254 10.008540 9.167170 37 H 8.326611 9.166129 10.530114 11.147964 10.475012 38 H 10.060479 10.675859 12.061978 12.863597 12.365156 39 H 8.191623 8.269800 9.571486 10.685922 10.631835 40 H 5.930628 6.197841 7.548630 8.540435 8.353472 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746681 3.990758 4.917884 4.969546 4.035283 45 H 3.457256 4.471179 5.688347 6.113844 5.417627 46 H 3.347391 3.694096 4.800135 5.516427 5.289821 47 H 4.007577 4.730946 5.656621 5.990075 5.435390 48 H 2.667835 3.178192 3.938665 4.280918 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375674 0.000000 33 H 2.971777 4.165241 0.000000 34 H 4.434364 4.967804 4.926328 0.000000 35 H 2.796753 7.125200 4.719873 3.514823 0.000000 36 H 7.805893 8.862596 8.517814 5.285143 5.201968 37 H 9.093499 8.520068 9.255228 5.683782 6.805547 38 H 11.009768 9.279332 10.905230 7.065402 8.938875 39 H 9.467409 7.467688 9.521309 5.037064 8.088454 40 H 7.143355 6.521052 7.581751 2.782646 5.628291 41 H 3.371847 5.124656 4.129474 3.185817 4.516372 42 H 3.388286 7.772737 4.646752 6.937083 6.028557 43 H 2.134559 7.862662 3.941972 6.556737 4.534213 44 H 2.799882 5.165120 2.693952 3.631330 2.579795 45 H 4.099200 4.604726 3.798471 2.526332 3.094631 46 H 4.288386 7.320202 6.177607 2.623590 3.062939 47 H 4.441995 8.546108 6.759274 3.893383 2.514762 48 H 3.111573 7.776587 5.647231 3.725149 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304602 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753792 4.298221 4.959740 2.479161 0.000000 41 H 8.257102 8.866416 10.171785 7.449290 5.535790 42 H 11.070752 12.231047 13.937632 11.671091 9.565524 43 H 9.656055 11.097383 13.092068 11.581017 9.260681 44 H 5.955588 7.009296 8.973170 8.261337 6.070361 45 H 4.829152 5.474948 7.277819 6.601017 4.538347 46 H 5.804341 6.860894 8.438122 6.353297 4.009192 47 H 5.388497 6.968752 8.867404 7.527499 5.133059 48 H 6.710700 8.105400 9.918128 8.070745 5.680623 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485102 5.966865 4.506954 0.000000 45 H 4.552401 7.169271 6.066820 1.778053 0.000000 46 H 3.522587 6.479413 6.126617 4.755410 4.377779 47 H 4.895919 6.910534 6.020034 4.915178 4.848632 48 H 3.518314 5.183445 4.621818 4.442185 4.752203 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906969772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000003 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000002939 -0.000001223 2 9 -0.000000997 -0.000001308 -0.000000271 3 9 0.000000987 0.000002878 0.000000895 4 8 0.000000672 0.000000810 0.000000379 5 7 -0.000002247 0.000000963 0.000000837 6 7 -0.000001876 0.000001198 0.000001242 7 7 -0.000003179 0.000002193 0.000001746 8 7 0.000000725 -0.000000972 -0.000000521 9 7 0.000001293 0.000001199 0.000000189 10 6 -0.000002466 0.000002322 0.000001520 11 6 -0.000002434 0.000001043 0.000001116 12 6 -0.000001236 -0.000000282 0.000000201 13 6 -0.000000227 -0.000000178 0.000000315 14 6 0.000000836 -0.000000764 -0.000000525 15 6 0.000001554 -0.000000994 -0.000000892 16 6 0.000000030 -0.000001567 -0.000000661 17 6 0.000000105 -0.000002551 -0.000001067 18 6 0.000000424 -0.000001494 -0.000000845 19 6 0.000000994 0.000000944 -0.000000192 20 6 0.000000474 -0.000000806 -0.000000494 21 6 0.000000176 -0.000001428 -0.000000486 22 6 0.000000257 -0.000000760 -0.000000468 23 6 0.000001086 0.000000109 -0.000000029 24 6 0.000001215 0.000000798 -0.000000310 25 6 0.000001635 -0.000000014 -0.000000314 26 6 0.000000016 0.000000467 -0.000000110 27 6 0.000000539 0.000001364 0.000000516 28 6 0.000000543 0.000001830 0.000000513 29 6 0.000000049 0.000001243 0.000000401 30 6 -0.000000391 0.000000068 0.000000250 31 6 -0.000000535 -0.000000261 -0.000000208 32 1 -0.000002754 0.000002895 0.000002007 33 1 -0.000002458 0.000000890 0.000001134 34 1 0.000000437 0.000000595 0.000000011 35 1 0.000000119 -0.000001785 -0.000000739 36 1 0.000000063 -0.000003297 -0.000001317 37 1 -0.000000240 -0.000002225 -0.000000803 38 1 0.000000020 -0.000001253 -0.000000494 39 1 0.000001891 0.000001531 0.000000104 40 1 0.000001555 0.000000531 -0.000000170 41 1 0.000000791 0.000002033 0.000000627 42 1 0.000000136 0.000001465 0.000000590 43 1 -0.000000861 -0.000000465 0.000000071 44 1 -0.000001947 -0.000001014 0.000000251 45 1 -0.000001517 -0.000000531 0.000000140 46 1 0.000002310 -0.000000187 -0.000000699 47 1 0.000002359 -0.000001602 -0.000001337 48 1 0.000001961 -0.000000694 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000082 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= 2.00D-11 DEPred=-1.56D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.93568180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34866 0.65134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 -0.00000 0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.867280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947818 6.665228 2 9 0 -2.011085 10.803296 2.889619 3 9 0 2.350927 9.528678 -0.056993 4 8 0 1.107011 8.410702 4.442773 5 7 0 1.133995 11.171121 5.057324 6 7 0 2.182984 10.901964 5.860204 7 7 0 2.700903 12.556623 4.412179 8 7 0 -0.483139 7.355957 6.490741 9 7 0 3.712768 4.224489 12.038973 10 6 0 3.095346 11.756928 5.438420 11 6 0 1.461352 12.153702 4.199002 12 6 0 -0.086781 10.393098 5.138054 13 6 0 -0.044955 9.172883 4.182940 14 6 0 -1.330287 8.308145 4.366303 15 6 0 -1.303740 7.079566 3.447141 16 6 0 -1.463343 7.861024 5.798932 17 6 0 -2.194672 7.256130 8.036026 18 6 0 -0.876021 7.013158 7.769759 19 6 0 2.938091 4.697839 11.320204 20 6 0 0.107445 6.424295 8.696808 21 6 0 -0.143017 6.371703 10.074291 22 6 0 0.779587 5.803399 10.938317 23 6 0 1.975746 5.285400 10.427481 24 6 0 2.242382 5.340004 9.055139 25 6 0 1.310136 5.907398 8.199180 26 6 0 0.061341 9.664371 2.744311 27 6 0 1.175567 9.352824 1.966133 28 6 0 1.266260 9.841961 0.672077 29 6 0 0.287213 10.640516 0.103484 30 6 0 -0.829294 10.957353 0.870822 31 6 0 -0.919826 10.467441 2.162859 32 1 0 4.075955 11.809868 5.889649 33 1 0 0.773227 12.537881 3.458350 34 1 0 0.973105 7.974696 5.303978 35 1 0 -2.195473 8.928512 4.118935 36 1 0 -2.751173 7.051714 8.938614 37 1 0 -1.057114 6.792178 10.479408 38 1 0 0.584359 5.765821 12.003942 39 1 0 3.171346 4.937264 8.667599 40 1 0 1.505764 5.947164 7.133917 41 1 0 1.965747 8.735902 2.374020 42 1 0 0.400654 11.001990 -0.911400 43 1 0 -1.628458 11.578204 0.483458 44 1 0 -0.935166 11.038190 4.903915 45 1 0 -0.171150 10.053148 6.171763 46 1 0 -0.415895 6.478995 3.655726 47 1 0 -2.191681 6.465504 3.611388 48 1 0 -1.283278 7.386193 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226028 4.800530 0.000000 5 N 5.455328 3.837417 5.507702 2.828129 0.000000 6 N 5.988025 5.140459 6.076787 3.061571 1.348124 7 N 7.641818 5.253110 5.409661 4.441856 2.188842 8 N 2.555499 5.214100 7.458248 2.799149 4.384664 9 N 9.343796 12.639378 13.277855 9.056302 10.180824 10 C 7.260732 5.786314 5.976523 4.017713 2.082138 11 C 6.583831 3.949164 5.078937 3.767630 1.345119 12 C 4.072399 2.987753 5.803289 2.416289 1.449873 13 C 4.022147 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723328 3.831101 5.624384 2.928297 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272340 17 C 1.716941 6.253127 9.556354 5.014540 5.939683 18 C 2.539520 6.282458 8.831709 4.117570 5.355943 19 C 8.188671 11.525871 12.374263 8.027282 9.185957 20 C 3.984497 7.575438 9.555074 4.800183 6.068937 21 C 4.696626 8.645705 10.900880 6.118340 7.059400 22 C 6.071652 9.877670 11.715104 7.006949 7.970202 23 C 6.755329 10.156838 11.316818 6.807272 8.011794 24 C 6.293538 9.271093 10.029343 5.656162 7.156323 25 C 4.977572 7.949325 9.075313 4.518671 6.132622 26 C 5.240890 2.369222 3.620487 2.355820 2.961572 27 C 6.417435 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584163 29 C 7.801996 3.615414 2.349650 4.947077 5.053624 30 C 6.869152 2.344334 3.607736 4.795158 4.628931 31 C 5.549278 1.353449 4.062862 3.679165 3.618187 32 H 8.066238 6.860424 6.598644 4.739452 3.123442 33 H 6.731443 3.329359 4.888975 4.256067 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209962 35 H 2.834520 2.249451 6.202285 3.358483 4.122527 36 H 2.452788 7.156287 10.634272 6.078242 6.865017 37 H 4.417688 8.637363 11.406969 6.613927 7.305826 38 H 6.771035 10.732352 12.757195 8.027443 8.819006 39 H 7.120634 9.728976 9.893062 5.845973 7.486378 40 H 4.918573 7.346040 8.077792 3.670188 5.633842 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834455 4.505964 2.589252 5.990065 6.015984 43 H 7.292122 2.556657 4.508675 5.761253 5.358835 44 H 4.094488 2.295684 6.139027 3.359589 2.079094 45 H 3.531358 3.836737 6.740426 2.705686 2.048228 46 H 4.207423 4.672379 5.544380 2.582669 5.136407 47 H 3.481115 4.401137 6.593584 3.918720 5.940849 48 H 4.619302 3.528035 4.881540 3.307603 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442473 0.000000 9 N 9.225297 11.340913 7.628539 0.000000 10 C 1.319571 1.359510 5.769010 10.034248 0.000000 11 C 2.201634 1.320710 5.661401 11.375695 2.088905 12 C 2.435626 3.602626 3.348296 10.005548 3.475080 13 C 3.281257 4.363712 2.969708 10.016204 4.256173 14 C 4.615485 5.856804 2.477409 10.048806 5.712246 15 C 5.708839 6.853219 3.164376 10.350671 6.722712 16 C 4.748344 6.427493 1.301726 8.885641 6.007468 17 C 6.098375 8.074288 2.308077 7.753211 7.415458 18 C 5.303464 7.402549 1.381215 6.860018 6.611373 19 C 8.298973 10.466019 6.487998 1.157935 9.189714 20 C 5.692425 7.917670 2.466478 5.385868 6.926876 21 C 6.609998 8.854413 3.731793 4.830899 7.808901 22 C 7.331584 9.585821 4.877074 3.508269 8.429479 23 C 7.242152 9.464692 5.082445 2.596090 8.247721 24 C 6.414557 8.593422 4.250726 3.508515 7.415195 25 C 5.583759 7.777390 2.869307 4.832063 6.710124 26 C 3.967593 4.256076 4.434069 11.371718 4.565326 27 C 4.310280 4.309770 5.216403 11.584443 4.639186 28 C 5.374072 4.839003 6.564865 12.913083 5.452585 29 C 6.066476 5.297379 7.223490 13.976972 6.131357 30 C 5.828449 5.249872 6.683813 13.809032 6.074954 31 C 4.846297 4.746978 5.348138 12.568731 5.339820 32 H 2.099642 2.152052 6.401872 9.771595 1.080743 33 H 3.229944 2.150831 6.134019 12.303678 3.150048 34 H 3.215912 4.977413 1.977850 8.181074 4.339039 35 H 5.108563 6.101121 3.321217 10.943590 6.142780 36 H 6.974736 8.973169 3.350915 7.706358 8.280832 37 H 6.980375 9.174028 4.069001 5.637113 8.203854 38 H 8.165849 10.403346 5.836393 3.487675 9.236043 39 H 6.666031 8.739825 4.893266 3.488172 7.545938 40 H 5.160525 7.247148 2.520736 5.647836 6.257382 41 H 4.110048 4.392317 4.984845 10.808157 4.448948 42 H 7.002951 6.004042 8.298574 14.987221 6.939129 43 H 6.625238 5.927522 7.431458 14.701556 6.848205 44 H 3.264338 3.970949 4.034995 10.905910 4.128838 45 H 2.521805 4.196690 2.733848 9.136861 3.756414 46 H 5.583597 6.871987 2.968315 9.612881 6.585088 47 H 6.623975 7.853685 3.464490 10.531327 7.699991 48 H 6.029575 6.830817 4.169382 11.308694 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216334 4.762563 4.810561 3.914175 4.677906 18 C 6.681228 4.355774 4.268530 3.669722 4.344235 19 C 10.415477 8.933353 8.936728 8.922449 9.254775 20 C 7.408740 5.334214 5.287056 4.936520 5.475383 21 C 8.397889 6.367198 6.524128 6.143333 6.765166 22 C 9.284908 7.447078 7.593972 7.342798 7.879503 23 C 9.286126 7.636795 7.628240 7.536891 7.918283 24 C 8.403485 6.804580 6.607662 6.599924 6.859351 25 C 7.418936 5.607439 5.350687 5.237018 5.548711 26 C 3.205140 2.506589 1.523980 2.531173 3.006432 27 C 3.593369 3.568862 2.536984 3.623738 3.675330 28 C 4.221541 4.698875 3.806982 4.768852 4.683663 29 C 4.521240 5.054502 4.348131 5.121317 5.137269 30 C 4.213679 4.367949 3.843130 4.414485 4.679717 31 C 3.558000 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181548 6.618919 7.568535 33 H 1.081515 2.856767 3.538031 4.810386 5.840130 34 H 4.350109 2.645667 1.931016 2.509190 3.071339 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138770 5.719099 5.868510 4.950108 5.679095 37 H 8.633198 6.514464 6.807182 6.304192 7.042457 38 H 10.123795 8.306777 8.554074 8.274226 8.860569 39 H 8.658488 7.269057 6.956812 7.080161 7.202016 40 H 6.865626 5.126987 4.638778 4.612711 4.771578 41 H 3.907216 3.820871 2.739721 3.875050 3.818977 42 H 5.344879 6.099528 5.431068 6.173096 6.106329 43 H 4.866558 5.044453 4.688200 5.085142 5.396907 44 H 2.735794 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765559 4.189095 46 H 6.001792 4.198311 2.769943 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319306 6.777347 27 C 4.886682 7.252464 6.585220 10.595944 7.417490 28 C 6.136732 8.537699 7.935274 11.943183 8.798840 29 C 6.574812 8.974355 8.560526 12.967551 9.573612 30 C 5.854531 8.179453 7.946961 12.750070 9.092422 31 C 4.506645 6.814091 6.585690 11.490378 7.752084 32 H 6.803339 8.041407 7.146000 9.020345 7.254902 33 H 5.688019 7.593447 7.199363 11.312013 8.078406 34 H 2.488811 4.244436 3.228607 7.126987 3.829413 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924845 7.180329 6.336994 9.863347 6.983872 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720218 8.631105 13.624531 9.850647 44 H 3.342815 5.069561 4.941401 9.816870 6.063093 45 H 2.571804 3.923446 3.505991 8.053146 4.429677 46 H 2.756897 4.791139 4.174004 8.553710 5.068470 47 H 2.695051 4.494721 4.395785 9.426825 5.581144 48 H 3.437681 5.711741 5.399112 10.229157 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038161 9.086513 9.048284 7.955101 6.740173 27 C 8.738878 9.656879 9.422242 8.215523 7.123198 28 C 10.120790 11.042759 10.790437 9.565362 8.493526 29 C 10.854716 11.875763 11.752163 10.585378 9.433402 30 C 10.305484 11.423931 11.461633 10.390998 9.153362 31 C 8.942553 10.082160 10.175552 9.153889 7.886944 32 H 8.055097 8.510744 8.220188 7.432460 6.915406 33 H 9.090211 10.064949 10.129823 9.235361 8.168662 34 H 5.154727 6.041338 5.872639 4.756456 3.573445 35 H 6.798244 8.069776 8.394587 7.545731 6.169670 36 H 2.924834 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129827 8.761524 7.499733 6.508667 42 H 11.934008 12.945453 12.795724 11.609563 10.477819 43 H 11.013549 12.184052 12.307447 11.285931 10.016273 44 H 7.009736 8.170522 8.489864 7.732968 6.498091 45 H 5.365031 6.456338 6.741789 6.029321 4.846841 46 H 6.425259 7.410921 7.280198 6.125144 4.893759 47 H 6.780482 7.934148 8.075841 7.110702 5.798451 48 H 7.825598 8.926430 8.915806 7.805241 6.523427 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244205 7.014390 7.069432 33 H 3.045274 3.540223 3.908246 3.884757 3.429496 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287359 8.326458 9.605253 10.008537 9.167165 37 H 8.326594 9.166114 10.530099 11.147947 10.474995 38 H 10.060468 10.675849 12.061968 12.863587 12.365144 39 H 8.191643 8.269822 9.571509 10.685943 10.631854 40 H 5.930652 6.197866 7.548654 8.540457 8.353493 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347395 3.694100 4.800140 5.516433 5.289827 47 H 4.007579 4.730946 5.656621 5.990078 5.435394 48 H 2.667838 3.178192 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967819 4.926353 0.000000 35 H 2.796750 7.125199 4.719862 3.514823 0.000000 36 H 7.805888 8.862613 8.517789 5.285142 5.201969 37 H 9.093481 8.520065 9.255189 5.683768 6.805542 38 H 11.009756 9.279350 10.905211 7.065393 8.938872 39 H 9.467428 7.467798 9.521377 5.037083 8.088458 40 H 7.143375 6.521149 7.581817 2.782677 5.628296 41 H 3.371846 5.124635 4.129518 3.185816 4.516369 42 H 3.388286 7.772694 4.646772 6.937084 6.028554 43 H 2.134559 7.862626 3.941961 6.556737 4.534210 44 H 2.799889 5.165123 2.693945 3.631328 2.579788 45 H 4.099203 4.604732 3.798468 2.526328 3.094640 46 H 4.288391 7.320200 6.177626 2.623581 3.062939 47 H 4.441999 8.546108 6.759280 3.893378 2.514762 48 H 3.111580 7.776576 5.647246 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866402 10.171776 7.449313 5.535816 42 H 11.070749 12.231031 13.937621 11.671112 9.565545 43 H 9.656048 11.097364 13.092055 11.581034 9.260699 44 H 5.955558 7.009253 8.973139 8.261359 6.070387 45 H 4.829140 5.474913 7.277794 6.601041 4.538379 46 H 5.804347 6.860895 8.438119 6.353275 4.009168 47 H 5.388507 6.968763 8.867408 7.527473 5.133029 48 H 6.710706 8.105401 9.918126 8.070729 5.680608 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479420 6.126624 4.755405 4.377775 47 H 4.895917 6.910537 6.020039 4.915172 4.848635 48 H 3.518309 5.183449 4.621826 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904141781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000006 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3025 2461. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000002973 -0.000001220 2 9 -0.000000966 -0.000001327 -0.000000267 3 9 0.000001037 0.000002856 0.000000873 4 8 0.000000475 0.000000807 0.000000223 5 7 -0.000001925 0.000000635 0.000000906 6 7 -0.000002189 0.000001531 0.000001178 7 7 -0.000002710 0.000002131 0.000001657 8 7 0.000000620 -0.000000816 -0.000000573 9 7 0.000001334 0.000001254 0.000000197 10 6 -0.000002649 0.000002257 0.000001609 11 6 -0.000002535 0.000001112 0.000001241 12 6 -0.000001433 -0.000000252 0.000000298 13 6 -0.000000131 0.000000032 0.000000017 14 6 0.000000550 -0.000001082 -0.000000594 15 6 0.000001822 -0.000000863 -0.000000859 16 6 0.000000414 -0.000001546 -0.000000720 17 6 0.000000086 -0.000002607 -0.000001121 18 6 0.000000440 -0.000001498 -0.000000779 19 6 0.000000862 0.000000934 -0.000000253 20 6 0.000000622 -0.000000899 -0.000000575 21 6 0.000000189 -0.000001489 -0.000000517 22 6 0.000000525 -0.000000987 -0.000000518 23 6 0.000001074 0.000000158 -0.000000104 24 6 0.000001391 0.000000766 0.000000152 25 6 0.000001320 0.000000177 -0.000000279 26 6 -0.000000053 0.000000392 0.000000148 27 6 0.000000485 0.000001460 0.000000458 28 6 0.000000515 0.000001817 0.000000644 29 6 0.000000058 0.000001174 0.000000435 30 6 -0.000000426 0.000000098 0.000000151 31 6 -0.000000474 -0.000000305 0.000000066 32 1 -0.000002808 0.000002937 0.000001972 33 1 -0.000002589 0.000000807 0.000000964 34 1 0.000000486 0.000000564 0.000000099 35 1 0.000000120 -0.000001744 -0.000000752 36 1 0.000000033 -0.000003280 -0.000001349 37 1 -0.000000313 -0.000002291 -0.000000853 38 1 0.000000011 -0.000001301 -0.000000573 39 1 0.000001827 0.000001639 0.000000125 40 1 0.000001542 0.000000614 -0.000000199 41 1 0.000000850 0.000002004 0.000000588 42 1 0.000000113 0.000001479 0.000000577 43 1 -0.000000819 -0.000000464 0.000000034 44 1 -0.000001856 -0.000000908 0.000000165 45 1 -0.000001456 -0.000000551 0.000000143 46 1 0.000002245 -0.000000205 -0.000000709 47 1 0.000002276 -0.000001621 -0.000001306 48 1 0.000001933 -0.000000624 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000096 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= -2.27D-12 DEPred=-2.87D-11 R= 7.93D-02 Trust test= 7.93D-02 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.33658506D-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: 0.35222 0.64778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54191 0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.984466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947812 6.665227 2 9 0 -2.011084 10.803299 2.889621 3 9 0 2.350920 9.528673 -0.056998 4 8 0 1.107008 8.410697 4.442769 5 7 0 1.134004 11.171114 5.057322 6 7 0 2.182988 10.901958 5.860207 7 7 0 2.700919 12.556608 4.412178 8 7 0 -0.483140 7.355962 6.490742 9 7 0 3.712772 4.224501 12.038976 10 6 0 3.095354 11.756916 5.438424 11 6 0 1.461367 12.153691 4.198998 12 6 0 -0.086776 10.393097 5.138053 13 6 0 -0.044957 9.172882 4.182939 14 6 0 -1.330290 8.308148 4.366305 15 6 0 -1.303750 7.079570 3.447141 16 6 0 -1.463345 7.861026 5.798933 17 6 0 -2.194675 7.256125 8.036025 18 6 0 -0.876023 7.013158 7.769759 19 6 0 2.938094 4.697849 11.320206 20 6 0 0.107444 6.424298 8.696809 21 6 0 -0.143030 6.371679 10.074289 22 6 0 0.779575 5.803378 10.938315 23 6 0 1.975748 5.285408 10.427483 24 6 0 2.242397 5.340038 9.055144 25 6 0 1.310150 5.907429 8.199185 26 6 0 0.061338 9.664370 2.744310 27 6 0 1.175563 9.352821 1.966129 28 6 0 1.266254 9.841958 0.672074 29 6 0 0.287208 10.640516 0.103483 30 6 0 -0.829296 10.957355 0.870823 31 6 0 -0.919827 10.467442 2.162860 32 1 0 4.075962 11.809855 5.889657 33 1 0 0.773248 12.537868 3.458340 34 1 0 0.973103 7.974695 5.303976 35 1 0 -2.195476 8.928518 4.118939 36 1 0 -2.751177 7.051707 8.938612 37 1 0 -1.057139 6.792130 10.479404 38 1 0 0.584337 5.765778 12.003938 39 1 0 3.171372 4.937321 8.667608 40 1 0 1.505788 5.947215 7.133924 41 1 0 1.965742 8.735897 2.374015 42 1 0 0.400649 11.001991 -0.911401 43 1 0 -1.628460 11.578208 0.483461 44 1 0 -0.935159 11.038193 4.903914 45 1 0 -0.171145 10.053148 6.171762 46 1 0 -0.415907 6.478995 3.655724 47 1 0 -2.191694 6.465511 3.611389 48 1 0 -1.283289 7.386198 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455337 3.837420 5.507701 2.828128 0.000000 6 N 5.988031 5.140462 6.076795 3.061575 1.348124 7 N 7.641827 5.253117 5.409661 4.441854 2.188842 8 N 2.555499 5.214098 7.458249 2.799148 4.384659 9 N 9.343796 12.639375 13.277856 9.056301 10.180814 10 C 7.260738 5.786320 5.976531 4.017715 2.082138 11 C 6.583842 3.949170 5.078929 3.767625 1.345119 12 C 4.072408 2.987753 5.803288 2.416289 1.449873 13 C 4.022150 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723322 3.831098 5.624386 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272340 17 C 1.716941 6.253129 9.556356 5.014542 5.939689 18 C 2.539520 6.282458 8.831711 4.117571 5.355943 19 C 8.188671 11.525868 12.374264 8.027281 9.185947 20 C 3.984498 7.575437 9.555075 4.800183 6.068933 21 C 4.696625 8.645712 10.900889 6.118350 7.059415 22 C 6.071652 9.877675 11.715113 7.006957 7.970213 23 C 6.755330 10.156836 11.316820 6.807271 8.011785 24 C 6.293540 9.271084 10.029336 5.656152 7.156295 25 C 4.977574 7.949314 9.075306 4.518658 6.132594 26 C 5.240893 2.369221 3.620487 2.355820 2.961573 27 C 6.417437 3.620972 2.346366 2.650668 3.586557 28 C 7.575784 4.072179 1.343947 4.036336 4.584162 29 C 7.801998 3.615414 2.349650 4.947077 5.053625 30 C 6.869154 2.344334 3.607736 4.795158 4.628932 31 C 5.549281 1.353449 4.062862 3.679165 3.618189 32 H 8.066242 6.860430 6.598656 4.739456 3.123442 33 H 6.731456 3.329365 4.888958 4.256059 2.134222 34 H 4.164956 4.768174 5.749198 0.974528 3.209957 35 H 2.834520 2.249450 6.202286 3.358483 4.122527 36 H 2.452788 7.156289 10.634273 6.078244 6.865024 37 H 4.417687 8.637377 11.406985 6.613943 7.305859 38 H 6.771034 10.732362 12.757209 8.027456 8.819028 39 H 7.120636 9.728961 9.893048 5.845955 7.486335 40 H 4.918576 7.346023 8.077776 3.670161 5.633793 41 H 6.582428 4.511668 2.585862 2.263388 3.717823 42 H 8.834457 4.505964 2.589252 5.990066 6.015984 43 H 7.292125 2.556657 4.508675 5.761253 5.358837 44 H 4.094500 2.295684 6.139024 3.359589 2.079095 45 H 3.531368 3.836736 6.740426 2.705686 2.048228 46 H 4.207417 4.672377 5.544383 2.582670 5.136408 47 H 3.481106 4.401133 6.593585 3.918721 5.940849 48 H 4.619297 3.528032 4.881541 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481060 6.442467 0.000000 9 N 9.225283 11.340895 7.628540 0.000000 10 C 1.319571 1.359510 5.769003 10.034229 0.000000 11 C 2.201634 1.320710 5.661396 11.375682 2.088905 12 C 2.435626 3.602626 3.348293 10.005542 3.475080 13 C 3.281260 4.363712 2.969707 10.016202 4.256175 14 C 4.615487 5.856805 2.477410 10.048808 5.712248 15 C 5.708842 6.853219 3.164380 10.350678 6.722715 16 C 4.748343 6.427494 1.301726 8.885642 6.007468 17 C 6.098377 8.074294 2.308076 7.753211 7.415461 18 C 5.303461 7.402547 1.381215 6.860018 6.611369 19 C 8.298960 10.466002 6.487999 1.157935 9.189696 20 C 5.692418 7.917664 2.466479 5.385868 6.926867 21 C 6.610013 8.854428 3.731795 4.830898 7.808915 22 C 7.331594 9.585831 4.877076 3.508269 8.429487 23 C 7.242140 9.464678 5.082446 2.596090 8.247706 24 C 6.414522 8.593385 4.250724 3.508515 7.415155 25 C 5.583724 7.777354 2.869305 4.832063 6.710086 26 C 3.967598 4.256079 4.434069 11.371718 4.565332 27 C 4.310287 4.309770 5.216403 11.584443 4.639192 28 C 5.374079 4.839004 6.564866 12.913084 5.452593 29 C 6.066483 5.297383 7.223491 13.976971 6.131365 30 C 5.828454 5.249878 6.683813 13.809031 6.074962 31 C 4.846302 4.746983 5.348138 12.568730 5.339827 32 H 2.099642 2.152052 6.401866 9.771572 1.080743 33 H 3.229944 2.150831 6.134014 12.303666 3.150048 34 H 3.215910 4.977407 1.977850 8.181073 4.339035 35 H 5.108564 6.101123 3.321216 10.943589 6.142781 36 H 6.974739 8.973176 3.350915 7.706359 8.280836 37 H 6.980407 9.174063 4.069005 5.637112 8.203888 38 H 8.165871 10.403370 5.836395 3.487674 9.236066 39 H 6.665980 8.739768 4.893263 3.488173 7.545878 40 H 5.160468 7.247090 2.520731 5.647836 6.257321 41 H 4.110055 4.392315 4.984846 10.808158 4.448954 42 H 7.002958 6.004046 8.298575 14.987221 6.939138 43 H 6.625243 5.927529 7.431457 14.701554 6.848213 44 H 3.264337 3.970951 4.034994 10.905905 4.128838 45 H 2.521802 4.196689 2.733844 9.136856 3.756412 46 H 5.583601 6.871987 2.968320 9.612890 6.585092 47 H 6.623977 7.853686 3.464496 10.531337 7.699994 48 H 6.029579 6.830817 4.169385 11.308700 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956872 2.518776 1.506668 2.483359 17 C 7.216341 4.762570 4.810563 3.914174 4.677903 18 C 6.681228 4.355775 4.268531 3.669722 4.344236 19 C 10.415465 8.933348 8.936727 8.922450 9.254781 20 C 7.408735 5.334213 5.287056 4.936521 5.475387 21 C 8.397905 6.367212 6.524137 6.143337 6.765166 22 C 9.284919 7.447089 7.593979 7.342801 7.879505 23 C 9.286115 7.636791 7.628239 7.536892 7.918289 24 C 8.403454 6.804562 6.607652 6.599923 6.859360 25 C 7.418905 5.607419 5.350675 5.237017 5.548721 26 C 3.205139 2.506589 1.523979 2.531173 3.006432 27 C 3.593363 3.568862 2.536984 3.623738 3.675331 28 C 4.221536 4.698874 3.806982 4.768853 4.683664 29 C 4.521238 5.054501 4.348131 5.121317 5.137269 30 C 4.213680 4.367948 3.843129 4.414486 4.679716 31 C 3.558002 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181552 6.618921 7.568539 33 H 1.081515 2.856767 3.538027 4.810385 5.840126 34 H 4.350102 2.645665 1.931016 2.509191 3.071343 35 H 4.876541 2.762281 2.165304 1.092975 2.159884 36 H 8.138779 5.719106 5.868513 4.950107 5.679091 37 H 8.633233 6.514491 6.807199 6.304197 7.042454 38 H 10.123818 8.306795 8.554086 8.274230 8.860569 39 H 8.658440 7.269029 6.956795 7.080159 7.202028 40 H 6.865574 5.126951 4.638755 4.612707 4.771593 41 H 3.907208 3.820871 2.739721 3.875051 3.818978 42 H 5.344877 6.099527 5.431068 6.173096 6.106329 43 H 4.866562 5.044453 4.688199 5.085142 5.396905 44 H 2.735796 1.091203 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189096 46 H 6.001790 4.198312 2.769944 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758708 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595944 7.417491 28 C 6.136733 8.537701 7.935275 11.943183 8.798841 29 C 6.574812 8.974356 8.560527 12.967550 9.573613 30 C 5.854532 8.179455 7.946961 12.750068 9.092422 31 C 4.506645 6.814093 6.585691 11.490377 7.752083 32 H 6.803338 8.041408 7.145995 9.020323 7.254892 33 H 5.688021 7.593456 7.199365 11.312002 8.078403 34 H 2.488811 4.244437 3.228607 7.126986 3.829413 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185300 5.879643 4.636446 2.673582 3.405819 40 H 3.776324 4.027463 2.685804 4.597539 2.150717 41 H 4.924846 7.180331 6.336996 9.863348 6.983873 42 H 7.639943 10.041098 9.638632 13.992606 10.647015 43 H 6.488371 8.720219 8.631106 13.624529 9.850646 44 H 3.342818 5.069570 4.941404 9.816866 6.063093 45 H 2.571805 3.923453 3.505993 8.053141 4.429676 46 H 2.756897 4.791136 4.174006 8.553718 5.068474 47 H 2.695052 4.494717 4.395788 9.426834 5.581149 48 H 3.437681 5.711739 5.399114 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038170 9.086520 9.048283 7.955092 6.740163 27 C 8.738887 9.656887 9.422242 8.215515 7.123189 28 C 10.120799 11.042767 10.790437 9.565354 8.493518 29 C 10.854725 11.875771 11.752163 10.585371 9.433393 30 C 10.305492 11.423937 11.461632 10.390989 9.153353 31 C 8.942561 10.082167 10.175551 9.153880 7.886935 32 H 8.055110 8.510752 8.220169 7.432416 6.915364 33 H 9.090227 10.064961 10.129815 9.235333 8.168635 34 H 5.154735 6.041345 5.872639 4.756447 3.573433 35 H 6.798246 8.069778 8.394587 7.545729 6.169667 36 H 2.924829 4.245390 5.261213 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326504 9.129836 8.761525 7.499725 6.508658 42 H 11.934017 12.945460 12.795724 11.609555 10.477811 43 H 11.013557 12.184058 12.307446 11.285923 10.016264 44 H 7.009750 8.170532 8.489861 7.732952 6.498073 45 H 5.365046 6.456350 6.741785 6.029303 4.846820 46 H 6.425259 7.410923 7.280205 6.125157 4.893772 47 H 6.780479 7.934148 8.075850 7.110718 5.798468 48 H 7.825599 8.926432 8.915812 7.805249 6.523435 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532948 5.462911 6.244217 7.014401 7.069442 33 H 3.045266 3.540208 3.908230 3.884746 3.429491 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743045 4.022253 4.969791 5.021807 4.066065 36 H 7.287362 8.326459 9.605254 10.008539 9.167166 37 H 8.326610 9.166130 10.530115 11.147963 10.475010 38 H 10.060480 10.675861 12.061981 12.863599 12.365155 39 H 8.191627 8.269807 9.571494 10.685928 10.631839 40 H 5.930632 6.197847 7.548636 8.540440 8.353476 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969555 4.035290 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347395 3.694101 4.800141 5.516434 5.289827 47 H 4.007578 4.730946 5.656622 5.990077 5.435392 48 H 2.667836 3.178192 3.938666 4.280922 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375657 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967817 4.926344 0.000000 35 H 2.796750 7.125200 4.719864 3.514824 0.000000 36 H 7.805890 8.862614 8.517800 5.285144 5.201969 37 H 9.093497 8.520098 9.255223 5.683783 6.805547 38 H 11.009767 9.279372 10.905234 7.065404 8.938875 39 H 9.467412 7.467732 9.521333 5.037067 8.088454 40 H 7.143357 6.521084 7.581770 2.782649 5.628291 41 H 3.371846 5.124645 4.129503 3.185818 4.516370 42 H 3.388286 7.772706 4.646761 6.937084 6.028555 43 H 2.134559 7.862636 3.941960 6.556737 4.534211 44 H 2.799888 5.165122 2.693949 3.631327 2.579789 45 H 4.099203 4.604728 3.798469 2.526326 3.094639 46 H 4.288390 7.320206 6.177621 2.623587 3.062939 47 H 4.441997 8.546112 6.759277 3.893382 2.514761 48 H 3.111578 7.776581 5.647240 3.725145 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304600 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866418 10.171789 7.449297 5.535796 42 H 11.070751 12.231047 13.937634 11.671098 9.565529 43 H 9.656050 11.097379 13.092066 11.581020 9.260683 44 H 5.955568 7.009281 8.973158 8.261333 6.070356 45 H 4.829148 5.474943 7.277813 6.601012 4.538342 46 H 5.804343 6.860892 8.438118 6.353291 4.009187 47 H 5.388502 6.968753 8.867403 7.527495 5.133055 48 H 6.710703 8.105400 9.918126 8.070740 5.680619 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966874 4.506960 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522590 6.479420 6.126623 4.755407 4.377777 47 H 4.895918 6.910537 6.020037 4.915173 4.848635 48 H 3.518311 5.183449 4.621824 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904339012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2350 1317. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000002939 -0.000001220 2 9 -0.000001027 -0.000001300 -0.000000262 3 9 0.000000967 0.000002873 0.000000925 4 8 0.000000453 0.000000902 0.000000188 5 7 -0.000002275 0.000000784 0.000000779 6 7 -0.000001881 0.000001400 0.000001243 7 7 -0.000003029 0.000002047 0.000001737 8 7 0.000000636 -0.000000896 -0.000000589 9 7 0.000001260 0.000001264 0.000000120 10 6 -0.000002496 0.000002260 0.000001588 11 6 -0.000002460 0.000001237 0.000001174 12 6 -0.000001313 -0.000000295 0.000000189 13 6 -0.000000163 -0.000000096 0.000000110 14 6 0.000000629 -0.000001030 -0.000000559 15 6 0.000001797 -0.000000895 -0.000000869 16 6 0.000000317 -0.000001510 -0.000000745 17 6 0.000000154 -0.000002621 -0.000001118 18 6 0.000000432 -0.000001481 -0.000000701 19 6 0.000001173 0.000000773 0.000000054 20 6 0.000000593 -0.000000912 -0.000000519 21 6 0.000000231 -0.000001414 -0.000000649 22 6 0.000000362 -0.000000844 -0.000000496 23 6 0.000000984 0.000000197 -0.000000139 24 6 0.000001310 0.000000760 -0.000000148 25 6 0.000001259 0.000000124 -0.000000249 26 6 0.000000021 0.000000351 0.000000160 27 6 0.000000514 0.000001428 0.000000488 28 6 0.000000543 0.000001843 0.000000531 29 6 0.000000088 0.000001151 0.000000478 30 6 -0.000000432 0.000000072 0.000000174 31 6 -0.000000497 -0.000000218 -0.000000043 32 1 -0.000002805 0.000002908 0.000001985 33 1 -0.000002566 0.000000827 0.000001070 34 1 0.000000475 0.000000529 0.000000081 35 1 0.000000115 -0.000001730 -0.000000755 36 1 0.000000036 -0.000003274 -0.000001354 37 1 -0.000000264 -0.000002221 -0.000000840 38 1 0.000000059 -0.000001245 -0.000000526 39 1 0.000001832 0.000001551 0.000000137 40 1 0.000001521 0.000000560 -0.000000204 41 1 0.000000850 0.000002009 0.000000606 42 1 0.000000121 0.000001474 0.000000586 43 1 -0.000000824 -0.000000474 0.000000044 44 1 -0.000001850 -0.000000885 0.000000136 45 1 -0.000001483 -0.000000602 0.000000211 46 1 0.000002265 -0.000000192 -0.000000703 47 1 0.000002286 -0.000001623 -0.000001295 48 1 0.000001943 -0.000000627 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001240 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 0.000000035 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= -3.64D-12 DEPred=-3.98D-11 R= 9.13D-02 Trust test= 9.13D-02 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.45580237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75394 0.24606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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-0.00019 D98 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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=-3.262316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947812 6.665227 2 9 0 -2.011084 10.803299 2.889621 3 9 0 2.350922 9.528673 -0.056996 4 8 0 1.107009 8.410699 4.442771 5 7 0 1.134001 11.171116 5.057323 6 7 0 2.182986 10.901960 5.860208 7 7 0 2.700916 12.556610 4.412177 8 7 0 -0.483140 7.355961 6.490742 9 7 0 3.712772 4.224499 12.038974 10 6 0 3.095352 11.756919 5.438423 11 6 0 1.461364 12.153693 4.198998 12 6 0 -0.086778 10.393098 5.138054 13 6 0 -0.044956 9.172883 4.182940 14 6 0 -1.330290 8.308148 4.366305 15 6 0 -1.303747 7.079570 3.447141 16 6 0 -1.463345 7.861026 5.798933 17 6 0 -2.194674 7.256125 8.036025 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938094 4.697847 11.320205 20 6 0 0.107444 6.424297 8.696808 21 6 0 -0.143027 6.371685 10.074289 22 6 0 0.779578 5.803383 10.938315 23 6 0 1.975748 5.285406 10.427482 24 6 0 2.242394 5.340030 9.055142 25 6 0 1.310146 5.907422 8.199183 26 6 0 0.061339 9.664371 2.744311 27 6 0 1.175564 9.352821 1.966131 28 6 0 1.266256 9.841958 0.672075 29 6 0 0.287210 10.640515 0.103483 30 6 0 -0.829295 10.957354 0.870823 31 6 0 -0.919827 10.467442 2.162860 32 1 0 4.075961 11.809857 5.889655 33 1 0 0.773244 12.537871 3.458341 34 1 0 0.973103 7.974695 5.303977 35 1 0 -2.195475 8.928518 4.118938 36 1 0 -2.751176 7.051705 8.938612 37 1 0 -1.057133 6.792141 10.479405 38 1 0 0.584342 5.765789 12.003938 39 1 0 3.171366 4.937308 8.667605 40 1 0 1.505782 5.947203 7.133922 41 1 0 1.965743 8.735898 2.374017 42 1 0 0.400651 11.001990 -0.911401 43 1 0 -1.628459 11.578207 0.483460 44 1 0 -0.935161 11.038193 4.903914 45 1 0 -0.171147 10.053149 6.171763 46 1 0 -0.415904 6.478996 3.655724 47 1 0 -2.191690 6.465510 3.611389 48 1 0 -1.283286 7.386198 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800530 0.000000 5 N 5.455336 3.837419 5.507702 2.828128 0.000000 6 N 5.988030 5.140462 6.076794 3.061574 1.348124 7 N 7.641826 5.253115 5.409659 4.441853 2.188842 8 N 2.555499 5.214099 7.458248 2.799148 4.384660 9 N 9.343796 12.639375 13.277854 9.056300 10.180815 10 C 7.260738 5.786318 5.976529 4.017713 2.082138 11 C 6.583841 3.949168 5.078930 3.767625 1.345119 12 C 4.072407 2.987753 5.803288 2.416289 1.449873 13 C 4.022150 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723323 3.831099 5.624384 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272340 17 C 1.716941 6.253130 9.556355 5.014542 5.939689 18 C 2.539520 6.282459 8.831709 4.117570 5.355943 19 C 8.188671 11.525869 12.374262 8.027281 9.185948 20 C 3.984498 7.575437 9.555074 4.800183 6.068934 21 C 4.696625 8.645710 10.900885 6.118347 7.059412 22 C 6.071652 9.877674 11.715109 7.006954 7.970210 23 C 6.755330 10.156837 11.316818 6.807271 8.011787 24 C 6.293539 9.271086 10.029336 5.656154 7.156302 25 C 4.977573 7.949317 9.075306 4.518661 6.132601 26 C 5.240893 2.369221 3.620487 2.355820 2.961573 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584163 29 C 7.801998 3.615414 2.349650 4.947077 5.053625 30 C 6.869154 2.344334 3.607736 4.795158 4.628932 31 C 5.549281 1.353449 4.062862 3.679165 3.618188 32 H 8.066242 6.860428 6.598653 4.739454 3.123442 33 H 6.731454 3.329363 4.888961 4.256060 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209958 35 H 2.834520 2.249451 6.202286 3.358483 4.122527 36 H 2.452788 7.156290 10.634272 6.078244 6.865024 37 H 4.417687 8.637374 11.406980 6.613939 7.305851 38 H 6.771034 10.732359 12.757204 8.027452 8.819022 39 H 7.120635 9.728964 9.893050 5.845959 7.486345 40 H 4.918575 7.346027 8.077778 3.670167 5.633805 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834457 4.505964 2.589252 5.990065 6.015985 43 H 7.292125 2.556657 4.508675 5.761253 5.358837 44 H 4.094499 2.295684 6.139025 3.359589 2.079095 45 H 3.531366 3.836737 6.740426 2.705686 2.048228 46 H 4.207418 4.672377 5.544380 2.582669 5.136407 47 H 3.481107 4.401135 6.593584 3.918721 5.940848 48 H 4.619298 3.528032 4.881540 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481061 6.442468 0.000000 9 N 9.225285 11.340898 7.628540 0.000000 10 C 1.319571 1.359510 5.769004 10.034233 0.000000 11 C 2.201634 1.320710 5.661397 11.375684 2.088905 12 C 2.435626 3.602626 3.348293 10.005543 3.475080 13 C 3.281259 4.363711 2.969707 10.016202 4.256174 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708841 6.853218 3.164379 10.350676 6.722714 16 C 4.748344 6.427493 1.301726 8.885641 6.007468 17 C 6.098378 8.074294 2.308076 7.753211 7.415461 18 C 5.303462 7.402548 1.381215 6.860018 6.611370 19 C 8.298962 10.466005 6.487998 1.157935 9.189699 20 C 5.692420 7.917665 2.466479 5.385868 6.926869 21 C 6.610009 8.854424 3.731794 4.830898 7.808911 22 C 7.331591 9.585828 4.877075 3.508269 8.429484 23 C 7.242142 9.464680 5.082446 2.596090 8.247709 24 C 6.414531 8.593393 4.250725 3.508515 7.415164 25 C 5.583733 7.777362 2.869306 4.832063 6.710095 26 C 3.967597 4.256077 4.434068 11.371717 4.565330 27 C 4.310286 4.309768 5.216402 11.584442 4.639190 28 C 5.374078 4.839003 6.564864 12.913082 5.452590 29 C 6.066482 5.297380 7.223490 13.976970 6.131363 30 C 5.828453 5.249876 6.683812 13.809030 6.074959 31 C 4.846301 4.746981 5.348138 12.568729 5.339825 32 H 2.099642 2.152052 6.401867 9.771576 1.080743 33 H 3.229944 2.150831 6.134015 12.303668 3.150048 34 H 3.215912 4.977408 1.977849 8.181072 4.339036 35 H 5.108563 6.101122 3.321216 10.943589 6.142780 36 H 6.974740 8.973177 3.350915 7.706359 8.280836 37 H 6.980398 9.174055 4.069004 5.637112 8.203880 38 H 8.165864 10.403363 5.836395 3.487674 9.236059 39 H 6.665992 8.739780 4.893264 3.488172 7.545892 40 H 5.160482 7.247103 2.520733 5.647836 6.257336 41 H 4.110054 4.392314 4.984845 10.808155 4.448952 42 H 7.002957 6.004044 8.298574 14.987219 6.939135 43 H 6.625242 5.927526 7.431457 14.701554 6.848211 44 H 3.264337 3.970951 4.034994 10.905906 4.128838 45 H 2.521803 4.196690 2.733845 9.136857 3.756413 46 H 5.583600 6.871985 2.968318 9.612888 6.585090 47 H 6.623977 7.853684 3.464494 10.531334 7.699992 48 H 6.029578 6.830816 4.169384 11.308699 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827337 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956871 2.518775 1.506668 2.483359 17 C 7.216340 4.762569 4.810563 3.914175 4.677903 18 C 6.681229 4.355775 4.268531 3.669722 4.344236 19 C 10.415467 8.933349 8.936727 8.922449 9.254780 20 C 7.408736 5.334214 5.287056 4.936521 5.475386 21 C 8.397901 6.367209 6.524134 6.143336 6.765165 22 C 9.284916 7.447086 7.593977 7.342800 7.879504 23 C 9.286117 7.636792 7.628239 7.536891 7.918287 24 C 8.403461 6.804566 6.607654 6.599924 6.859358 25 C 7.418912 5.607424 5.350678 5.237017 5.548718 26 C 3.205138 2.506589 1.523979 2.531173 3.006431 27 C 3.593363 3.568862 2.536984 3.623738 3.675330 28 C 4.221537 4.698874 3.806982 4.768852 4.683663 29 C 4.521238 5.054501 4.348131 5.121317 5.137268 30 C 4.213679 4.367949 3.843129 4.414485 4.679715 31 C 3.558001 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181551 6.618920 7.568537 33 H 1.081515 2.856767 3.538027 4.810385 5.840126 34 H 4.350103 2.645666 1.931016 2.509191 3.071341 35 H 4.876540 2.762281 2.165304 1.092975 2.159884 36 H 8.138779 5.719106 5.868512 4.950107 5.679091 37 H 8.633225 6.514485 6.807195 6.304196 7.042454 38 H 10.123812 8.306790 8.554082 8.274229 8.860569 39 H 8.658451 7.269036 6.956799 7.080159 7.202025 40 H 6.865586 5.126961 4.638761 4.612708 4.771589 41 H 3.907209 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099527 5.431068 6.173096 6.106328 43 H 4.866560 5.044453 4.688199 5.085142 5.396905 44 H 2.735796 1.091203 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001789 4.198311 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319304 6.777347 27 C 4.886682 7.252465 6.585221 10.595942 7.417489 28 C 6.136732 8.537700 7.935274 11.943181 8.798840 29 C 6.574812 8.974356 8.560527 12.967549 9.573612 30 C 5.854532 8.179455 7.946961 12.750068 9.092422 31 C 4.506645 6.814093 6.585691 11.490376 7.752083 32 H 6.803338 8.041408 7.145996 9.020327 7.254894 33 H 5.688020 7.593455 7.199365 11.312004 8.078404 34 H 2.488811 4.244437 3.228607 7.126985 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734847 2.724670 4.588556 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336994 9.863346 6.983871 42 H 7.639942 10.041098 9.638631 13.992605 10.647015 43 H 6.488371 8.720220 8.631106 13.624529 9.850646 44 H 3.342818 5.069569 4.941404 9.816867 6.063094 45 H 2.571805 3.923453 3.505994 8.053142 4.429677 46 H 2.756897 4.791136 4.174005 8.553716 5.068473 47 H 2.695051 4.494717 4.395786 9.426831 5.581147 48 H 3.437681 5.711739 5.399113 10.229162 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038167 9.086518 9.048283 7.955094 6.740165 27 C 8.738884 9.656884 9.422241 8.215516 7.123190 28 C 10.120795 11.042764 10.790436 9.565355 8.493518 29 C 10.854722 11.875768 11.752162 10.585371 9.433395 30 C 10.305490 11.423935 11.461632 10.390991 9.153354 31 C 8.942559 10.082165 10.175551 9.153882 7.886937 32 H 8.055107 8.510749 8.220172 7.432425 6.915374 33 H 9.090224 10.064958 10.129816 9.235339 8.168641 34 H 5.154733 6.041342 5.872638 4.756448 3.573435 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924831 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129832 8.761523 7.499726 6.508659 42 H 11.934014 12.945457 12.795723 11.609556 10.477812 43 H 11.013555 12.184056 12.307446 11.285924 10.016266 44 H 7.009747 8.170530 8.489862 7.732956 6.498078 45 H 5.365043 6.456347 6.741786 6.029307 4.846826 46 H 6.425259 7.410922 7.280204 6.125154 4.893768 47 H 6.780479 7.934147 8.075847 7.110714 5.798463 48 H 7.825598 8.926431 8.915810 7.805247 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532946 5.462908 6.244214 7.014398 7.069439 33 H 3.045267 3.540211 3.908233 3.884747 3.429492 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022253 4.969791 5.021807 4.066065 36 H 7.287361 8.326459 9.605254 10.008539 9.167167 37 H 8.326606 9.166125 10.530110 11.147959 10.475006 38 H 10.060476 10.675857 12.061977 12.863595 12.365152 39 H 8.191631 8.269809 9.571496 10.685931 10.631842 40 H 5.930636 6.197850 7.548639 8.540443 8.353479 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969555 4.035291 45 H 3.457257 4.471177 5.688347 6.113845 5.417629 46 H 3.347394 3.694099 4.800139 5.516432 5.289826 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667836 3.178191 3.938665 4.280921 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375655 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967818 4.926346 0.000000 35 H 2.796750 7.125199 4.719863 3.514823 0.000000 36 H 7.805890 8.862615 8.517800 5.285143 5.201969 37 H 9.093493 8.520090 9.255215 5.683779 6.805546 38 H 11.009764 9.279365 10.905228 7.065401 8.938874 39 H 9.467416 7.467747 9.521343 5.037070 8.088455 40 H 7.143361 6.521100 7.581782 2.782656 5.628292 41 H 3.371846 5.124642 4.129505 3.185817 4.516369 42 H 3.388286 7.772703 4.646762 6.937084 6.028555 43 H 2.134559 7.862633 3.941959 6.556737 4.534211 44 H 2.799888 5.165122 2.693949 3.631328 2.579789 45 H 4.099203 4.604729 3.798469 2.526327 3.094638 46 H 4.288390 7.320203 6.177620 2.623584 3.062939 47 H 4.441997 8.546110 6.759277 3.893380 2.514762 48 H 3.111578 7.776579 5.647240 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866413 10.171784 7.449299 5.535800 42 H 11.070750 12.231043 13.937630 11.671100 9.565532 43 H 9.656050 11.097376 13.092063 11.581023 9.260687 44 H 5.955567 7.009274 8.973153 8.261340 6.070364 45 H 4.829148 5.474936 7.277808 6.601019 4.538352 46 H 5.804343 6.860893 8.438118 6.353287 4.009182 47 H 5.388502 6.968755 8.867404 7.527489 5.133048 48 H 6.710703 8.105400 9.918126 8.070738 5.680616 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506960 0.000000 45 H 4.552397 7.169272 6.066823 1.778052 0.000000 46 H 3.522587 6.479418 6.126622 4.755406 4.377776 47 H 4.895917 6.910536 6.020037 4.915172 4.848635 48 H 3.518310 5.183448 4.621824 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904990254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000003 0.000001 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3148 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2402 625. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000126 -0.000002935 -0.000001238 2 9 -0.000000992 -0.000001316 -0.000000259 3 9 0.000001000 0.000002871 0.000000905 4 8 0.000000445 0.000000844 0.000000246 5 7 -0.000002151 0.000000852 0.000000716 6 7 -0.000001875 0.000001279 0.000001279 7 7 -0.000003090 0.000002086 0.000001734 8 7 0.000000641 -0.000000893 -0.000000555 9 7 0.000001300 0.000001240 0.000000181 10 6 -0.000002562 0.000002314 0.000001582 11 6 -0.000002357 0.000001266 0.000001130 12 6 -0.000001459 -0.000000333 0.000000274 13 6 -0.000000100 -0.000000047 0.000000051 14 6 0.000000564 -0.000001076 -0.000000553 15 6 0.000001808 -0.000000882 -0.000000865 16 6 0.000000294 -0.000001509 -0.000000798 17 6 0.000000177 -0.000002608 -0.000001139 18 6 0.000000430 -0.000001533 -0.000000631 19 6 0.000001092 0.000000827 -0.000000055 20 6 0.000000609 -0.000000887 -0.000000574 21 6 0.000000198 -0.000001445 -0.000000627 22 6 0.000000371 -0.000000893 -0.000000473 23 6 0.000001000 0.000000190 -0.000000149 24 6 0.000001374 0.000000765 -0.000000071 25 6 0.000001241 0.000000184 -0.000000255 26 6 -0.000000033 0.000000404 0.000000162 27 6 0.000000522 0.000001446 0.000000441 28 6 0.000000530 0.000001831 0.000000566 29 6 0.000000055 0.000001166 0.000000478 30 6 -0.000000414 0.000000086 0.000000150 31 6 -0.000000492 -0.000000254 -0.000000031 32 1 -0.000002811 0.000002908 0.000001984 33 1 -0.000002553 0.000000780 0.000001092 34 1 0.000000496 0.000000560 0.000000086 35 1 0.000000126 -0.000001749 -0.000000749 36 1 0.000000040 -0.000003268 -0.000001347 37 1 -0.000000280 -0.000002267 -0.000000849 38 1 0.000000037 -0.000001284 -0.000000540 39 1 0.000001843 0.000001593 0.000000134 40 1 0.000001538 0.000000589 -0.000000192 41 1 0.000000846 0.000002005 0.000000598 42 1 0.000000116 0.000001478 0.000000585 43 1 -0.000000814 -0.000000470 0.000000041 44 1 -0.000001841 -0.000000902 0.000000151 45 1 -0.000001464 -0.000000565 0.000000195 46 1 0.000002253 -0.000000202 -0.000000708 47 1 0.000002282 -0.000001620 -0.000001303 48 1 0.000001936 -0.000000625 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000037 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 9.55D-12 DEPred=-3.26D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.07309628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424732D-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 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93278 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 -0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11265 D5 1.23792 0.00000 0.00000 -0.00001 -0.00001 1.23791 D6 -0.88182 -0.00000 0.00000 -0.00001 -0.00001 -0.88183 D7 -2.98004 0.00000 0.00000 -0.00001 -0.00001 -2.98005 D8 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00001 0.00001 3.08479 D10 -0.00741 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.657970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947805 6.665226 2 9 0 -2.011082 10.803307 2.889627 3 9 0 2.350907 9.528663 -0.057007 4 8 0 1.107002 8.410688 4.442763 5 7 0 1.134020 11.171102 5.057317 6 7 0 2.182997 10.901945 5.860211 7 7 0 2.700946 12.556585 4.412176 8 7 0 -0.483142 7.355970 6.490746 9 7 0 3.712780 4.224523 12.038982 10 6 0 3.095370 11.756897 5.438429 11 6 0 1.461393 12.153673 4.198990 12 6 0 -0.086768 10.393096 5.138050 13 6 0 -0.044959 9.172881 4.182937 14 6 0 -1.330297 8.308154 4.366307 15 6 0 -1.303768 7.079577 3.447141 16 6 0 -1.463348 7.861030 5.798936 17 6 0 -2.194680 7.256118 8.036024 18 6 0 -0.876026 7.013159 7.769761 19 6 0 2.938100 4.697867 11.320210 20 6 0 0.107443 6.424302 8.696811 21 6 0 -0.143055 6.371633 10.074285 22 6 0 0.779552 5.803335 10.938311 23 6 0 1.975752 5.285420 10.427486 24 6 0 2.242425 5.340101 9.055154 25 6 0 1.310175 5.907488 8.199195 26 6 0 0.061334 9.664368 2.744308 27 6 0 1.175554 9.352814 1.966124 28 6 0 1.266245 9.841952 0.672069 29 6 0 0.287201 10.640515 0.103481 30 6 0 -0.829300 10.957359 0.870825 31 6 0 -0.919830 10.467446 2.162861 32 1 0 4.075976 11.809833 5.889667 33 1 0 0.773280 12.537848 3.458325 34 1 0 0.973100 7.974692 5.303973 35 1 0 -2.195480 8.928529 4.118946 36 1 0 -2.751183 7.051697 8.938609 37 1 0 -1.057186 6.792038 10.479395 38 1 0 0.584294 5.765696 12.003928 39 1 0 3.171420 4.937427 8.667623 40 1 0 1.505833 5.947311 7.133939 41 1 0 1.965732 8.735886 2.374006 42 1 0 0.400640 11.001990 -0.911403 43 1 0 -1.628461 11.578217 0.483465 44 1 0 -0.935145 11.038200 4.903913 45 1 0 -0.171137 10.053149 6.171760 46 1 0 -0.415930 6.478994 3.655720 47 1 0 -2.191716 6.465525 3.611391 48 1 0 -1.283307 7.386208 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660343 4.226027 4.800531 0.000000 5 N 5.455352 3.837424 5.507698 2.828125 0.000000 6 N 5.988040 5.140467 6.076806 3.061582 1.348124 7 N 7.641842 5.253127 5.409661 4.441852 2.188841 8 N 2.555499 5.214095 7.458250 2.799147 4.384651 9 N 9.343798 12.639370 13.277859 9.056301 10.180796 10 C 7.260749 5.786328 5.976544 4.017720 2.082138 11 C 6.583859 3.949178 5.078920 3.767620 1.345119 12 C 4.072422 2.987753 5.803286 2.416289 1.449874 13 C 4.022155 2.862967 4.883019 1.405511 2.479399 14 C 2.842659 2.978228 5.882738 2.440653 3.840159 15 C 3.723313 3.831094 5.624387 2.928298 5.027529 16 C 1.734084 4.173857 7.184818 2.957707 4.272341 17 C 1.716941 6.253132 9.556357 5.014545 5.939700 18 C 2.539520 6.282458 8.831713 4.117573 5.355943 19 C 8.188673 11.525864 12.374266 8.027281 9.185930 20 C 3.984498 7.575435 9.555078 4.800184 6.068927 21 C 4.696624 8.645725 10.900906 6.118368 7.059447 22 C 6.071651 9.877686 11.715129 7.006972 7.970236 23 C 6.755331 10.156833 11.316822 6.807271 8.011771 24 C 6.293543 9.271066 10.029322 5.656133 7.156245 25 C 4.977577 7.949296 9.075291 4.518636 6.132541 26 C 5.240896 2.369221 3.620487 2.355820 2.961573 27 C 6.417439 3.620972 2.346366 2.650668 3.586554 28 C 7.575786 4.072179 1.343947 4.036336 4.584160 29 C 7.802001 3.615414 2.349650 4.947077 5.053624 30 C 6.869157 2.344335 3.607736 4.795158 4.628933 31 C 5.549285 1.353449 4.062862 3.679164 3.618190 32 H 8.066251 6.860438 6.598677 4.739464 3.123442 33 H 6.731475 3.329373 4.888933 4.256047 2.134222 34 H 4.164959 4.768173 5.749199 0.974528 3.209949 35 H 2.834520 2.249449 6.202288 3.358482 4.122528 36 H 2.452786 7.156292 10.634275 6.078247 6.865037 37 H 4.417684 8.637405 11.407015 6.613975 7.305923 38 H 6.771032 10.732380 12.757233 8.027480 8.819071 39 H 7.120639 9.728932 9.893021 5.845923 7.486255 40 H 4.918581 7.345990 8.077743 3.670112 5.633701 41 H 6.582430 4.511668 2.585862 2.263388 3.717820 42 H 8.834459 4.505964 2.589252 5.990065 6.015984 43 H 7.292129 2.556658 4.508675 5.761253 5.358840 44 H 4.094520 2.295684 6.139020 3.359589 2.079095 45 H 3.531384 3.836735 6.740425 2.705688 2.048227 46 H 4.207407 4.672375 5.544385 2.582672 5.136408 47 H 3.481092 4.401128 6.593586 3.918722 5.940848 48 H 4.619289 3.528026 4.881541 3.307602 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481050 6.442458 0.000000 9 N 9.225259 11.340865 7.628541 0.000000 10 C 1.319571 1.359510 5.768993 10.034198 0.000000 11 C 2.201634 1.320710 5.661389 11.375659 2.088905 12 C 2.435626 3.602627 3.348288 10.005534 3.475080 13 C 3.281265 4.363714 2.969706 10.016201 4.256180 14 C 4.615489 5.856807 2.477411 10.048810 5.712250 15 C 5.708847 6.853221 3.164387 10.350690 6.722720 16 C 4.748342 6.427494 1.301726 8.885643 6.007467 17 C 6.098382 8.074303 2.308076 7.753213 7.415466 18 C 5.303457 7.402545 1.381215 6.860019 6.611365 19 C 8.298937 10.465975 6.488000 1.157935 9.189667 20 C 5.692407 7.917654 2.466479 5.385869 6.926855 21 C 6.610042 8.854459 3.731800 4.830898 7.808945 22 C 7.331615 9.585853 4.877080 3.508269 8.429508 23 C 7.242120 9.464655 5.082447 2.596090 8.247681 24 C 6.414460 8.593319 4.250722 3.508515 7.415085 25 C 5.583660 7.777291 2.869300 4.832064 6.710017 26 C 3.967607 4.256084 4.434068 11.371716 4.565342 27 C 4.310297 4.309772 5.216404 11.584444 4.639204 28 C 5.374090 4.839008 6.564866 12.913084 5.452605 29 C 6.066492 5.297390 7.223491 13.976971 6.131378 30 C 5.828463 5.249888 6.683812 13.809029 6.074974 31 C 4.846310 4.746992 5.348136 12.568727 5.339837 32 H 2.099642 2.152052 6.401855 9.771535 1.080743 33 H 3.229944 2.150831 6.134007 12.303645 3.150048 34 H 3.215907 4.977398 1.977849 8.181073 4.339030 35 H 5.108564 6.101127 3.321216 10.943590 6.142784 36 H 6.974746 8.973188 3.350914 7.706363 8.280843 37 H 6.980471 9.174132 4.069013 5.637111 8.203955 38 H 8.165915 10.403417 5.836401 3.487673 9.236112 39 H 6.665885 8.739665 4.893258 3.488174 7.545770 40 H 5.160361 7.246985 2.520722 5.647836 6.257209 41 H 4.110066 4.392313 4.984847 10.808160 4.448964 42 H 7.002968 6.004053 8.298575 14.987221 6.939151 43 H 6.625251 5.927540 7.431456 14.701551 6.848224 44 H 3.264334 3.970951 4.034992 10.905897 4.128836 45 H 2.521798 4.196687 2.733839 9.136847 3.756408 46 H 5.583609 6.871990 2.968328 9.612905 6.585099 47 H 6.623981 7.853687 3.464506 10.531355 7.699998 48 H 6.029583 6.830818 4.169391 11.308713 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525524 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827336 3.914035 2.551062 1.534591 0.000000 16 C 5.435138 2.956874 2.518776 1.506668 2.483359 17 C 7.216353 4.762580 4.810567 3.914174 4.677898 18 C 6.681229 4.355778 4.268533 3.669724 4.344239 19 C 10.415445 8.933340 8.936726 8.922452 9.254793 20 C 7.408729 5.334212 5.287056 4.936522 5.475393 21 C 8.397936 6.367240 6.524154 6.143343 6.765166 22 C 9.284942 7.447109 7.593993 7.342807 7.879507 23 C 9.286099 7.636784 7.628238 7.536894 7.918299 24 C 8.403399 6.804528 6.607634 6.599922 6.859378 25 C 7.418850 5.607382 5.350655 5.237014 5.548738 26 C 3.205137 2.506588 1.523979 2.531173 3.006431 27 C 3.593356 3.568860 2.536984 3.623739 3.675331 28 C 4.221529 4.698871 3.806981 4.768853 4.683664 29 C 4.521235 5.054499 4.348131 5.121317 5.137268 30 C 4.213683 4.367947 3.843129 4.414486 4.679714 31 C 3.558006 3.090513 2.553821 3.112266 3.643410 32 H 3.132516 4.460998 5.181558 6.618925 7.568546 33 H 1.081515 2.856768 3.538020 4.810383 5.840118 34 H 4.350092 2.645662 1.931016 2.509193 3.071348 35 H 4.876544 2.762281 2.165304 1.092975 2.159883 36 H 8.138794 5.719118 5.868517 4.950106 5.679085 37 H 8.633300 6.514545 6.807232 6.304208 7.042448 38 H 10.123864 8.306830 8.554109 8.274238 8.860568 39 H 8.658354 7.268975 6.956765 7.080154 7.202051 40 H 6.865481 5.126885 4.638714 4.612699 4.771620 41 H 3.907198 3.820869 2.739722 3.875052 3.818980 42 H 5.344875 6.099525 5.431068 6.173096 6.106328 43 H 4.866567 5.044451 4.688199 5.085142 5.396903 44 H 2.735798 1.091202 2.188984 2.810394 4.234237 45 H 3.311975 1.091438 2.178580 2.765560 4.189096 46 H 6.001788 4.198314 2.769946 2.164908 1.091999 47 H 6.785684 4.710341 3.502143 2.169613 1.092012 48 H 5.788107 4.239770 2.812161 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608779 5.702089 0.000000 20 C 3.595727 2.535415 1.474240 4.227934 0.000000 21 C 4.715940 3.024233 2.501925 3.721202 1.401056 22 C 5.973097 4.402261 3.774165 2.455044 2.421085 23 C 6.315430 5.195695 4.263944 1.438155 2.789779 24 C 5.539928 4.939397 3.765115 2.454976 2.421167 25 C 4.155719 3.758914 2.487246 3.722105 1.400458 26 C 3.861015 6.236307 5.758709 10.319304 6.777348 27 C 4.886683 7.252468 6.585224 10.595944 7.417492 28 C 6.136733 8.537703 7.935277 11.943183 8.798843 29 C 6.574813 8.974358 8.560529 12.967550 9.573613 30 C 5.854532 8.179457 7.946963 12.750067 9.092422 31 C 4.506645 6.814096 6.585692 11.490374 7.752083 32 H 6.803336 8.041410 7.145988 9.020289 7.254877 33 H 5.688022 7.593470 7.199367 11.311984 8.078398 34 H 2.488812 4.244440 3.228609 7.126985 3.829414 35 H 2.120834 4.259161 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209957 6.601552 2.936637 37 H 4.818134 2.734835 2.724671 4.588556 2.160833 38 H 6.861865 5.068364 4.649395 2.673600 3.405610 39 H 6.185297 5.879649 4.636447 2.673583 3.405819 40 H 3.776320 4.027471 2.685805 4.597539 2.150716 41 H 4.924846 7.180333 6.336998 9.863350 6.983875 42 H 7.639943 10.041100 9.638633 13.992606 10.647016 43 H 6.488371 8.720222 8.631107 13.624527 9.850647 44 H 3.342824 5.069585 4.941410 9.816859 6.063094 45 H 2.571807 3.923466 3.505997 8.053132 4.429674 46 H 2.756897 4.791131 4.174009 8.553732 5.068481 47 H 2.695053 4.494711 4.395792 9.426852 5.581159 48 H 3.437680 5.711735 5.399116 10.229174 6.520910 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791630 2.429169 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038187 9.086534 9.048283 7.955076 6.740144 27 C 8.738904 9.656902 9.422243 8.215500 7.123171 28 C 10.120815 11.042782 10.790438 9.565339 8.493501 29 C 10.854741 11.875785 11.752163 10.585355 9.433377 30 C 10.305508 11.423950 11.461631 10.390973 9.153336 31 C 8.942577 10.082179 10.175549 9.153864 7.886917 32 H 8.055139 8.510771 8.220140 7.432338 6.915291 33 H 9.090259 10.064984 10.129800 9.235283 8.168585 34 H 5.154752 6.041359 5.872638 4.756429 3.573410 35 H 6.798251 8.069782 8.394587 7.545725 6.169662 36 H 2.924821 4.245386 5.261217 5.280082 4.283758 37 H 1.084662 2.135824 3.386932 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326522 9.129852 8.761527 7.499710 6.508641 42 H 11.934033 12.945474 12.795724 11.609540 10.477795 43 H 11.013572 12.184071 12.307445 11.285907 10.016248 44 H 7.009779 8.170554 8.489856 7.732922 6.498042 45 H 5.365077 6.456372 6.741778 6.029267 4.846781 46 H 6.425259 7.410926 7.280218 6.125179 4.893794 47 H 6.780474 7.934147 8.075865 7.110749 5.798499 48 H 7.825600 8.926435 8.915821 7.805264 6.523449 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532961 5.462927 6.244235 7.014419 7.069456 33 H 3.045255 3.540188 3.908208 3.884730 3.429485 34 H 3.199720 3.616828 5.002713 5.884062 5.638949 35 H 2.743045 4.022255 4.969793 5.021808 4.066066 36 H 7.287364 8.326462 9.605256 10.008541 9.167169 37 H 8.326641 9.166160 10.530145 11.147993 10.475039 38 H 10.060502 10.675885 12.062005 12.863622 12.365177 39 H 8.191598 8.269778 9.571465 10.685900 10.631811 40 H 5.930595 6.197810 7.548602 8.540408 8.353444 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746685 3.990762 4.917888 4.969550 4.035286 45 H 3.457256 4.471177 5.688345 6.113843 5.417627 46 H 3.347396 3.694103 4.800143 5.516434 5.289827 47 H 4.007576 4.730946 5.656621 5.990075 5.435389 48 H 2.667833 3.178191 3.938665 4.280920 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375669 0.000000 33 H 2.971769 4.165240 0.000000 34 H 4.434364 4.967814 4.926331 0.000000 35 H 2.796751 7.125203 4.719867 3.514824 0.000000 36 H 7.805892 8.862619 8.517818 5.285147 5.201967 37 H 9.093526 8.520165 9.255288 5.683812 6.805558 38 H 11.009788 9.279419 10.905278 7.065425 8.938881 39 H 9.467384 7.467612 9.521253 5.037036 8.088447 40 H 7.143323 6.520966 7.581685 2.782598 5.628282 41 H 3.371847 5.124661 4.129480 3.185819 4.516372 42 H 3.388286 7.772725 4.646745 6.937085 6.028556 43 H 2.134559 7.862650 3.941959 6.556737 4.534212 44 H 2.799885 5.165119 2.693954 3.631325 2.579792 45 H 4.099201 4.604724 3.798471 2.526324 3.094637 46 H 4.288390 7.320217 6.177612 2.623595 3.062939 47 H 4.441993 8.546118 6.759271 3.893389 2.514760 48 H 3.111574 7.776590 5.647228 3.725149 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304576 0.000000 38 H 4.709075 2.464150 0.000000 39 H 6.294506 4.960163 4.302347 0.000000 40 H 4.753808 4.298222 4.959739 2.479160 0.000000 41 H 8.257106 8.866449 10.171814 7.449268 5.535758 42 H 11.070752 12.231076 13.937657 11.671071 9.565498 43 H 9.656052 11.097408 13.092087 11.580993 9.260653 44 H 5.955584 7.009335 8.973194 8.261285 6.070299 45 H 4.829163 5.475002 7.277851 6.600957 4.538272 46 H 5.804336 6.860885 8.438117 6.353320 4.009222 47 H 5.388493 6.968734 8.867394 7.527536 5.133105 48 H 6.710697 8.105397 9.918127 8.070759 5.680640 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485105 5.966869 4.506957 0.000000 45 H 4.552398 7.169269 6.066821 1.778052 0.000000 46 H 3.522593 6.479421 6.126622 4.755410 4.377780 47 H 4.895920 6.910535 6.020032 4.915174 4.848637 48 H 3.518311 5.183447 4.621820 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905228571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000025 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2057 76. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2416 2075. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000002950 -0.000001169 2 9 -0.000001110 -0.000001237 -0.000000270 3 9 0.000000900 0.000002888 0.000000956 4 8 0.000000506 0.000000980 0.000000322 5 7 -0.000002664 0.000000607 0.000001204 6 7 -0.000001929 0.000001584 0.000001038 7 7 -0.000002847 0.000002099 0.000001854 8 7 0.000000690 -0.000000886 -0.000000644 9 7 0.000001210 0.000001269 0.000000061 10 6 -0.000002396 0.000002240 0.000001490 11 6 -0.000002594 0.000000947 0.000001138 12 6 -0.000000784 -0.000000115 0.000000081 13 6 -0.000000302 -0.000000272 0.000000312 14 6 0.000000902 -0.000000733 -0.000000545 15 6 0.000001583 -0.000001019 -0.000000902 16 6 0.000000280 -0.000001667 -0.000000497 17 6 0.000000058 -0.000002630 -0.000001033 18 6 0.000000417 -0.000001372 -0.000001024 19 6 0.000001198 0.000000803 0.000000062 20 6 0.000000485 -0.000000884 -0.000000375 21 6 0.000000216 -0.000001414 -0.000000540 22 6 0.000000260 -0.000000756 -0.000000544 23 6 0.000001043 0.000000137 -0.000000025 24 6 0.000001140 0.000000840 -0.000000381 25 6 0.000001592 -0.000000049 -0.000000313 26 6 0.000000187 0.000000366 -0.000000083 27 6 0.000000451 0.000001367 0.000000633 28 6 0.000000592 0.000001854 0.000000385 29 6 0.000000142 0.000001179 0.000000437 30 6 -0.000000479 0.000000061 0.000000289 31 6 -0.000000447 -0.000000225 -0.000000242 32 1 -0.000002748 0.000002902 0.000002023 33 1 -0.000002591 0.000000989 0.000001018 34 1 0.000000446 0.000000517 -0.000000000 35 1 0.000000108 -0.000001757 -0.000000746 36 1 0.000000050 -0.000003306 -0.000001334 37 1 -0.000000248 -0.000002187 -0.000000820 38 1 0.000000043 -0.000001229 -0.000000485 39 1 0.000001882 0.000001520 0.000000127 40 1 0.000001524 0.000000544 -0.000000191 41 1 0.000000807 0.000002040 0.000000625 42 1 0.000000141 0.000001469 0.000000578 43 1 -0.000000869 -0.000000464 0.000000065 44 1 -0.000001937 -0.000000966 0.000000158 45 1 -0.000001582 -0.000000610 0.000000165 46 1 0.000002315 -0.000000163 -0.000000693 47 1 0.000002345 -0.000001627 -0.000001307 48 1 0.000001964 -0.000000682 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001247 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 0.000000091 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= 5.28D-11 DEPred=-1.66D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.32272052D-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: 0.29239 0.70761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 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 0.000024 0.000004 NO Predicted change in Energy=-3.980632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947812 6.665227 2 9 0 -2.011081 10.803303 2.889625 3 9 0 2.350917 9.528668 -0.057001 4 8 0 1.107008 8.410693 4.442768 5 7 0 1.134007 11.171113 5.057319 6 7 0 2.182996 10.901955 5.860198 7 7 0 2.700918 12.556611 4.412171 8 7 0 -0.483141 7.355963 6.490744 9 7 0 3.712770 4.224503 12.038979 10 6 0 3.095360 11.756916 5.438413 11 6 0 1.461366 12.153693 4.198996 12 6 0 -0.086772 10.393095 5.138054 13 6 0 -0.044955 9.172881 4.182939 14 6 0 -1.330290 8.308149 4.366306 15 6 0 -1.303753 7.079571 3.447142 16 6 0 -1.463345 7.861027 5.798934 17 6 0 -2.194676 7.256125 8.036025 18 6 0 -0.876024 7.013158 7.769760 19 6 0 2.938093 4.697851 11.320208 20 6 0 0.107443 6.424298 8.696810 21 6 0 -0.143039 6.371665 10.074288 22 6 0 0.779566 5.803364 10.938315 23 6 0 1.975747 5.285409 10.427485 24 6 0 2.242403 5.340053 9.055148 25 6 0 1.310156 5.907444 8.199189 26 6 0 0.061339 9.664369 2.744310 27 6 0 1.175561 9.352818 1.966128 28 6 0 1.266253 9.841955 0.672073 29 6 0 0.287208 10.640516 0.103483 30 6 0 -0.829295 10.957357 0.870825 31 6 0 -0.919826 10.467444 2.162862 32 1 0 4.075970 11.809854 5.889640 33 1 0 0.773242 12.537873 3.458344 34 1 0 0.973103 7.974692 5.303975 35 1 0 -2.195475 8.928521 4.118941 36 1 0 -2.751178 7.051706 8.938612 37 1 0 -1.057154 6.792104 10.479402 38 1 0 0.584322 5.765754 12.003936 39 1 0 3.171384 4.937348 8.667613 40 1 0 1.505800 5.947240 7.133929 41 1 0 1.965740 8.735891 2.374013 42 1 0 0.400649 11.001991 -0.911400 43 1 0 -1.628457 11.578213 0.483465 44 1 0 -0.935155 11.038191 4.903919 45 1 0 -0.171137 10.053145 6.171763 46 1 0 -0.415912 6.478994 3.655724 47 1 0 -2.191698 6.465514 3.611390 48 1 0 -1.283291 7.386199 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660342 4.226028 4.800531 0.000000 5 N 5.455341 3.837416 5.507700 2.828130 0.000000 6 N 5.988039 5.140459 6.076789 3.061575 1.348124 7 N 7.641831 5.253110 5.409662 4.441860 2.188842 8 N 2.555499 5.214097 7.458250 2.799149 4.384660 9 N 9.343796 12.639373 13.277859 9.056302 10.180814 10 C 7.260745 5.786314 5.976525 4.017718 2.082138 11 C 6.583844 3.949163 5.078934 3.767631 1.345119 12 C 4.072410 2.987753 5.803288 2.416289 1.449873 13 C 4.022151 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723320 3.831099 5.624385 2.928298 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272342 17 C 1.716941 6.253129 9.556356 5.014543 5.939693 18 C 2.539520 6.282458 8.831711 4.117572 5.355946 19 C 8.188671 11.525867 12.374266 8.027282 9.185947 20 C 3.984498 7.575435 9.555077 4.800184 6.068935 21 C 4.696624 8.645715 10.900894 6.118355 7.059428 22 C 6.071652 9.877677 11.715118 7.006962 7.970224 23 C 6.755330 10.156834 11.316821 6.807272 8.011786 24 C 6.293541 9.271079 10.029333 5.656147 7.156286 25 C 4.977575 7.949309 9.075302 4.518652 6.132584 26 C 5.240893 2.369221 3.620487 2.355820 2.961571 27 C 6.417437 3.620973 2.346366 2.650668 3.586556 28 C 7.575784 4.072179 1.343947 4.036336 4.584161 29 C 7.801998 3.615414 2.349650 4.947077 5.053622 30 C 6.869154 2.344334 3.607736 4.795158 4.628928 31 C 5.549281 1.353449 4.062862 3.679165 3.618185 32 H 8.066251 6.860424 6.598648 4.739458 3.123442 33 H 6.731454 3.329358 4.888969 4.256066 2.134222 34 H 4.164957 4.768174 5.749198 0.974528 3.209959 35 H 2.834520 2.249450 6.202285 3.358483 4.122526 36 H 2.452787 7.156289 10.634273 6.078245 6.865029 37 H 4.417686 8.637384 11.406994 6.613953 7.305880 38 H 6.771033 10.732366 12.757216 8.027463 8.819044 39 H 7.120637 9.728953 9.893042 5.845947 7.486318 40 H 4.918578 7.346014 8.077767 3.670148 5.633772 41 H 6.582428 4.511668 2.585862 2.263388 3.717824 42 H 8.834456 4.505964 2.589252 5.990066 6.015981 43 H 7.292124 2.556657 4.508675 5.761253 5.358832 44 H 4.094499 2.295685 6.139027 3.359589 2.079095 45 H 3.531373 3.836738 6.740425 2.705685 2.048228 46 H 4.207415 4.672379 5.544383 2.582670 5.136409 47 H 3.481103 4.401134 6.593584 3.918721 5.940849 48 H 4.619296 3.528034 4.881539 3.307603 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481064 6.442471 0.000000 9 N 9.225286 11.340902 7.628540 0.000000 10 C 1.319571 1.359510 5.769008 10.034237 0.000000 11 C 2.201634 1.320710 5.661398 11.375685 2.088905 12 C 2.435627 3.602626 3.348291 10.005539 3.475080 13 C 3.281259 4.363713 2.969707 10.016202 4.256175 14 C 4.615488 5.856805 2.477410 10.048808 5.712249 15 C 5.708842 6.853221 3.164381 10.350680 6.722716 16 C 4.748347 6.427496 1.301726 8.885642 6.007472 17 C 6.098386 8.074299 2.308076 7.753211 7.415470 18 C 5.303468 7.402552 1.381215 6.860018 6.611377 19 C 8.298963 10.466009 6.487999 1.157935 9.189703 20 C 5.692424 7.917670 2.466479 5.385868 6.926876 21 C 6.610032 8.854446 3.731796 4.830898 7.808936 22 C 7.331610 9.585848 4.877077 3.508269 8.429508 23 C 7.242144 9.464684 5.082446 2.596090 8.247713 24 C 6.414513 8.593379 4.250724 3.508515 7.415149 25 C 5.583714 7.777348 2.869304 4.832063 6.710079 26 C 3.967594 4.256078 4.434068 11.371717 4.565328 27 C 4.310282 4.309771 5.216404 11.584444 4.639189 28 C 5.374073 4.839003 6.564866 12.913085 5.452587 29 C 6.066476 5.297378 7.223491 13.976972 6.131357 30 C 5.828448 5.249871 6.683812 13.809031 6.074954 31 C 4.846298 4.746977 5.348137 12.568729 5.339821 32 H 2.099642 2.152052 6.401872 9.771582 1.080743 33 H 3.229944 2.150831 6.134015 12.303668 3.150048 34 H 3.215913 4.977413 1.977850 8.181073 4.339040 35 H 5.108564 6.101121 3.321216 10.943589 6.142781 36 H 6.974750 8.973182 3.350915 7.706360 8.280846 37 H 6.980436 9.174090 4.069007 5.637112 8.203919 38 H 8.165894 10.403394 5.836397 3.487674 9.236093 39 H 6.665960 8.739754 4.893262 3.488173 7.545861 40 H 5.160444 7.247072 2.520729 5.647836 6.257300 41 H 4.110051 4.392320 4.984846 10.808159 4.448953 42 H 7.002951 6.004040 8.298574 14.987221 6.939129 43 H 6.625237 5.927519 7.431456 14.701553 6.848204 44 H 3.264338 3.970950 4.034989 10.905899 4.128838 45 H 2.521803 4.196689 2.733842 9.136850 3.756413 46 H 5.583602 6.871991 2.968321 9.612892 6.585094 47 H 6.623979 7.853687 3.464497 10.531340 7.699995 48 H 6.029577 6.830817 4.169386 11.308702 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956871 2.518776 1.506668 2.483359 17 C 7.216343 4.762571 4.810564 3.914174 4.677902 18 C 6.681231 4.355775 4.268532 3.669723 4.344236 19 C 10.415468 8.933345 8.936726 8.922450 9.254783 20 C 7.408738 5.334211 5.287056 4.936521 5.475388 21 C 8.397917 6.367219 6.524141 6.143338 6.765165 22 C 9.284931 7.447093 7.593983 7.342802 7.879504 23 C 9.286118 7.636788 7.628239 7.536892 7.918291 24 C 8.403447 6.804551 6.607647 6.599923 6.859364 25 C 7.418897 5.607407 5.350669 5.237016 5.548725 26 C 3.205140 2.506589 1.523979 2.531173 3.006432 27 C 3.593367 3.568862 2.536984 3.623738 3.675330 28 C 4.221539 4.698874 3.806982 4.768852 4.683663 29 C 4.521236 5.054501 4.348131 5.121317 5.137269 30 C 4.213676 4.367948 3.843129 4.414485 4.679716 31 C 3.557998 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181552 6.618922 7.568540 33 H 1.081515 2.856767 3.538030 4.810385 5.840128 34 H 4.350107 2.645665 1.931016 2.509191 3.071343 35 H 4.876538 2.762281 2.165304 1.092975 2.159884 36 H 8.138782 5.719107 5.868514 4.950107 5.679090 37 H 8.633254 6.514505 6.807208 6.304200 7.042451 38 H 10.123836 8.306804 8.554092 8.274232 8.860568 39 H 8.658426 7.269013 6.956786 7.080157 7.202034 40 H 6.865556 5.126932 4.638743 4.612705 4.771600 41 H 3.907215 3.820871 2.739721 3.875050 3.818977 42 H 5.344875 6.099527 5.431068 6.173096 6.106329 43 H 4.866555 5.044452 4.688199 5.085142 5.396906 44 H 2.735795 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001794 4.198312 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539929 4.939394 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758708 10.319305 6.777347 27 C 4.886683 7.252467 6.585222 10.595945 7.417491 28 C 6.136733 8.537701 7.935276 11.943184 8.798842 29 C 6.574812 8.974356 8.560528 12.967551 9.573613 30 C 5.854532 8.179455 7.946961 12.750068 9.092422 31 C 4.506645 6.814093 6.585691 11.490376 7.752083 32 H 6.803343 8.041419 7.146005 9.020334 7.254903 33 H 5.688020 7.593455 7.199365 11.312004 8.078404 34 H 2.488812 4.244439 3.228609 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818128 2.734842 2.724671 4.588556 2.160833 38 H 6.861862 5.068367 4.649394 2.673600 3.405609 39 H 6.185300 5.879645 4.636446 2.673582 3.405819 40 H 3.776323 4.027466 2.685805 4.597539 2.150717 41 H 4.924846 7.180331 6.336996 9.863349 6.983874 42 H 7.639942 10.041098 9.638632 13.992607 10.647016 43 H 6.488370 8.720219 8.631106 13.624528 9.850646 44 H 3.342815 5.069567 4.941400 9.816860 6.063088 45 H 2.571806 3.923456 3.505993 8.053135 4.429673 46 H 2.756897 4.791135 4.174006 8.553720 5.068475 47 H 2.695051 4.494716 4.395788 9.426837 5.581151 48 H 3.437681 5.711738 5.399114 10.229165 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038174 9.086524 9.048283 7.955088 6.740158 27 C 8.738892 9.656892 9.422243 8.215512 7.123184 28 C 10.120804 11.042771 10.790438 9.565351 8.493514 29 C 10.854729 11.875775 11.752163 10.585367 9.433389 30 C 10.305496 11.423941 11.461632 10.390985 9.153348 31 C 8.942565 10.082170 10.175551 9.153876 7.886930 32 H 8.055135 8.510776 8.220180 7.432410 6.915358 33 H 9.090237 10.064969 10.129816 9.235326 8.168627 34 H 5.154741 6.041349 5.872639 4.756442 3.573426 35 H 6.798248 8.069779 8.394587 7.545728 6.169666 36 H 2.924826 4.245389 5.261214 5.280075 4.283751 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326509 9.129841 8.761527 7.499722 6.508654 42 H 11.934021 12.945464 12.795725 11.609551 10.477807 43 H 11.013560 12.184061 12.307445 11.285918 10.016260 44 H 7.009753 8.170533 8.489855 7.732940 6.498060 45 H 5.365052 6.456353 6.741780 6.029289 4.846805 46 H 6.425258 7.410922 7.280207 6.125161 4.893776 47 H 6.780477 7.934146 8.075853 7.110725 5.798475 48 H 7.825598 8.926432 8.915813 7.805252 6.523437 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532944 5.462906 6.244209 7.014391 7.069432 33 H 3.045270 3.540218 3.908239 3.884750 3.429490 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287362 8.326460 9.605254 10.008539 9.167166 37 H 8.326618 9.166138 10.530123 11.147971 10.475017 38 H 10.060486 10.675868 12.061988 12.863605 12.365161 39 H 8.191620 8.269799 9.571487 10.685921 10.631832 40 H 5.930622 6.197837 7.548627 8.540431 8.353467 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969557 4.035292 45 H 3.457257 4.471177 5.688346 6.113845 5.417630 46 H 3.347396 3.694101 4.800142 5.516435 5.289828 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667836 3.178191 3.938665 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375650 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967822 4.926350 0.000000 35 H 2.796750 7.125200 4.719861 3.514824 0.000000 36 H 7.805890 8.862627 8.517799 5.285145 5.201969 37 H 9.093504 8.520134 9.255239 5.683792 6.805551 38 H 11.009772 9.279405 10.905248 7.065411 8.938877 39 H 9.467405 7.467714 9.521321 5.037058 8.088452 40 H 7.143348 6.521063 7.581755 2.782635 5.628288 41 H 3.371846 5.124642 4.129514 3.185818 4.516369 42 H 3.388286 7.772695 4.646765 6.937084 6.028554 43 H 2.134559 7.862626 3.941955 6.556737 4.534210 44 H 2.799890 5.165122 2.693947 3.631326 2.579788 45 H 4.099203 4.604729 3.798469 2.526324 3.094641 46 H 4.288391 7.320208 6.177625 2.623586 3.062939 47 H 4.441997 8.546113 6.759277 3.893382 2.514761 48 H 3.111579 7.776579 5.647242 3.725145 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304592 0.000000 38 H 4.709081 2.464151 0.000000 39 H 6.294497 4.960164 4.302347 0.000000 40 H 4.753798 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866427 10.171797 7.449290 5.535786 42 H 11.070750 12.231055 13.937640 11.671091 9.565521 43 H 9.656049 11.097386 13.092071 11.581012 9.260675 44 H 5.955565 7.009290 8.973162 8.261316 6.070337 45 H 4.829152 5.474958 7.277821 6.600992 4.538319 46 H 5.804341 6.860889 8.438117 6.353298 4.009196 47 H 5.388500 6.968747 8.867399 7.527505 5.133068 48 H 6.710702 8.105398 9.918126 8.070744 5.680624 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522589 6.479421 6.126625 4.755406 4.377776 47 H 4.895917 6.910537 6.020037 4.915171 4.848636 48 H 3.518309 5.183449 4.621826 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904104946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2238 1240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000002945 -0.000001186 2 9 -0.000000996 -0.000001299 -0.000000286 3 9 0.000001006 0.000002863 0.000000897 4 8 0.000000415 0.000000896 0.000000227 5 7 -0.000002055 0.000000597 0.000001049 6 7 -0.000002154 0.000001623 0.000000980 7 7 -0.000002662 0.000002171 0.000001711 8 7 0.000000602 -0.000000839 -0.000000589 9 7 0.000001200 0.000001319 0.000000061 10 6 -0.000002586 0.000002140 0.000001687 11 6 -0.000002718 0.000001023 0.000001240 12 6 -0.000001174 -0.000000143 0.000000247 13 6 -0.000000179 -0.000000043 -0.000000007 14 6 0.000000562 -0.000001061 -0.000000616 15 6 0.000001811 -0.000000875 -0.000000861 16 6 0.000000527 -0.000001597 -0.000000668 17 6 0.000000094 -0.000002639 -0.000001079 18 6 0.000000490 -0.000001464 -0.000000842 19 6 0.000001500 0.000000561 0.000000355 20 6 0.000000636 -0.000000948 -0.000000450 21 6 0.000000169 -0.000001396 -0.000000747 22 6 0.000000139 -0.000000781 -0.000000418 23 6 0.000000898 0.000000258 -0.000000273 24 6 0.000001402 0.000000781 -0.000000318 25 6 0.000001123 0.000000218 -0.000000296 26 6 0.000000029 0.000000383 0.000000110 27 6 0.000000430 0.000001463 0.000000530 28 6 0.000000545 0.000001818 0.000000585 29 6 0.000000089 0.000001158 0.000000447 30 6 -0.000000475 0.000000087 0.000000195 31 6 -0.000000448 -0.000000292 0.000000047 32 1 -0.000002792 0.000002939 0.000001971 33 1 -0.000002616 0.000000862 0.000000972 34 1 0.000000493 0.000000521 0.000000094 35 1 0.000000124 -0.000001741 -0.000000749 36 1 0.000000040 -0.000003272 -0.000001370 37 1 -0.000000250 -0.000002281 -0.000000850 38 1 0.000000064 -0.000001302 -0.000000477 39 1 0.000001889 0.000001572 0.000000159 40 1 0.000001540 0.000000590 -0.000000168 41 1 0.000000859 0.000002007 0.000000587 42 1 0.000000119 0.000001483 0.000000565 43 1 -0.000000820 -0.000000464 0.000000031 44 1 -0.000001863 -0.000000906 0.000000120 45 1 -0.000001500 -0.000000593 0.000000172 46 1 0.000002259 -0.000000199 -0.000000703 47 1 0.000002279 -0.000001631 -0.000001295 48 1 0.000001937 -0.000000623 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000057 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= -7.28D-11 DEPred=-3.98D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.77939163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65496 0.34504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 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D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 -0.00000 0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.089371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947801 6.665224 2 9 0 -2.011082 10.803307 2.889624 3 9 0 2.350912 9.528663 -0.057002 4 8 0 1.107004 8.410694 4.442767 5 7 0 1.134011 11.171108 5.057323 6 7 0 2.182992 10.901947 5.860211 7 7 0 2.700936 12.556591 4.412179 8 7 0 -0.483142 7.355967 6.490744 9 7 0 3.712780 4.224520 12.038978 10 6 0 3.095365 11.756899 5.438428 11 6 0 1.461382 12.153681 4.198997 12 6 0 -0.086773 10.393098 5.138053 13 6 0 -0.044959 9.172883 4.182939 14 6 0 -1.330295 8.308153 4.366306 15 6 0 -1.303760 7.079576 3.447140 16 6 0 -1.463348 7.861028 5.798934 17 6 0 -2.194679 7.256114 8.036022 18 6 0 -0.876025 7.013156 7.769758 19 6 0 2.938100 4.697864 11.320208 20 6 0 0.107444 6.424300 8.696808 21 6 0 -0.143043 6.371657 10.074285 22 6 0 0.779564 5.803360 10.938312 23 6 0 1.975752 5.285418 10.427484 24 6 0 2.242413 5.340073 9.055148 25 6 0 1.310163 5.907460 8.199189 26 6 0 0.061336 9.664370 2.744310 27 6 0 1.175558 9.352817 1.966128 28 6 0 1.266249 9.841953 0.672072 29 6 0 0.287205 10.640514 0.103482 30 6 0 -0.829297 10.957358 0.870824 31 6 0 -0.919828 10.467446 2.162861 32 1 0 4.075972 11.809833 5.889662 33 1 0 0.773266 12.537861 3.458338 34 1 0 0.973099 7.974693 5.303975 35 1 0 -2.195479 8.928526 4.118943 36 1 0 -2.751183 7.051689 8.938607 37 1 0 -1.057163 6.792084 10.479398 38 1 0 0.584316 5.765741 12.003932 39 1 0 3.171398 4.937379 8.667615 40 1 0 1.505811 5.947264 7.133930 41 1 0 1.965735 8.735889 2.374012 42 1 0 0.400646 11.001988 -0.911402 43 1 0 -1.628459 11.578214 0.483463 44 1 0 -0.935152 11.038198 4.903914 45 1 0 -0.171145 10.053149 6.171762 46 1 0 -0.415918 6.478999 3.655719 47 1 0 -2.191705 6.465519 3.611391 48 1 0 -1.283302 7.386206 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828590 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226028 4.800530 0.000000 5 N 5.455349 3.837422 5.507704 2.828126 0.000000 6 N 5.988039 5.140465 6.076802 3.061575 1.348124 7 N 7.641839 5.253122 5.409662 4.441848 2.188842 8 N 2.555499 5.214097 7.458247 2.799146 4.384652 9 N 9.343797 12.639372 13.277853 9.056298 10.180798 10 C 7.260747 5.786324 5.976537 4.017712 2.082138 11 C 6.583856 3.949174 5.078928 3.767620 1.345119 12 C 4.072420 2.987753 5.803288 2.416289 1.449873 13 C 4.022155 2.862968 4.883019 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723314 3.831097 5.624382 2.928299 5.027530 16 C 1.734084 4.173859 7.184816 2.957707 4.272340 17 C 1.716941 6.253135 9.556355 5.014543 5.939697 18 C 2.539520 6.282460 8.831709 4.117570 5.355942 19 C 8.188672 11.525866 12.374260 8.027279 9.185932 20 C 3.984498 7.575437 9.555073 4.800182 6.068927 21 C 4.696624 8.645719 10.900894 6.118356 7.059427 22 C 6.071651 9.877680 11.715117 7.006962 7.970219 23 C 6.755330 10.156834 11.316816 6.807269 8.011773 24 C 6.293541 9.271075 10.029324 5.656140 7.156265 25 C 4.977575 7.949306 9.075294 4.518645 6.132564 26 C 5.240897 2.369221 3.620487 2.355820 2.961574 27 C 6.417439 3.620973 2.346366 2.650668 3.586559 28 C 7.575785 4.072179 1.343947 4.036336 4.584165 29 C 7.802001 3.615414 2.349650 4.947077 5.053628 30 C 6.869159 2.344334 3.607736 4.795158 4.628936 31 C 5.549286 1.353449 4.062862 3.679164 3.618191 32 H 8.066250 6.860434 6.598665 4.739453 3.123442 33 H 6.731472 3.329371 4.888952 4.256053 2.134223 34 H 4.164957 4.768174 5.749197 0.974529 3.209953 35 H 2.834521 2.249451 6.202286 3.358482 4.122527 36 H 2.452787 7.156296 10.634273 6.078246 6.865035 37 H 4.417685 8.637391 11.406996 6.613957 7.305887 38 H 6.771033 10.732370 12.757217 8.027465 8.819044 39 H 7.120637 9.728946 9.893030 5.845937 7.486290 40 H 4.918578 7.346007 8.077755 3.670135 5.633745 41 H 6.582428 4.511668 2.585862 2.263387 3.717824 42 H 8.834459 4.505964 2.589252 5.990065 6.015988 43 H 7.292130 2.556657 4.508675 5.761253 5.358841 44 H 4.094518 2.295683 6.139023 3.359589 2.079095 45 H 3.531379 3.836735 6.740427 2.705688 2.048228 46 H 4.207410 4.672375 5.544376 2.582670 5.136406 47 H 3.481093 4.401133 6.593582 3.918721 5.940848 48 H 4.619290 3.528029 4.881539 3.307606 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481051 6.442458 0.000000 9 N 9.225261 11.340869 7.628541 0.000000 10 C 1.319571 1.359510 5.768993 10.034202 0.000000 11 C 2.201634 1.320710 5.661390 11.375662 2.088905 12 C 2.435626 3.602626 3.348289 10.005535 3.475080 13 C 3.281261 4.363710 2.969705 10.016199 4.256175 14 C 4.615485 5.856803 2.477410 10.048809 5.712246 15 C 5.708842 6.853217 3.164384 10.350686 6.722714 16 C 4.748341 6.427493 1.301726 8.885642 6.007465 17 C 6.098382 8.074301 2.308076 7.753212 7.415466 18 C 5.303457 7.402544 1.381215 6.860019 6.611364 19 C 8.298940 10.465978 6.487999 1.157935 9.189670 20 C 5.692408 7.917654 2.466479 5.385869 6.926856 21 C 6.610022 8.854438 3.731797 4.830899 7.808924 22 C 7.331597 9.585834 4.877077 3.508270 8.429490 23 C 7.242122 9.464658 5.082446 2.596090 8.247683 24 C 6.414483 8.593343 4.250723 3.508515 7.415109 25 C 5.583686 7.777315 2.869303 4.832064 6.710043 26 C 3.967602 4.256080 4.434067 11.371714 4.565335 27 C 4.310292 4.309770 5.216401 11.584440 4.639196 28 C 5.374086 4.839007 6.564863 12.913080 5.452599 29 C 6.066489 5.297388 7.223489 13.976967 6.131372 30 C 5.828460 5.249884 6.683811 13.809027 6.074968 31 C 4.846306 4.746987 5.348136 12.568726 5.339831 32 H 2.099642 2.152052 6.401854 9.771539 1.080743 33 H 3.229944 2.150831 6.134009 12.303649 3.150048 34 H 3.215907 4.977399 1.977847 8.181071 4.339029 35 H 5.108562 6.101124 3.321216 10.943589 6.142781 36 H 6.974746 8.973187 3.350914 7.706361 8.280844 37 H 6.980434 9.174093 4.069008 5.637112 8.203917 38 H 8.165885 10.403386 5.836398 3.487675 9.236081 39 H 6.665924 8.739706 4.893261 3.488173 7.545813 40 H 5.160409 7.247031 2.520728 5.647836 6.257257 41 H 4.110060 4.392312 4.984844 10.808154 4.448955 42 H 7.002965 6.004052 8.298573 14.987217 6.939146 43 H 6.625249 5.927536 7.431456 14.701550 6.848220 44 H 3.264337 3.970951 4.034993 10.905899 4.128838 45 H 2.521801 4.196689 2.733840 9.136849 3.756412 46 H 5.583601 6.871982 2.968326 9.612901 6.585089 47 H 6.623977 7.853684 3.464500 10.531346 7.699992 48 H 6.029581 6.830816 4.169389 11.308709 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827336 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956874 2.518776 1.506668 2.483358 17 C 7.216350 4.762579 4.810566 3.914174 4.677898 18 C 6.681228 4.355778 4.268532 3.669723 4.344237 19 C 10.415447 8.933341 8.936724 8.922451 9.254789 20 C 7.408729 5.334212 5.287055 4.936521 5.475390 21 C 8.397916 6.367224 6.524144 6.143339 6.765165 22 C 9.284925 7.447096 7.593984 7.342803 7.879506 23 C 9.286100 7.636785 7.628237 7.536893 7.918295 24 C 8.403420 6.804543 6.607641 6.599923 6.859370 25 C 7.418873 5.607399 5.350664 5.237016 5.548731 26 C 3.205139 2.506589 1.523979 2.531172 3.006430 27 C 3.593361 3.568862 2.536984 3.623738 3.675329 28 C 4.221536 4.698874 3.806981 4.768852 4.683661 29 C 4.521240 5.054501 4.348131 5.121316 5.137266 30 C 4.213684 4.367949 3.843129 4.414485 4.679713 31 C 3.558005 3.090514 2.553822 3.112266 3.643411 32 H 3.132516 4.460998 5.181552 6.618919 7.568538 33 H 1.081515 2.856768 3.538024 4.810385 5.840123 34 H 4.350096 2.645664 1.931016 2.509191 3.071345 35 H 4.876542 2.762280 2.165304 1.092975 2.159884 36 H 8.138791 5.719117 5.868517 4.950107 5.679085 37 H 8.633262 6.514516 6.807213 6.304201 7.042450 38 H 10.123835 8.306810 8.554095 8.274233 8.860569 39 H 8.658390 7.269000 6.956779 7.080157 7.202042 40 H 6.865524 5.126918 4.638734 4.612704 4.771608 41 H 3.907204 3.820871 2.739721 3.875049 3.818977 42 H 5.344880 6.099527 5.431068 6.173095 6.106326 43 H 4.866567 5.044453 4.688199 5.085142 5.396903 44 H 2.735797 1.091202 2.188984 2.810393 4.234236 45 H 3.311975 1.091438 2.178579 2.765558 4.189095 46 H 6.001786 4.198312 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239772 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227934 0.000000 21 C 4.715937 3.024235 2.501925 3.721203 1.401056 22 C 5.973095 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939394 3.765115 2.454976 2.421167 25 C 4.155720 3.758911 2.487246 3.722105 1.400458 26 C 3.861015 6.236307 5.758708 10.319302 6.777346 27 C 4.886682 7.252467 6.585221 10.595941 7.417489 28 C 6.136732 8.537701 7.935275 11.943179 8.798839 29 C 6.574812 8.974358 8.560527 12.967547 9.573611 30 C 5.854532 8.179458 7.946962 12.750065 9.092421 31 C 4.506646 6.814097 6.585692 11.490374 7.752083 32 H 6.803334 8.041411 7.145988 9.020293 7.254878 33 H 5.688023 7.593467 7.199366 11.311988 8.078399 34 H 2.488811 4.244438 3.228607 7.126984 3.829412 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818129 2.734841 2.724670 4.588557 2.160833 38 H 6.861863 5.068367 4.649395 2.673601 3.405610 39 H 6.185299 5.879646 4.636447 2.673583 3.405820 40 H 3.776323 4.027467 2.685805 4.597540 2.150717 41 H 4.924844 7.180330 6.336994 9.863344 6.983871 42 H 7.639942 10.041100 9.638632 13.992603 10.647014 43 H 6.488372 8.720224 8.631107 13.624526 9.850646 44 H 3.342823 5.069583 4.941409 9.816861 6.063094 45 H 2.571806 3.923463 3.505996 8.053135 4.429674 46 H 2.756897 4.791132 4.174008 8.553728 5.068479 47 H 2.695050 4.494709 4.395787 9.426843 5.581152 48 H 3.437680 5.711735 5.399114 10.229171 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038176 9.086525 9.048281 7.955082 6.740152 27 C 8.738893 9.656892 9.422239 8.215504 7.123177 28 C 10.120804 11.042771 10.790434 9.565343 8.493506 29 C 10.854731 11.875775 11.752160 10.585360 9.433383 30 C 10.305499 11.423942 11.461630 10.390979 9.153343 31 C 8.942568 10.082172 10.175549 9.153870 7.886925 32 H 8.055118 8.510752 8.220142 7.432364 6.915318 33 H 9.090240 10.064968 10.129803 9.235304 8.168607 34 H 5.154741 6.041349 5.872636 4.756436 3.573420 35 H 6.798248 8.069779 8.394587 7.545727 6.169665 36 H 2.924825 4.245388 5.261215 5.280076 4.283752 37 H 1.084662 2.135824 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326509 9.129840 8.761522 7.499713 6.508646 42 H 11.934023 12.945465 12.795721 11.609544 10.477801 43 H 11.013563 12.184063 12.307444 11.285913 10.016255 44 H 7.009764 8.170542 8.489857 7.732936 6.498058 45 H 5.365060 6.456358 6.741780 6.029284 4.846800 46 H 6.425261 7.410926 7.280214 6.125170 4.893784 47 H 6.780474 7.934146 8.075857 7.110733 5.798482 48 H 7.825599 8.926434 8.915819 7.805259 6.523443 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532951 5.462916 6.244224 7.014409 7.069449 33 H 3.045263 3.540203 3.908226 3.884744 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021807 4.066066 36 H 7.287365 8.326460 9.605255 10.008541 9.167170 37 H 8.326623 9.166142 10.530127 11.147976 10.475023 38 H 10.060489 10.675870 12.061990 12.863608 12.365164 39 H 8.191611 8.269789 9.571476 10.685911 10.631823 40 H 5.930612 6.197825 7.548616 8.540422 8.353459 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990764 4.917891 4.969553 4.035288 45 H 3.457257 4.471178 5.688347 6.113845 5.417629 46 H 3.347392 3.694096 4.800135 5.516428 5.289823 47 H 4.007577 4.730944 5.656620 5.990075 5.435391 48 H 2.667835 3.178191 3.938664 4.280919 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375662 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434364 4.967811 4.926338 0.000000 35 H 2.796751 7.125199 4.719867 3.514823 0.000000 36 H 7.805894 8.862620 8.517815 5.285145 5.201969 37 H 9.093510 8.520126 9.255253 5.683795 6.805551 38 H 11.009776 9.279386 10.905251 7.065412 8.938877 39 H 9.467397 7.467657 9.521289 5.037050 8.088451 40 H 7.143340 6.521015 7.581726 2.782622 5.628287 41 H 3.371846 5.124648 4.129495 3.185817 4.516370 42 H 3.388286 7.772716 4.646760 6.937084 6.028556 43 H 2.134559 7.862644 3.941965 6.556737 4.534211 44 H 2.799886 5.165122 2.693951 3.631327 2.579790 45 H 4.099202 4.604728 3.798470 2.526326 3.094635 46 H 4.288387 7.320203 6.177615 2.623589 3.062939 47 H 4.441996 8.546109 6.759276 3.893383 2.514762 48 H 3.111575 7.776583 5.647237 3.725148 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304590 0.000000 38 H 4.709080 2.464151 0.000000 39 H 6.294499 4.960164 4.302347 0.000000 40 H 4.753799 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866429 10.171798 7.449278 5.535773 42 H 11.070753 12.231060 13.937643 11.671081 9.565511 43 H 9.656055 11.097393 13.092075 11.581005 9.260667 44 H 5.955583 7.009308 8.973174 8.261308 6.070328 45 H 4.829160 5.474970 7.277829 6.600984 4.538308 46 H 5.804338 6.860889 8.438120 6.353309 4.009207 47 H 5.388492 6.968741 8.867397 7.527516 5.133079 48 H 6.710697 8.105398 9.918127 8.070753 5.680632 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966872 4.506959 0.000000 45 H 4.552399 7.169272 6.066822 1.778052 0.000000 46 H 3.522585 6.479414 6.126619 4.755407 4.377777 47 H 4.895916 6.910535 6.020035 4.915174 4.848634 48 H 3.518311 5.183446 4.621820 4.442186 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906139444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2286 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2038 58. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000002924 -0.000001232 2 9 -0.000001015 -0.000001305 -0.000000259 3 9 0.000000994 0.000002874 0.000000912 4 8 0.000000476 0.000000839 0.000000276 5 7 -0.000002089 0.000000807 0.000000869 6 7 -0.000001942 0.000001241 0.000001213 7 7 -0.000003088 0.000002113 0.000001742 8 7 0.000000601 -0.000000905 -0.000000546 9 7 0.000001315 0.000001217 0.000000189 10 6 -0.000002586 0.000002324 0.000001551 11 6 -0.000002370 0.000001274 0.000001084 12 6 -0.000001400 -0.000000304 0.000000278 13 6 -0.000000103 -0.000000083 0.000000107 14 6 0.000000583 -0.000001020 -0.000000566 15 6 0.000001770 -0.000000907 -0.000000873 16 6 0.000000326 -0.000001540 -0.000000759 17 6 0.000000154 -0.000002605 -0.000001108 18 6 0.000000409 -0.000001479 -0.000000758 19 6 0.000000965 0.000000919 -0.000000175 20 6 0.000000583 -0.000000881 -0.000000548 21 6 0.000000233 -0.000001428 -0.000000510 22 6 0.000000482 -0.000000884 -0.000000496 23 6 0.000000993 0.000000185 -0.000000136 24 6 0.000001316 0.000000716 -0.000000004 25 6 0.000001369 0.000000076 -0.000000266 26 6 -0.000000008 0.000000404 0.000000141 27 6 0.000000547 0.000001431 0.000000438 28 6 0.000000532 0.000001833 0.000000559 29 6 0.000000055 0.000001180 0.000000467 30 6 -0.000000415 0.000000082 0.000000155 31 6 -0.000000506 -0.000000239 -0.000000089 32 1 -0.000002792 0.000002906 0.000001989 33 1 -0.000002551 0.000000809 0.000001095 34 1 0.000000503 0.000000564 0.000000065 35 1 0.000000116 -0.000001759 -0.000000740 36 1 0.000000045 -0.000003277 -0.000001336 37 1 -0.000000268 -0.000002213 -0.000000841 38 1 0.000000054 -0.000001239 -0.000000559 39 1 0.000001808 0.000001556 0.000000128 40 1 0.000001515 0.000000552 -0.000000206 41 1 0.000000839 0.000002013 0.000000602 42 1 0.000000116 0.000001474 0.000000591 43 1 -0.000000819 -0.000000473 0.000000045 44 1 -0.000001866 -0.000000919 0.000000157 45 1 -0.000001485 -0.000000555 0.000000181 46 1 0.000002264 -0.000000199 -0.000000705 47 1 0.000002296 -0.000001617 -0.000001309 48 1 0.000001939 -0.000000635 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000051 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= 4.73D-11 DEPred=-9.09D-12 R=-5.20D+00 Trust test=-5.20D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.54857863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43330 0.56670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 -0.00000 -0.00000 2.24753 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.295602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.947806 6.665226 2 9 0 -2.011081 10.803306 2.889624 3 9 0 2.350915 9.528665 -0.057001 4 8 0 1.107006 8.410694 4.442768 5 7 0 1.134009 11.171111 5.057322 6 7 0 2.182994 10.901951 5.860204 7 7 0 2.700927 12.556601 4.412175 8 7 0 -0.483141 7.355965 6.490744 9 7 0 3.712776 4.224512 12.038978 10 6 0 3.095363 11.756907 5.438419 11 6 0 1.461373 12.153688 4.198997 12 6 0 -0.086773 10.393097 5.138054 13 6 0 -0.044957 9.172882 4.182940 14 6 0 -1.330293 8.308152 4.366306 15 6 0 -1.303757 7.079574 3.447141 16 6 0 -1.463347 7.861027 5.798934 17 6 0 -2.194678 7.256118 8.036023 18 6 0 -0.876025 7.013156 7.769759 19 6 0 2.938097 4.697858 11.320208 20 6 0 0.107443 6.424299 8.696809 21 6 0 -0.143041 6.371662 10.074287 22 6 0 0.779565 5.803363 10.938314 23 6 0 1.975750 5.285414 10.427484 24 6 0 2.242408 5.340063 9.055148 25 6 0 1.310159 5.907451 8.199188 26 6 0 0.061338 9.664370 2.744310 27 6 0 1.175560 9.352817 1.966128 28 6 0 1.266251 9.841954 0.672073 29 6 0 0.287207 10.640514 0.103483 30 6 0 -0.829295 10.957357 0.870825 31 6 0 -0.919826 10.467445 2.162861 32 1 0 4.075972 11.809842 5.889649 33 1 0 0.773253 12.537868 3.458342 34 1 0 0.973101 7.974693 5.303976 35 1 0 -2.195477 8.928524 4.118942 36 1 0 -2.751181 7.051695 8.938609 37 1 0 -1.057158 6.792095 10.479400 38 1 0 0.584320 5.765748 12.003934 39 1 0 3.171391 4.937363 8.667614 40 1 0 1.505805 5.947251 7.133930 41 1 0 1.965738 8.735890 2.374013 42 1 0 0.400648 11.001989 -0.911401 43 1 0 -1.628457 11.578213 0.483463 44 1 0 -0.935154 11.038195 4.903917 45 1 0 -0.171141 10.053147 6.171763 46 1 0 -0.415915 6.478997 3.655721 47 1 0 -2.191701 6.465517 3.611391 48 1 0 -1.283297 7.386203 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226028 4.800530 0.000000 5 N 5.455346 3.837419 5.507703 2.828128 0.000000 6 N 5.988040 5.140462 6.076794 3.061574 1.348124 7 N 7.641836 5.253115 5.409661 4.441853 2.188842 8 N 2.555499 5.214098 7.458248 2.799147 4.384656 9 N 9.343797 12.639373 13.277855 9.056300 10.180806 10 C 7.260747 5.786318 5.976530 4.017714 2.082138 11 C 6.583851 3.949168 5.078932 3.767626 1.345119 12 C 4.072416 2.987753 5.803289 2.416289 1.449873 13 C 4.022154 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840159 15 C 3.723317 3.831098 5.624383 2.928298 5.027530 16 C 1.734084 4.173859 7.184816 2.957708 4.272341 17 C 1.716941 6.253133 9.556355 5.014543 5.939696 18 C 2.539520 6.282460 8.831710 4.117571 5.355944 19 C 8.188672 11.525866 12.374262 8.027280 9.185940 20 C 3.984498 7.575436 9.555074 4.800183 6.068931 21 C 4.696624 8.645717 10.900893 6.118355 7.059427 22 C 6.071651 9.877679 11.715117 7.006961 7.970221 23 C 6.755330 10.156835 11.316818 6.807270 8.011779 24 C 6.293541 9.271077 10.029328 5.656143 7.156276 25 C 4.977575 7.949308 9.075297 4.518649 6.132574 26 C 5.240895 2.369221 3.620487 2.355820 2.961573 27 C 6.417438 3.620973 2.346366 2.650668 3.586558 28 C 7.575785 4.072179 1.343947 4.036336 4.584163 29 C 7.802000 3.615414 2.349650 4.947077 5.053625 30 C 6.869157 2.344334 3.607736 4.795158 4.628932 31 C 5.549285 1.353449 4.062862 3.679165 3.618188 32 H 8.066252 6.860428 6.598654 4.739454 3.123442 33 H 6.731464 3.329364 4.888963 4.256061 2.134223 34 H 4.164957 4.768174 5.749197 0.974529 3.209956 35 H 2.834521 2.249451 6.202286 3.358483 4.122527 36 H 2.452787 7.156294 10.634273 6.078246 6.865033 37 H 4.417686 8.637388 11.406994 6.613954 7.305883 38 H 6.771033 10.732368 12.757216 8.027463 8.819043 39 H 7.120637 9.728950 9.893035 5.845942 7.486304 40 H 4.918578 7.346011 8.077761 3.670142 5.633759 41 H 6.582428 4.511668 2.585862 2.263387 3.717824 42 H 8.834458 4.505964 2.589252 5.990065 6.015985 43 H 7.292128 2.556657 4.508675 5.761253 5.358837 44 H 4.094509 2.295684 6.139025 3.359589 2.079095 45 H 3.531377 3.836737 6.740426 2.705686 2.048228 46 H 4.207412 4.672377 5.544378 2.582670 5.136407 47 H 3.481097 4.401134 6.593583 3.918721 5.940849 48 H 4.619292 3.528031 4.881539 3.307605 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481057 6.442464 0.000000 9 N 9.225273 11.340885 7.628540 0.000000 10 C 1.319571 1.359510 5.769000 10.034219 0.000000 11 C 2.201634 1.320710 5.661394 11.375673 2.088905 12 C 2.435626 3.602626 3.348290 10.005537 3.475080 13 C 3.281259 4.363711 2.969706 10.016200 4.256174 14 C 4.615486 5.856804 2.477410 10.048809 5.712247 15 C 5.708842 6.853218 3.164383 10.350683 6.722714 16 C 4.748344 6.427495 1.301726 8.885642 6.007469 17 C 6.098385 8.074301 2.308076 7.753212 7.415469 18 C 5.303463 7.402549 1.381215 6.860019 6.611371 19 C 8.298951 10.465993 6.487999 1.157935 9.189687 20 C 5.692416 7.917662 2.466479 5.385869 6.926866 21 C 6.610027 8.854442 3.731796 4.830899 7.808930 22 C 7.331604 9.585841 4.877077 3.508269 8.429498 23 C 7.242133 9.464671 5.082446 2.596090 8.247698 24 C 6.414499 8.593361 4.250724 3.508515 7.415129 25 C 5.583701 7.777332 2.869304 4.832064 6.710061 26 C 3.967597 4.256078 4.434067 11.371716 4.565330 27 C 4.310286 4.309770 5.216402 11.584442 4.639191 28 C 5.374078 4.839004 6.564864 12.913082 5.452591 29 C 6.066482 5.297382 7.223490 13.976969 6.131363 30 C 5.828453 5.249877 6.683812 13.809029 6.074960 31 C 4.846301 4.746981 5.348137 12.568727 5.339825 32 H 2.099642 2.152052 6.401863 9.771560 1.080743 33 H 3.229944 2.150831 6.134012 12.303658 3.150048 34 H 3.215909 4.977406 1.977848 8.181072 4.339034 35 H 5.108563 6.101122 3.321216 10.943589 6.142780 36 H 6.974750 8.973186 3.350915 7.706361 8.280846 37 H 6.980435 9.174091 4.069007 5.637112 8.203918 38 H 8.165890 10.403389 5.836397 3.487675 9.236087 39 H 6.665942 8.739731 4.893262 3.488173 7.545837 40 H 5.160427 7.247052 2.520729 5.647836 6.257279 41 H 4.110054 4.392315 4.984844 10.808156 4.448953 42 H 7.002957 6.004045 8.298573 14.987219 6.939136 43 H 6.625242 5.927527 7.431456 14.701552 6.848211 44 H 3.264337 3.970951 4.034991 10.905899 4.128838 45 H 2.521803 4.196689 2.733841 9.136850 3.756413 46 H 5.583600 6.871986 2.968323 9.612897 6.585090 47 H 6.623977 7.853685 3.464498 10.531343 7.699993 48 H 6.029578 6.830816 4.169387 11.308706 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956873 2.518776 1.506668 2.483358 17 C 7.216348 4.762576 4.810565 3.914174 4.677900 18 C 6.681230 4.355776 4.268532 3.669723 4.344237 19 C 10.415458 8.933343 8.936725 8.922451 9.254787 20 C 7.408734 5.334212 5.287055 4.936521 5.475389 21 C 8.397916 6.367221 6.524142 6.143338 6.765165 22 C 9.284927 7.447094 7.593983 7.342803 7.879506 23 C 9.286109 7.636786 7.628238 7.536892 7.918293 24 C 8.403434 6.804547 6.607644 6.599923 6.859367 25 C 7.418886 5.607404 5.350667 5.237016 5.548728 26 C 3.205139 2.506589 1.523979 2.531172 3.006431 27 C 3.593365 3.568862 2.536984 3.623738 3.675329 28 C 4.221538 4.698874 3.806982 4.768852 4.683662 29 C 4.521239 5.054501 4.348131 5.121317 5.137267 30 C 4.213680 4.367949 3.843129 4.414485 4.679714 31 C 3.558002 3.090514 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181551 6.618920 7.568538 33 H 1.081515 2.856767 3.538028 4.810385 5.840126 34 H 4.350102 2.645665 1.931016 2.509191 3.071344 35 H 4.876540 2.762281 2.165304 1.092975 2.159884 36 H 8.138787 5.719113 5.868516 4.950107 5.679087 37 H 8.633257 6.514510 6.807210 6.304200 7.042451 38 H 10.123835 8.306806 8.554093 8.274232 8.860568 39 H 8.658409 7.269007 6.956783 7.080157 7.202038 40 H 6.865541 5.126926 4.638739 4.612704 4.771604 41 H 3.907210 3.820871 2.739721 3.875049 3.818977 42 H 5.344878 6.099528 5.431068 6.173096 6.106327 43 H 4.866561 5.044453 4.688199 5.085142 5.396904 44 H 2.735796 1.091203 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001789 4.198312 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539928 4.939394 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722105 1.400458 26 C 3.861015 6.236306 5.758708 10.319303 6.777347 27 C 4.886683 7.252467 6.585221 10.595942 7.417490 28 C 6.136732 8.537701 7.935275 11.943181 8.798840 29 C 6.574812 8.974358 8.560527 12.967548 9.573612 30 C 5.854532 8.179457 7.946962 12.750066 9.092422 31 C 4.506646 6.814096 6.585692 11.490375 7.752083 32 H 6.803339 8.041416 7.145997 9.020313 7.254891 33 H 5.688022 7.593462 7.199366 11.311996 8.078401 34 H 2.488811 4.244438 3.228607 7.126985 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818128 2.734841 2.724670 4.588556 2.160833 38 H 6.861862 5.068367 4.649395 2.673600 3.405610 39 H 6.185300 5.879645 4.636447 2.673583 3.405820 40 H 3.776323 4.027466 2.685805 4.597540 2.150717 41 H 4.924844 7.180331 6.336995 9.863346 6.983872 42 H 7.639942 10.041099 9.638632 13.992605 10.647015 43 H 6.488371 8.720222 8.631107 13.624527 9.850646 44 H 3.342819 5.069576 4.941405 9.816860 6.063092 45 H 2.571806 3.923461 3.505995 8.053135 4.429674 46 H 2.756897 4.791133 4.174007 8.553725 5.068477 47 H 2.695050 4.494711 4.395787 9.426840 5.581151 48 H 3.437680 5.711736 5.399114 10.229169 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038175 9.086524 9.048282 7.955085 6.740155 27 C 8.738892 9.656891 9.422241 8.215507 7.123180 28 C 10.120803 11.042771 10.790436 9.565346 8.493509 29 C 10.854729 11.875774 11.752161 10.585363 9.433386 30 C 10.305497 11.423941 11.461630 10.390982 9.153345 31 C 8.942566 10.082171 10.175550 9.153873 7.886927 32 H 8.055127 8.510764 8.220161 7.432387 6.915338 33 H 9.090238 10.064968 10.129810 9.235316 8.168618 34 H 5.154741 6.041349 5.872637 4.756439 3.573423 35 H 6.798248 8.069779 8.394587 7.545727 6.169665 36 H 2.924826 4.245388 5.261214 5.280075 4.283751 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326508 9.129840 8.761523 7.499717 6.508649 42 H 11.934022 12.945464 12.795722 11.609547 10.477804 43 H 11.013561 12.184062 12.307444 11.285916 10.016258 44 H 7.009758 8.170537 8.489856 7.732938 6.498059 45 H 5.365056 6.456355 6.741780 6.029286 4.846803 46 H 6.425260 7.410925 7.280211 6.125166 4.893781 47 H 6.780475 7.934146 8.075855 7.110729 5.798478 48 H 7.825599 8.926433 8.915816 7.805256 6.523441 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532946 5.462909 6.244215 7.014398 7.069439 33 H 3.045268 3.540212 3.908235 3.884749 3.429493 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021807 4.066065 36 H 7.287364 8.326460 9.605255 10.008540 9.167169 37 H 8.326620 9.166139 10.530125 11.147973 10.475020 38 H 10.060487 10.675869 12.061988 12.863606 12.365162 39 H 8.191615 8.269794 9.571481 10.685916 10.631827 40 H 5.930617 6.197831 7.548621 8.540426 8.353463 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688347 6.113845 5.417629 46 H 3.347393 3.694098 4.800137 5.516431 5.289825 47 H 4.007577 4.730945 5.656620 5.990076 5.435392 48 H 2.667836 3.178191 3.938664 4.280920 3.910816 31 32 33 34 35 31 C 0.000000 32 H 6.375655 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434364 4.967816 4.926345 0.000000 35 H 2.796751 7.125199 4.719864 3.514823 0.000000 36 H 7.805893 8.862626 8.517808 5.285145 5.201969 37 H 9.093507 8.520130 9.255245 5.683793 6.805551 38 H 11.009774 9.279396 10.905249 7.065411 8.938877 39 H 9.467401 7.467685 9.521306 5.037054 8.088452 40 H 7.143344 6.521040 7.581742 2.782629 5.628288 41 H 3.371846 5.124643 4.129507 3.185817 4.516369 42 H 3.388286 7.772703 4.646764 6.937084 6.028555 43 H 2.134559 7.862633 3.941960 6.556737 4.534211 44 H 2.799888 5.165122 2.693949 3.631326 2.579789 45 H 4.099203 4.604729 3.798469 2.526325 3.094638 46 H 4.288389 7.320204 6.177621 2.623588 3.062939 47 H 4.441997 8.546110 6.759277 3.893383 2.514762 48 H 3.111577 7.776580 5.647240 3.725147 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304592 0.000000 38 H 4.709081 2.464151 0.000000 39 H 6.294498 4.960164 4.302347 0.000000 40 H 4.753798 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866427 10.171796 7.449284 5.535779 42 H 11.070752 12.231057 13.937641 11.671086 9.565516 43 H 9.656053 11.097389 13.092073 11.581009 9.260671 44 H 5.955575 7.009298 8.973168 8.261313 6.070333 45 H 4.829157 5.474963 7.277825 6.600988 4.538314 46 H 5.804339 6.860890 8.438119 6.353304 4.009201 47 H 5.388495 6.968744 8.867398 7.527510 5.133073 48 H 6.710699 8.105398 9.918127 8.070749 5.680628 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506961 0.000000 45 H 4.552397 7.169272 6.066823 1.778052 0.000000 46 H 3.522586 6.479417 6.126621 4.755406 4.377777 47 H 4.895917 6.910536 6.020036 4.915172 4.848635 48 H 3.518310 5.183447 4.621822 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905018482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 -0.000002960 -0.000001246 2 9 -0.000001010 -0.000001306 -0.000000245 3 9 0.000000986 0.000002865 0.000000920 4 8 0.000000440 0.000000847 0.000000232 5 7 -0.000002157 0.000000843 0.000000715 6 7 -0.000001891 0.000001303 0.000001449 7 7 -0.000003184 0.000001976 0.000001647 8 7 0.000000650 -0.000000871 -0.000000517 9 7 0.000001317 0.000001251 0.000000176 10 6 -0.000002589 0.000002332 0.000001538 11 6 -0.000002220 0.000001397 0.000001067 12 6 -0.000001489 -0.000000373 0.000000272 13 6 -0.000000067 -0.000000087 0.000000107 14 6 0.000000567 -0.000001064 -0.000000561 15 6 0.000001818 -0.000000893 -0.000000873 16 6 0.000000318 -0.000001482 -0.000000782 17 6 0.000000196 -0.000002636 -0.000001160 18 6 0.000000394 -0.000001499 -0.000000671 19 6 0.000001042 0.000000841 -0.000000085 20 6 0.000000591 -0.000000889 -0.000000587 21 6 0.000000227 -0.000001461 -0.000000560 22 6 0.000000448 -0.000000911 -0.000000491 23 6 0.000000953 0.000000222 -0.000000175 24 6 0.000001361 0.000000753 -0.000000014 25 6 0.000001303 0.000000133 -0.000000243 26 6 -0.000000022 0.000000387 0.000000197 27 6 0.000000568 0.000001435 0.000000415 28 6 0.000000525 0.000001846 0.000000555 29 6 0.000000058 0.000001156 0.000000491 30 6 -0.000000408 0.000000081 0.000000142 31 6 -0.000000520 -0.000000210 -0.000000079 32 1 -0.000002801 0.000002903 0.000002002 33 1 -0.000002543 0.000000752 0.000001106 34 1 0.000000491 0.000000562 0.000000073 35 1 0.000000113 -0.000001740 -0.000000748 36 1 0.000000035 -0.000003283 -0.000001347 37 1 -0.000000289 -0.000002246 -0.000000851 38 1 0.000000049 -0.000001266 -0.000000563 39 1 0.000001819 0.000001589 0.000000138 40 1 0.000001524 0.000000579 -0.000000206 41 1 0.000000844 0.000002007 0.000000602 42 1 0.000000112 0.000001474 0.000000592 43 1 -0.000000810 -0.000000476 0.000000045 44 1 -0.000001852 -0.000000879 0.000000133 45 1 -0.000001473 -0.000000568 0.000000199 46 1 0.000002255 -0.000000198 -0.000000707 47 1 0.000002281 -0.000001620 -0.000001299 48 1 0.000001934 -0.000000618 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000046 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -3.18D-12 DEPred=-6.30D-12 R= 5.06D-01 Trust test= 5.06D-01 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.66081591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.208951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947782 6.665220 2 9 0 -2.011085 10.803313 2.889624 3 9 0 2.350903 9.528655 -0.057006 4 8 0 1.106995 8.410691 4.442764 5 7 0 1.134023 11.171096 5.057326 6 7 0 2.182987 10.901936 5.860236 7 7 0 2.700974 12.556552 4.412186 8 7 0 -0.483145 7.355978 6.490746 9 7 0 3.712797 4.224552 12.038978 10 6 0 3.095376 11.756871 5.438455 11 6 0 1.461419 12.153653 4.198990 12 6 0 -0.086772 10.393101 5.138049 13 6 0 -0.044965 9.172885 4.182937 14 6 0 -1.330304 8.308160 4.366308 15 6 0 -1.303779 7.079586 3.447138 16 6 0 -1.463353 7.861031 5.798935 17 6 0 -2.194687 7.256095 8.036016 18 6 0 -0.876029 7.013154 7.769757 19 6 0 2.938114 4.697890 11.320207 20 6 0 0.107444 6.424304 8.696807 21 6 0 -0.143057 6.371628 10.074281 22 6 0 0.779554 5.803337 10.938307 23 6 0 1.975761 5.285436 10.427483 24 6 0 2.242436 5.340124 9.055152 25 6 0 1.310182 5.907503 8.199192 26 6 0 0.061329 9.664371 2.744308 27 6 0 1.175549 9.352813 1.966124 28 6 0 1.266241 9.841948 0.672069 29 6 0 0.287199 10.640512 0.103479 30 6 0 -0.829301 10.957360 0.870822 31 6 0 -0.919832 10.467449 2.162860 32 1 0 4.075977 11.809801 5.889704 33 1 0 0.773320 12.537827 3.458312 34 1 0 0.973092 7.974697 5.303975 35 1 0 -2.195486 8.928538 4.118951 36 1 0 -2.751192 7.051661 8.938598 37 1 0 -1.057193 6.792023 10.479390 38 1 0 0.584295 5.765693 12.003924 39 1 0 3.171436 4.937460 8.667622 40 1 0 1.505842 5.947333 7.133937 41 1 0 1.965726 8.735883 2.374008 42 1 0 0.400639 11.001985 -0.911405 43 1 0 -1.628461 11.578218 0.483461 44 1 0 -0.935142 11.038212 4.903903 45 1 0 -0.171153 10.053156 6.171759 46 1 0 -0.415939 6.479004 3.655710 47 1 0 -2.191726 6.465532 3.611391 48 1 0 -1.283326 7.386220 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828604 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660345 4.226028 4.800529 0.000000 5 N 5.455368 3.837434 5.507704 2.828119 0.000000 6 N 5.988043 5.140477 6.076830 3.061583 1.348124 7 N 7.641859 5.253146 5.409657 4.441831 2.188841 8 N 2.555499 5.214097 7.458245 2.799142 4.384638 9 N 9.343798 12.639368 13.277843 9.056293 10.180767 10 C 7.260756 5.786343 5.976561 4.017709 2.082138 11 C 6.583883 3.949195 5.078908 3.767599 1.345119 12 C 4.072441 2.987754 5.803286 2.416289 1.449873 13 C 4.022163 2.862968 4.883019 1.405511 2.479398 14 C 2.842659 2.978229 5.882737 2.440653 3.840158 15 C 3.723302 3.831090 5.624382 2.928301 5.027528 16 C 1.734084 4.173862 7.184815 2.957705 4.272339 17 C 1.716941 6.253145 9.556355 5.014545 5.939709 18 C 2.539520 6.282465 8.831708 4.117570 5.355938 19 C 8.188673 11.525863 12.374252 8.027274 9.185904 20 C 3.984498 7.575438 9.555070 4.800179 6.068915 21 C 4.696624 8.645731 10.900901 6.118365 7.059438 22 C 6.071652 9.877689 11.715121 7.006968 7.970221 23 C 6.755332 10.156832 11.316809 6.807264 8.011748 24 C 6.293542 9.271064 10.029307 5.656124 7.156217 25 C 4.977576 7.949295 9.075277 4.518627 6.132517 26 C 5.240903 2.369221 3.620487 2.355819 2.961578 27 C 6.417442 3.620973 2.346366 2.650667 3.586559 28 C 7.575789 4.072179 1.343947 4.036335 4.584168 29 C 7.802007 3.615414 2.349650 4.947076 5.053635 30 C 6.869168 2.344335 3.607736 4.795157 4.628945 31 C 5.549296 1.353449 4.062862 3.679164 3.618200 32 H 8.066252 6.860454 6.598703 4.739455 3.123442 33 H 6.731507 3.329393 4.888901 4.256023 2.134222 34 H 4.164959 4.768174 5.749197 0.974529 3.209939 35 H 2.834522 2.249451 6.202291 3.358482 4.122529 36 H 2.452786 7.156308 10.634273 6.078248 6.865050 37 H 4.417685 8.637413 11.407012 6.613974 7.305922 38 H 6.771033 10.732385 12.757227 8.027476 8.819060 39 H 7.120639 9.728927 9.893002 5.845911 7.486221 40 H 4.918580 7.345986 8.077727 3.670099 5.633673 41 H 6.582430 4.511669 2.585861 2.263387 3.717820 42 H 8.834465 4.505964 2.589252 5.990064 6.015995 43 H 7.292141 2.556658 4.508675 5.761252 5.358853 44 H 4.094555 2.295681 6.139013 3.359589 2.079096 45 H 3.531396 3.836730 6.740429 2.705693 2.048227 46 H 4.207399 4.672369 5.544371 2.582673 5.136403 47 H 3.481073 4.401127 6.593583 3.918722 5.940847 48 H 4.619278 3.528017 4.881541 3.307610 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481029 6.442437 0.000000 9 N 9.225217 11.340809 7.628541 0.000000 10 C 1.319571 1.359510 5.768968 10.034139 0.000000 11 C 2.201634 1.320710 5.661374 11.375621 2.088905 12 C 2.435626 3.602627 3.348286 10.005526 3.475080 13 C 3.281268 4.363707 2.969703 10.016194 4.256178 14 C 4.615486 5.856802 2.477411 10.048810 5.712246 15 C 5.708848 6.853212 3.164393 10.350699 6.722716 16 C 4.748332 6.427488 1.301726 8.885643 6.007457 17 C 6.098377 8.074310 2.308076 7.753214 7.415462 18 C 5.303440 7.402532 1.381215 6.860020 6.611345 19 C 8.298897 10.465924 6.488000 1.157935 9.189612 20 C 5.692381 7.917628 2.466479 5.385869 6.926823 21 C 6.610019 8.854440 3.731799 4.830899 7.808917 22 C 7.331585 9.585823 4.877079 3.508269 8.429471 23 C 7.242083 9.464611 5.082446 2.596090 8.247631 24 C 6.414420 8.593266 4.250722 3.508516 7.415029 25 C 5.583625 7.777246 2.869300 4.832064 6.709970 26 C 3.967620 4.256084 4.434065 11.371708 4.565351 27 C 4.310315 4.309766 5.216399 11.584432 4.639214 28 C 5.374112 4.839009 6.564862 12.913071 5.452624 29 C 6.066515 5.297403 7.223488 13.976960 6.131401 30 C 5.828482 5.249906 6.683810 13.809021 6.074996 31 C 4.846324 4.747005 5.348135 12.568721 5.339853 32 H 2.099642 2.152052 6.401826 9.771462 1.080743 33 H 3.229944 2.150831 6.133997 12.303613 3.150048 34 H 3.215898 4.977374 1.977843 8.181066 4.339011 35 H 5.108561 6.101130 3.321215 10.943588 6.142783 36 H 6.974744 8.973201 3.350914 7.706365 8.280843 37 H 6.980454 9.174125 4.069012 5.637112 8.203937 38 H 8.165887 10.403392 5.836400 3.487674 9.236078 39 H 6.665840 8.739601 4.893258 3.488174 7.545706 40 H 5.160323 7.246933 2.520723 5.647836 6.257158 41 H 4.110082 4.392296 4.984841 10.808146 4.448968 42 H 7.002992 6.004069 8.298572 14.987209 6.939177 43 H 6.625270 5.927565 7.431456 14.701545 6.848249 44 H 3.264333 3.970954 4.034999 10.905897 4.128837 45 H 2.521795 4.196689 2.733837 9.136846 3.756407 46 H 5.583608 6.871971 2.968338 9.612918 6.585089 47 H 6.623979 7.853681 3.464510 10.531363 7.699992 48 H 6.029591 6.830814 4.169396 11.308723 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525524 0.000000 13 C 3.339825 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827329 3.914035 2.551061 1.534591 0.000000 16 C 5.435138 2.956878 2.518777 1.506668 2.483358 17 C 7.216367 4.762596 4.810572 3.914174 4.677892 18 C 6.681225 4.355784 4.268534 3.669724 4.344240 19 C 10.415410 8.933334 8.936720 8.922453 9.254802 20 C 7.408714 5.334213 5.287055 4.936523 5.475397 21 C 8.397928 6.367244 6.524154 6.143343 6.765168 22 C 9.284925 7.447110 7.593991 7.342807 7.879511 23 C 9.286069 7.636779 7.628233 7.536894 7.918306 24 C 8.403361 6.804520 6.607627 6.599922 6.859387 25 C 7.418819 5.607376 5.350649 5.237014 5.548746 26 C 3.205133 2.506588 1.523979 2.531173 3.006427 27 C 3.593343 3.568860 2.536984 3.623738 3.675328 28 C 4.221522 4.698872 3.806981 4.768853 4.683659 29 C 4.521239 5.054499 4.348131 5.121317 5.137262 30 C 4.213694 4.367947 3.843129 4.414486 4.679708 31 C 3.558015 3.090513 2.553821 3.112266 3.643406 32 H 3.132516 4.460998 5.181558 6.618920 7.568543 33 H 1.081515 2.856768 3.538009 4.810382 5.840108 34 H 4.350072 2.645662 1.931015 2.509193 3.071353 35 H 4.876549 2.762278 2.165304 1.092975 2.159884 36 H 8.138814 5.719137 5.868523 4.950106 5.679077 37 H 8.633302 6.514553 6.807234 6.304208 7.042447 38 H 10.123851 8.306833 8.554108 8.274238 8.860571 39 H 8.658306 7.268963 6.956756 7.080154 7.202062 40 H 6.865442 5.126875 4.638705 4.612700 4.771630 41 H 3.907177 3.820870 2.739721 3.875051 3.818978 42 H 5.344879 6.099526 5.431068 6.173096 6.106322 43 H 4.866584 5.044452 4.688199 5.085143 5.396897 44 H 2.735803 1.091202 2.188984 2.810399 4.234239 45 H 3.311977 1.091438 2.178580 2.765555 4.189095 46 H 6.001772 4.198314 2.769943 2.164907 1.091999 47 H 6.785680 4.710341 3.502143 2.169614 1.092012 48 H 5.788102 4.239770 2.812163 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608780 5.702090 0.000000 20 C 3.595727 2.535415 1.474240 4.227934 0.000000 21 C 4.715939 3.024234 2.501925 3.721202 1.401056 22 C 5.973097 4.402262 3.774165 2.455044 2.421085 23 C 6.315430 5.195695 4.263944 1.438155 2.789779 24 C 5.539927 4.939397 3.765115 2.454976 2.421167 25 C 4.155719 3.758913 2.487246 3.722105 1.400458 26 C 3.861016 6.236311 5.758709 10.319296 6.777345 27 C 4.886682 7.252469 6.585221 10.595934 7.417486 28 C 6.136732 8.537704 7.935275 11.943172 8.798837 29 C 6.574813 8.974362 8.560528 12.967540 9.573610 30 C 5.854534 8.179465 7.946965 12.750060 9.092421 31 C 4.506648 6.814104 6.585695 11.490369 7.752083 32 H 6.803323 8.041400 7.145963 9.020221 7.254837 33 H 5.688027 7.593493 7.199370 11.311956 8.078390 34 H 2.488810 4.244439 3.228606 7.126979 3.829409 35 H 2.120834 4.259163 4.328747 9.803588 5.703634 36 H 3.488709 1.079882 2.209957 6.601553 2.936637 37 H 4.818133 2.734837 2.724671 4.588556 2.160833 38 H 6.861865 5.068366 4.649395 2.673600 3.405610 39 H 6.185297 5.879649 4.636447 2.673583 3.405819 40 H 3.776320 4.027470 2.685805 4.597540 2.150716 41 H 4.924843 7.180330 6.336993 9.863337 6.983867 42 H 7.639943 10.041104 9.638633 13.992596 10.647013 43 H 6.488375 8.720232 8.631111 13.624522 9.850647 44 H 3.342838 5.069614 4.941427 9.816861 6.063105 45 H 2.571807 3.923480 3.506004 8.053132 4.429679 46 H 2.756898 4.791127 4.174013 8.553745 5.068489 47 H 2.695049 4.494698 4.395789 9.426859 5.581159 48 H 3.437680 5.711728 5.399117 10.229184 6.520914 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791630 2.429169 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038186 9.086532 9.048276 7.955067 6.740137 27 C 8.738901 9.656897 9.422234 8.215487 7.123161 28 C 10.120812 11.042776 10.790428 9.565326 8.493490 29 C 10.854740 11.875781 11.752155 10.585344 9.433368 30 C 10.305509 11.423949 11.461626 10.390966 9.153330 31 C 8.942579 10.082179 10.175546 9.153857 7.886912 32 H 8.055101 8.510723 8.220078 7.432271 6.915235 33 H 9.090258 10.064975 10.129777 9.235250 8.168559 34 H 5.154749 6.041354 5.872632 4.756420 3.573402 35 H 6.798250 8.069781 8.394586 7.545724 6.169662 36 H 2.924823 4.245388 5.261218 5.280082 4.283757 37 H 1.084662 2.135824 3.386932 3.876083 3.403842 38 H 2.149354 1.084012 2.156847 3.409663 3.875952 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326516 9.129844 8.761516 7.499696 6.508628 42 H 11.934032 12.945470 12.795716 11.609529 10.477786 43 H 11.013575 12.184071 12.307441 11.285901 10.016243 44 H 7.009793 8.170564 8.489860 7.732921 6.498044 45 H 5.365083 6.456376 6.741779 6.029265 4.846780 46 H 6.425266 7.410935 7.280230 6.125192 4.893806 47 H 6.780472 7.934148 8.075871 7.110757 5.798506 48 H 7.825603 8.926440 8.915830 7.805275 6.523458 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532973 5.462943 6.244260 7.014448 7.069482 33 H 3.045240 3.540159 3.908182 3.884717 3.429486 34 H 3.199720 3.616827 5.002712 5.884061 5.638949 35 H 2.743048 4.022257 4.969796 5.021812 4.066069 36 H 7.287370 8.326463 9.605258 10.008546 9.167178 37 H 8.326643 9.166159 10.530145 11.147995 10.475044 38 H 10.060501 10.675881 12.062001 12.863620 12.365177 39 H 8.191587 8.269762 9.571449 10.685886 10.631800 40 H 5.930585 6.197796 7.548588 8.540396 8.353435 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746679 3.990756 4.917881 4.969543 4.035280 45 H 3.457256 4.471179 5.688348 6.113844 5.417626 46 H 3.347387 3.694092 4.800129 5.516421 5.289815 47 H 4.007575 4.730944 5.656619 5.990072 5.435387 48 H 2.667832 3.178192 3.938663 4.280914 3.910806 31 32 33 34 35 31 C 0.000000 32 H 6.375687 0.000000 33 H 2.971772 4.165241 0.000000 34 H 4.434364 4.967796 4.926311 0.000000 35 H 2.796754 7.125201 4.719875 3.514824 0.000000 36 H 7.805903 8.862611 8.517848 5.285146 5.201968 37 H 9.093531 8.520137 9.255300 5.683810 6.805556 38 H 11.009789 9.279373 10.905274 7.065421 8.938880 39 H 9.467375 7.467536 9.521210 5.037027 8.088446 40 H 7.143316 6.520908 7.581650 2.782586 5.628282 41 H 3.371847 5.124671 4.129446 3.185818 4.516373 42 H 3.388286 7.772758 4.646733 6.937084 6.028560 43 H 2.134559 7.862678 3.941972 6.556737 4.534215 44 H 2.799879 5.165120 2.693960 3.631328 2.579795 45 H 4.099199 4.604722 3.798475 2.526329 3.094626 46 H 4.288380 7.320207 6.177592 2.623601 3.062939 47 H 4.441992 8.546111 6.759267 3.893391 2.514762 48 H 3.111567 7.776596 5.647217 3.725158 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304579 0.000000 38 H 4.709077 2.464151 0.000000 39 H 6.294505 4.960163 4.302347 0.000000 40 H 4.753806 4.298221 4.959739 2.479160 0.000000 41 H 8.257104 8.866446 10.171808 7.449250 5.535742 42 H 11.070757 12.231078 13.937655 11.671056 9.565486 43 H 9.656065 11.097414 13.092089 11.580983 9.260646 44 H 5.955618 7.009356 8.973206 8.261279 6.070297 45 H 4.829180 5.475011 7.277856 6.600953 4.538269 46 H 5.804330 6.860889 8.438125 6.353336 4.009237 47 H 5.388477 6.968728 8.867394 7.527548 5.133115 48 H 6.710689 8.105397 9.918131 8.070772 5.680651 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485100 5.966862 4.506951 0.000000 45 H 4.552402 7.169270 6.066819 1.778052 0.000000 46 H 3.522583 6.479406 6.126611 4.755411 4.377783 47 H 4.895918 6.910532 6.020031 4.915179 4.848633 48 H 3.518317 5.183441 4.621810 4.442182 4.752203 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358843 0.0722485 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908605411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000004 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2835 2388. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000002948 -0.000001182 2 9 -0.000001021 -0.000001290 -0.000000288 3 9 0.000000977 0.000002883 0.000000900 4 8 0.000000615 0.000000869 0.000000381 5 7 -0.000002372 0.000000709 0.000001140 6 7 -0.000001968 0.000001428 0.000000950 7 7 -0.000002814 0.000002228 0.000001899 8 7 0.000000693 -0.000000911 -0.000000647 9 7 0.000001273 0.000001213 0.000000156 10 6 -0.000002452 0.000002277 0.000001526 11 6 -0.000002646 0.000000891 0.000001159 12 6 -0.000001003 -0.000000147 0.000000167 13 6 -0.000000302 -0.000000177 0.000000264 14 6 0.000000850 -0.000000748 -0.000000542 15 6 0.000001556 -0.000000996 -0.000000888 16 6 0.000000181 -0.000001652 -0.000000564 17 6 0.000000010 -0.000002564 -0.000001018 18 6 0.000000433 -0.000001441 -0.000000966 19 6 0.000000998 0.000000942 -0.000000167 20 6 0.000000504 -0.000000856 -0.000000386 21 6 0.000000158 -0.000001382 -0.000000509 22 6 0.000000261 -0.000000750 -0.000000495 23 6 0.000001159 0.000000066 0.000000044 24 6 0.000001190 0.000000797 -0.000000324 25 6 0.000001614 -0.000000034 -0.000000360 26 6 0.000000079 0.000000446 -0.000000145 27 6 0.000000451 0.000001380 0.000000594 28 6 0.000000566 0.000001825 0.000000487 29 6 0.000000094 0.000001228 0.000000386 30 6 -0.000000442 0.000000075 0.000000276 31 6 -0.000000468 -0.000000301 -0.000000155 32 1 -0.000002777 0.000002906 0.000001995 33 1 -0.000002566 0.000000978 0.000001023 34 1 0.000000451 0.000000553 0.000000015 35 1 0.000000128 -0.000001792 -0.000000741 36 1 0.000000070 -0.000003302 -0.000001325 37 1 -0.000000230 -0.000002207 -0.000000818 38 1 0.000000020 -0.000001233 -0.000000477 39 1 0.000001888 0.000001518 0.000000097 40 1 0.000001537 0.000000531 -0.000000172 41 1 0.000000800 0.000002035 0.000000624 42 1 0.000000139 0.000001471 0.000000575 43 1 -0.000000874 -0.000000457 0.000000062 44 1 -0.000001940 -0.000001022 0.000000228 45 1 -0.000001545 -0.000000548 0.000000121 46 1 0.000002311 -0.000000182 -0.000000699 47 1 0.000002361 -0.000001613 -0.000001333 48 1 0.000001964 -0.000000698 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000096 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= 4.68D-11 DEPred=-1.21D-11 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.68389214D-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: 0.24797 0.75203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 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0.00000 0.00000 -0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13058 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.413269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947792 6.665222 2 9 0 -2.011082 10.803309 2.889624 3 9 0 2.350912 9.528662 -0.057002 4 8 0 1.107003 8.410694 4.442768 5 7 0 1.134012 11.171107 5.057325 6 7 0 2.182990 10.901946 5.860217 7 7 0 2.700942 12.556583 4.412179 8 7 0 -0.483143 7.355970 6.490744 9 7 0 3.712785 4.224529 12.038978 10 6 0 3.095367 11.756894 5.438432 11 6 0 1.461388 12.153676 4.198996 12 6 0 -0.086774 10.393099 5.138054 13 6 0 -0.044960 9.172883 4.182940 14 6 0 -1.330297 8.308155 4.366306 15 6 0 -1.303764 7.079578 3.447139 16 6 0 -1.463350 7.861027 5.798934 17 6 0 -2.194682 7.256105 8.036019 18 6 0 -0.876027 7.013154 7.769757 19 6 0 2.938104 4.697871 11.320207 20 6 0 0.107443 6.424300 8.696808 21 6 0 -0.143043 6.371657 10.074285 22 6 0 0.779565 5.803362 10.938312 23 6 0 1.975754 5.285423 10.427483 24 6 0 2.242415 5.340078 9.055148 25 6 0 1.310164 5.907462 8.199188 26 6 0 0.061335 9.664371 2.744310 27 6 0 1.175557 9.352816 1.966128 28 6 0 1.266249 9.841952 0.672072 29 6 0 0.287206 10.640514 0.103482 30 6 0 -0.829296 10.957359 0.870824 31 6 0 -0.919828 10.467447 2.162861 32 1 0 4.075973 11.809826 5.889669 33 1 0 0.773275 12.537855 3.458333 34 1 0 0.973097 7.974694 5.303976 35 1 0 -2.195480 8.928529 4.118945 36 1 0 -2.751186 7.051676 8.938603 37 1 0 -1.057164 6.792083 10.479397 38 1 0 0.584318 5.765744 12.003932 39 1 0 3.171401 4.937385 8.667614 40 1 0 1.505812 5.947266 7.133930 41 1 0 1.965734 8.735888 2.374013 42 1 0 0.400647 11.001988 -0.911402 43 1 0 -1.628457 11.578216 0.483463 44 1 0 -0.935151 11.038200 4.903913 45 1 0 -0.171147 10.053150 6.171762 46 1 0 -0.415922 6.479001 3.655716 47 1 0 -2.191709 6.465522 3.611390 48 1 0 -1.283308 7.386210 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828596 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660344 4.226029 4.800530 0.000000 5 N 5.455356 3.837424 5.507705 2.828125 0.000000 6 N 5.988043 5.140467 6.076807 3.061576 1.348124 7 N 7.641847 5.253125 5.409659 4.441844 2.188841 8 N 2.555499 5.214098 7.458246 2.799145 4.384649 9 N 9.343797 12.639370 13.277847 9.056295 10.180790 10 C 7.260753 5.786326 5.976540 4.017710 2.082139 11 C 6.583864 3.949177 5.078924 3.767615 1.345119 12 C 4.072427 2.987754 5.803289 2.416289 1.449873 13 C 4.022158 2.862969 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723310 3.831095 5.624381 2.928300 5.027530 16 C 1.734084 4.173861 7.184816 2.957707 4.272341 17 C 1.716941 6.253139 9.556355 5.014544 5.939702 18 C 2.539520 6.282462 8.831708 4.117570 5.355942 19 C 8.188672 11.525864 12.374256 8.027275 9.185925 20 C 3.984498 7.575437 9.555071 4.800180 6.068925 21 C 4.696625 8.645719 10.900892 6.118355 7.059424 22 C 6.071652 9.877680 11.715114 7.006960 7.970214 23 C 6.755330 10.156833 11.316812 6.807266 8.011767 24 C 6.293541 9.271074 10.029321 5.656137 7.156259 25 C 4.977575 7.949306 9.075291 4.518643 6.132559 26 C 5.240899 2.369222 3.620487 2.355820 2.961575 27 C 6.417440 3.620973 2.346366 2.650668 3.586559 28 C 7.575787 4.072179 1.343947 4.036336 4.584166 29 C 7.802004 3.615414 2.349650 4.947077 5.053629 30 C 6.869163 2.344334 3.607736 4.795158 4.628937 31 C 5.549290 1.353449 4.062862 3.679165 3.618193 32 H 8.066254 6.860436 6.598669 4.739452 3.123442 33 H 6.731481 3.329373 4.888943 4.256048 2.134222 34 H 4.164958 4.768175 5.749197 0.974529 3.209951 35 H 2.834522 2.249452 6.202287 3.358483 4.122527 36 H 2.452787 7.156301 10.634273 6.078246 6.865041 37 H 4.417686 8.637392 11.406995 6.613955 7.305885 38 H 6.771033 10.732370 12.757214 8.027463 8.819039 39 H 7.120637 9.728945 9.893025 5.845934 7.486283 40 H 4.918578 7.346007 8.077752 3.670133 5.633740 41 H 6.582428 4.511668 2.585862 2.263387 3.717824 42 H 8.834462 4.505964 2.589252 5.990065 6.015989 43 H 7.292135 2.556657 4.508675 5.761253 5.358842 44 H 4.094528 2.295683 6.139022 3.359589 2.079095 45 H 3.531386 3.836734 6.740428 2.705689 2.048228 46 H 4.207407 4.672374 5.544373 2.582671 5.136405 47 H 3.481087 4.401133 6.593582 3.918722 5.940848 48 H 4.619286 3.528026 4.881540 3.307609 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481047 6.442453 0.000000 9 N 9.225251 11.340855 7.628540 0.000000 10 C 1.319571 1.359510 5.768988 10.034187 0.000000 11 C 2.201634 1.320710 5.661386 11.375652 2.088905 12 C 2.435626 3.602626 3.348288 10.005531 3.475080 13 C 3.281262 4.363708 2.969704 10.016196 4.256174 14 C 4.615486 5.856802 2.477410 10.048808 5.712245 15 C 5.708844 6.853215 3.164386 10.350689 6.722713 16 C 4.748341 6.427492 1.301726 8.885642 6.007465 17 C 6.098384 8.074306 2.308076 7.753212 7.415468 18 C 5.303455 7.402543 1.381215 6.860019 6.611362 19 C 8.298929 10.465966 6.487999 1.157935 9.189657 20 C 5.692403 7.917649 2.466479 5.385868 6.926850 21 C 6.610016 8.854433 3.731796 4.830899 7.808918 22 C 7.331589 9.585827 4.877077 3.508269 8.429481 23 C 7.242113 9.464647 5.082446 2.596090 8.247672 24 C 6.414475 8.593332 4.250723 3.508515 7.415098 25 C 5.583680 7.777307 2.869303 4.832063 6.710035 26 C 3.967605 4.256078 4.434066 11.371711 4.565336 27 C 4.310296 4.309767 5.216400 11.584436 4.639198 28 C 5.374090 4.839005 6.564863 12.913075 5.452601 29 C 6.066493 5.297387 7.223488 13.976963 6.131375 30 C 5.828463 5.249885 6.683811 13.809024 6.074971 31 C 4.846309 4.746988 5.348136 12.568723 5.339834 32 H 2.099642 2.152052 6.401849 9.771522 1.080743 33 H 3.229944 2.150831 6.134006 12.303640 3.150048 34 H 3.215905 4.977394 1.977846 8.181068 4.339025 35 H 5.108562 6.101123 3.321216 10.943588 6.142780 36 H 6.974750 8.973194 3.350914 7.706361 8.280848 37 H 6.980429 9.174091 4.069007 5.637112 8.203912 38 H 8.165877 10.403379 5.836397 3.487675 9.236072 39 H 6.665915 8.739693 4.893262 3.488173 7.545800 40 H 5.160403 7.247022 2.520729 5.647836 6.257249 41 H 4.110064 4.392307 4.984842 10.808149 4.448956 42 H 7.002969 6.004052 8.298572 14.987212 6.939149 43 H 6.625252 5.927539 7.431456 14.701547 6.848223 44 H 3.264336 3.970952 4.034993 10.905896 4.128838 45 H 2.521801 4.196690 2.733839 9.136847 3.756412 46 H 5.583602 6.871978 2.968329 9.612905 6.585088 47 H 6.623977 7.853682 3.464502 10.531349 7.699991 48 H 6.029584 6.830815 4.169391 11.308712 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339830 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827334 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956875 2.518776 1.506668 2.483358 17 C 7.216356 4.762585 4.810568 3.914174 4.677896 18 C 6.681228 4.355779 4.268532 3.669723 4.344237 19 C 10.415438 8.933338 8.936721 8.922450 9.254792 20 C 7.408726 5.334211 5.287054 4.936521 5.475392 21 C 8.397914 6.367224 6.524143 6.143339 6.765167 22 C 9.284920 7.447095 7.593982 7.342803 7.879508 23 C 9.286093 7.636782 7.628235 7.536892 7.918298 24 C 8.403412 6.804540 6.607639 6.599923 6.859373 25 C 7.418867 5.607398 5.350662 5.237016 5.548733 26 C 3.205136 2.506589 1.523980 2.531172 3.006429 27 C 3.593357 3.568862 2.536984 3.623738 3.675328 28 C 4.221532 4.698874 3.806982 4.768852 4.683660 29 C 4.521238 5.054501 4.348131 5.121317 5.137265 30 C 4.213684 4.367949 3.843130 4.414486 4.679712 31 C 3.558005 3.090514 2.553822 3.112266 3.643410 32 H 3.132516 4.460998 5.181552 6.618919 7.568538 33 H 1.081515 2.856768 3.538021 4.810384 5.840119 34 H 4.350091 2.645664 1.931016 2.509192 3.071347 35 H 4.876542 2.762279 2.165304 1.092975 2.159884 36 H 8.138799 5.719124 5.868519 4.950107 5.679083 37 H 8.633262 6.514516 6.807212 6.304201 7.042451 38 H 10.123830 8.306808 8.554093 8.274232 8.860571 39 H 8.658380 7.268997 6.956776 7.080157 7.202045 40 H 6.865517 5.126917 4.638732 4.612704 4.771611 41 H 3.907198 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099528 5.431069 6.173096 6.106324 43 H 4.866568 5.044453 4.688200 5.085143 5.396901 44 H 2.735799 1.091203 2.188984 2.810393 4.234236 45 H 3.311976 1.091438 2.178579 2.765557 4.189095 46 H 6.001781 4.198312 2.769942 2.164907 1.091999 47 H 6.785683 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024236 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939394 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861015 6.236309 5.758708 10.319299 6.777346 27 C 4.886682 7.252467 6.585220 10.595937 7.417487 28 C 6.136732 8.537702 7.935274 11.943175 8.798838 29 C 6.574813 8.974360 8.560527 12.967543 9.573610 30 C 5.854533 8.179461 7.946963 12.750062 9.092421 31 C 4.506647 6.814100 6.585693 11.490371 7.752083 32 H 6.803333 8.041412 7.145985 9.020277 7.254871 33 H 5.688024 7.593475 7.199367 11.311979 8.078397 34 H 2.488811 4.244438 3.228606 7.126981 3.829410 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936636 37 H 4.818129 2.734842 2.724670 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185300 5.879645 4.636446 2.673582 3.405819 40 H 3.776323 4.027466 2.685805 4.597539 2.150717 41 H 4.924843 7.180330 6.336993 9.863340 6.983868 42 H 7.639943 10.041101 9.638632 13.992599 10.647013 43 H 6.488373 8.720227 8.631108 13.624524 9.850646 44 H 3.342826 5.069591 4.941413 9.816859 6.063096 45 H 2.571807 3.923469 3.505998 8.053132 4.429675 46 H 2.756898 4.791131 4.174009 8.553732 5.068482 47 H 2.695049 4.494705 4.395786 9.426846 5.581153 48 H 3.437680 5.711733 5.399115 10.229174 6.520909 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038175 9.086523 9.048278 7.955080 6.740150 27 C 8.738891 9.656889 9.422236 8.215501 7.123175 28 C 10.120803 11.042769 10.790431 9.565340 8.493504 29 C 10.854730 11.875773 11.752157 10.585357 9.433381 30 C 10.305498 11.423941 11.461627 10.390977 9.153342 31 C 8.942568 10.082171 10.175547 9.153869 7.886924 32 H 8.055110 8.510741 8.220129 7.432351 6.915308 33 H 9.090239 10.064964 10.129796 9.235296 8.168602 34 H 5.154740 6.041347 5.872634 4.756433 3.573417 35 H 6.798247 8.069779 8.394586 7.545726 6.169665 36 H 2.924827 4.245389 5.261215 5.280076 4.283751 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326507 9.129837 8.761518 7.499710 6.508643 42 H 11.934022 12.945463 12.795718 11.609541 10.477799 43 H 11.013563 12.184062 12.307442 11.285911 10.016254 44 H 7.009765 8.170542 8.489856 7.732935 6.498058 45 H 5.365059 6.456357 6.741778 6.029282 4.846800 46 H 6.425264 7.410930 7.280218 6.125175 4.893789 47 H 6.780475 7.934148 8.075859 7.110736 5.798485 48 H 7.825601 8.926436 8.915821 7.805262 6.523446 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532954 5.462919 6.244229 7.014414 7.069453 33 H 3.045258 3.540194 3.908217 3.884738 3.429490 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743046 4.022254 4.969793 5.021809 4.066067 36 H 7.287367 8.326461 9.605256 10.008543 9.167174 37 H 8.326623 9.166141 10.530126 11.147975 10.475024 38 H 10.060487 10.675868 12.061987 12.863606 12.365163 39 H 8.191608 8.269785 9.571472 10.685908 10.631820 40 H 5.930610 6.197823 7.548614 8.540420 8.353457 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990763 4.917890 4.969552 4.035287 45 H 3.457257 4.471179 5.688348 6.113846 5.417629 46 H 3.347390 3.694093 4.800132 5.516425 5.289820 47 H 4.007577 4.730944 5.656619 5.990075 5.435391 48 H 2.667835 3.178192 3.938664 4.280918 3.910813 31 32 33 34 35 31 C 0.000000 32 H 6.375665 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967807 4.926333 0.000000 35 H 2.796752 7.125199 4.719867 3.514823 0.000000 36 H 7.805898 8.862624 8.517825 5.285145 5.201970 37 H 9.093511 8.520120 9.255254 5.683794 6.805550 38 H 11.009775 9.279375 10.905248 7.065410 8.938876 39 H 9.467395 7.467643 9.521279 5.037048 8.088451 40 H 7.143339 6.521006 7.581719 2.782621 5.628287 41 H 3.371846 5.124650 4.129486 3.185817 4.516370 42 H 3.388286 7.772721 4.646754 6.937084 6.028557 43 H 2.134559 7.862648 3.941964 6.556737 4.534213 44 H 2.799885 5.165122 2.693953 3.631327 2.579790 45 H 4.099202 4.604728 3.798472 2.526327 3.094633 46 H 4.288385 7.320203 6.177609 2.623592 3.062939 47 H 4.441996 8.546109 6.759274 3.893385 2.514763 48 H 3.111573 7.776585 5.647232 3.725152 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304593 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294498 4.960164 4.302347 0.000000 40 H 4.753798 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866428 10.171795 7.449274 5.535770 42 H 11.070755 12.231059 13.937641 11.671077 9.565509 43 H 9.656059 11.097393 13.092074 11.581002 9.260666 44 H 5.955593 7.009310 8.973174 8.261306 6.070328 45 H 4.829167 5.474970 7.277828 6.600982 4.538308 46 H 5.804335 6.860892 8.438123 6.353314 4.009211 47 H 5.388486 6.968741 8.867399 7.527520 5.133082 48 H 6.710695 8.105398 9.918129 8.070757 5.680635 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966871 4.506958 0.000000 45 H 4.552400 7.169272 6.066822 1.778052 0.000000 46 H 3.522582 6.479411 6.126616 4.755407 4.377779 47 H 4.895916 6.910534 6.020035 4.915175 4.848634 48 H 3.518313 5.183445 4.621818 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906608713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000010 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 -0.000002946 -0.000001191 2 9 -0.000000980 -0.000001319 -0.000000279 3 9 0.000001047 0.000002860 0.000000866 4 8 0.000000462 0.000000832 0.000000256 5 7 -0.000001879 0.000000490 0.000001168 6 7 -0.000002327 0.000001607 0.000000847 7 7 -0.000002466 0.000002271 0.000001752 8 7 0.000000591 -0.000000838 -0.000000596 9 7 0.000001301 0.000001252 0.000000171 10 6 -0.000002644 0.000002189 0.000001653 11 6 -0.000002786 0.000000941 0.000001301 12 6 -0.000001245 -0.000000105 0.000000280 13 6 -0.000000160 0.000000033 -0.000000025 14 6 0.000000550 -0.000001060 -0.000000631 15 6 0.000001794 -0.000000868 -0.000000857 16 6 0.000000517 -0.000001623 -0.000000639 17 6 0.000000032 -0.000002599 -0.000001067 18 6 0.000000478 -0.000001450 -0.000000936 19 6 0.000000924 0.000000918 -0.000000199 20 6 0.000000616 -0.000000910 -0.000000530 21 6 0.000000167 -0.000001432 -0.000000500 22 6 0.000000535 -0.000000958 -0.000000509 23 6 0.000001083 0.000000144 -0.000000088 24 6 0.000001362 0.000000738 0.000000120 25 6 0.000001332 0.000000137 -0.000000334 26 6 -0.000000024 0.000000402 0.000000089 27 6 0.000000417 0.000001472 0.000000517 28 6 0.000000516 0.000001813 0.000000641 29 6 0.000000074 0.000001178 0.000000421 30 6 -0.000000454 0.000000097 0.000000180 31 6 -0.000000411 -0.000000354 0.000000078 32 1 -0.000002791 0.000002947 0.000001962 33 1 -0.000002644 0.000000887 0.000000910 34 1 0.000000491 0.000000548 0.000000090 35 1 0.000000125 -0.000001756 -0.000000750 36 1 0.000000038 -0.000003279 -0.000001345 37 1 -0.000000298 -0.000002258 -0.000000855 38 1 0.000000014 -0.000001272 -0.000000553 39 1 0.000001826 0.000001606 0.000000112 40 1 0.000001524 0.000000595 -0.000000194 41 1 0.000000851 0.000002009 0.000000585 42 1 0.000000116 0.000001484 0.000000567 43 1 -0.000000828 -0.000000459 0.000000030 44 1 -0.000001862 -0.000000943 0.000000167 45 1 -0.000001481 -0.000000558 0.000000127 46 1 0.000002256 -0.000000205 -0.000000706 47 1 0.000002285 -0.000001626 -0.000001308 48 1 0.000001938 -0.000000633 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000059 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= -6.37D-11 DEPred=-4.41D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.29371514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68873 0.31127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99394 0.00000 -0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.428046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947787 6.665220 2 9 0 -2.011083 10.803311 2.889626 3 9 0 2.350907 9.528660 -0.057005 4 8 0 1.107000 8.410691 4.442765 5 7 0 1.134017 11.171101 5.057326 6 7 0 2.182992 10.901938 5.860221 7 7 0 2.700953 12.556572 4.412184 8 7 0 -0.483144 7.355972 6.490744 9 7 0 3.712788 4.224541 12.038980 10 6 0 3.095372 11.756882 5.438438 11 6 0 1.461398 12.153668 4.198997 12 6 0 -0.086772 10.393098 5.138053 13 6 0 -0.044961 9.172883 4.182938 14 6 0 -1.330299 8.308156 4.366306 15 6 0 -1.303770 7.079580 3.447138 16 6 0 -1.463352 7.861027 5.798933 17 6 0 -2.194684 7.256100 8.036017 18 6 0 -0.876028 7.013153 7.769756 19 6 0 2.938107 4.697881 11.320209 20 6 0 0.107444 6.424302 8.696807 21 6 0 -0.143049 6.371647 10.074283 22 6 0 0.779560 5.803355 10.938310 23 6 0 1.975756 5.285430 10.427484 24 6 0 2.242423 5.340096 9.055150 25 6 0 1.310171 5.907478 8.199190 26 6 0 0.061333 9.664371 2.744309 27 6 0 1.175554 9.352815 1.966126 28 6 0 1.266245 9.841952 0.672070 29 6 0 0.287203 10.640516 0.103482 30 6 0 -0.829298 10.957362 0.870825 31 6 0 -0.919829 10.467449 2.162861 32 1 0 4.075977 11.809812 5.889677 33 1 0 0.773288 12.537849 3.458332 34 1 0 0.973096 7.974693 5.303974 35 1 0 -2.195482 8.928532 4.118946 36 1 0 -2.751188 7.051669 8.938600 37 1 0 -1.057176 6.792062 10.479394 38 1 0 0.584308 5.765727 12.003929 39 1 0 3.171415 4.937415 8.667619 40 1 0 1.505824 5.947291 7.133933 41 1 0 1.965730 8.735886 2.374009 42 1 0 0.400644 11.001990 -0.911402 43 1 0 -1.628459 11.578220 0.483465 44 1 0 -0.935147 11.038202 4.903912 45 1 0 -0.171147 10.053149 6.171761 46 1 0 -0.415929 6.479001 3.655713 47 1 0 -2.191715 6.465525 3.611389 48 1 0 -1.283314 7.386212 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828598 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660345 4.226028 4.800530 0.000000 5 N 5.455360 3.837427 5.507705 2.828123 0.000000 6 N 5.988045 5.140469 6.076812 3.061576 1.348124 7 N 7.641852 5.253131 5.409660 4.441841 2.188842 8 N 2.555499 5.214096 7.458246 2.799144 4.384644 9 N 9.343797 12.639367 13.277848 9.056294 10.180778 10 C 7.260755 5.786331 5.976545 4.017709 2.082139 11 C 6.583871 3.949182 5.078922 3.767612 1.345119 12 C 4.072433 2.987754 5.803288 2.416289 1.449873 13 C 4.022160 2.862968 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882737 2.440653 3.840159 15 C 3.723307 3.831094 5.624382 2.928300 5.027530 16 C 1.734084 4.173861 7.184816 2.957707 4.272341 17 C 1.716941 6.253140 9.556356 5.014545 5.939704 18 C 2.539520 6.282462 8.831709 4.117570 5.355939 19 C 8.188672 11.525861 12.374256 8.027274 9.185914 20 C 3.984498 7.575436 9.555072 4.800180 6.068919 21 C 4.696624 8.645721 10.900896 6.118359 7.059427 22 C 6.071651 9.877681 11.715118 7.006963 7.970214 23 C 6.755331 10.156831 11.316813 6.807265 8.011757 24 C 6.293541 9.271069 10.029318 5.656132 7.156241 25 C 4.977575 7.949300 9.075287 4.518637 6.132541 26 C 5.240901 2.369221 3.620487 2.355820 2.961577 27 C 6.417441 3.620972 2.346366 2.650668 3.586560 28 C 7.575788 4.072179 1.343947 4.036336 4.584168 29 C 7.802005 3.615414 2.349650 4.947077 5.053632 30 C 6.869164 2.344334 3.607736 4.795158 4.628940 31 C 5.549292 1.353449 4.062862 3.679165 3.618195 32 H 8.066256 6.860441 6.598677 4.739452 3.123442 33 H 6.731490 3.329380 4.888936 4.256044 2.134223 34 H 4.164959 4.768174 5.749198 0.974529 3.209947 35 H 2.834523 2.249451 6.202288 3.358483 4.122528 36 H 2.452787 7.156303 10.634274 6.078247 6.865044 37 H 4.417685 8.637398 11.407002 6.613962 7.305896 38 H 6.771032 10.732373 12.757220 8.027468 8.819044 39 H 7.120638 9.728938 9.893019 5.845925 7.486258 40 H 4.918579 7.345999 8.077744 3.670120 5.633713 41 H 6.582429 4.511668 2.585862 2.263387 3.717824 42 H 8.834463 4.505964 2.589252 5.990065 6.015992 43 H 7.292136 2.556657 4.508675 5.761253 5.358845 44 H 4.094536 2.295683 6.139020 3.359589 2.079095 45 H 3.531391 3.836733 6.740428 2.705690 2.048227 46 H 4.207404 4.672373 5.544374 2.582671 5.136405 47 H 3.481081 4.401132 6.593582 3.918722 5.940848 48 H 4.619283 3.528025 4.881540 3.307608 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481039 6.442447 0.000000 9 N 9.225235 11.340837 7.628540 0.000000 10 C 1.319571 1.359510 5.768981 10.034168 0.000000 11 C 2.201634 1.320710 5.661381 11.375638 2.088905 12 C 2.435626 3.602627 3.348286 10.005525 3.475080 13 C 3.281262 4.363709 2.969703 10.016195 4.256175 14 C 4.615485 5.856803 2.477410 10.048809 5.712245 15 C 5.708844 6.853215 3.164389 10.350693 6.722714 16 C 4.748338 6.427492 1.301726 8.885642 6.007462 17 C 6.098383 8.074307 2.308076 7.753212 7.415467 18 C 5.303449 7.402539 1.381215 6.860019 6.611356 19 C 8.298915 10.465948 6.487999 1.157935 9.189639 20 C 5.692394 7.917640 2.466479 5.385868 6.926839 21 C 6.610016 8.854434 3.731797 4.830898 7.808917 22 C 7.331587 9.585824 4.877078 3.508269 8.429476 23 C 7.242100 9.464632 5.082446 2.596090 8.247655 24 C 6.414451 8.593306 4.250723 3.508515 7.415071 25 C 5.583657 7.777284 2.869303 4.832063 6.710009 26 C 3.967608 4.256081 4.434065 11.371710 4.565340 27 C 4.310300 4.309768 5.216400 11.584435 4.639202 28 C 5.374095 4.839008 6.564862 12.913075 5.452607 29 C 6.066498 5.297393 7.223488 13.976963 6.131382 30 C 5.828467 5.249892 6.683810 13.809023 6.074978 31 C 4.846313 4.746994 5.348135 12.568721 5.339839 32 H 2.099642 2.152052 6.401840 9.771498 1.080743 33 H 3.229944 2.150831 6.134003 12.303628 3.150048 34 H 3.215901 4.977389 1.977845 8.181067 4.339020 35 H 5.108562 6.101126 3.321215 10.943588 6.142781 36 H 6.974749 8.973196 3.350915 7.706361 8.280847 37 H 6.980439 9.174102 4.069009 5.637112 8.203921 38 H 8.165880 10.403382 5.836398 3.487674 9.236073 39 H 6.665883 8.739658 4.893261 3.488173 7.545762 40 H 5.160370 7.246989 2.520727 5.647836 6.257213 41 H 4.110068 4.392306 4.984842 10.808150 4.448959 42 H 7.002975 6.004058 8.298572 14.987212 6.939157 43 H 6.625256 5.927547 7.431455 14.701545 6.848230 44 H 3.264336 3.970953 4.034992 10.905892 4.128838 45 H 2.521799 4.196689 2.733835 9.136842 3.756410 46 H 5.583602 6.871977 2.968332 9.612911 6.585087 47 H 6.623977 7.853683 3.464505 10.531356 7.699991 48 H 6.029584 6.830816 4.169393 11.308717 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339829 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827334 3.914036 2.551062 1.534592 0.000000 16 C 5.435138 2.956876 2.518777 1.506668 2.483358 17 C 7.216359 4.762588 4.810570 3.914174 4.677895 18 C 6.681226 4.355779 4.268532 3.669723 4.344238 19 C 10.415425 8.933333 8.936720 8.922451 9.254796 20 C 7.408720 5.334209 5.287053 4.936522 5.475394 21 C 8.397916 6.367228 6.524146 6.143340 6.765168 22 C 9.284919 7.447097 7.593985 7.342804 7.879510 23 C 9.286082 7.636778 7.628233 7.536893 7.918302 24 C 8.403391 6.804529 6.607634 6.599923 6.859380 25 C 7.418848 5.607387 5.350657 5.237016 5.548739 26 C 3.205137 2.506589 1.523980 2.531173 3.006429 27 C 3.593355 3.568862 2.536984 3.623738 3.675328 28 C 4.221532 4.698874 3.806982 4.768852 4.683660 29 C 4.521241 5.054501 4.348131 5.121317 5.137265 30 C 4.213689 4.367948 3.843129 4.414486 4.679711 31 C 3.558009 3.090514 2.553822 3.112266 3.643409 32 H 3.132516 4.460998 5.181553 6.618918 7.568538 33 H 1.081515 2.856768 3.538020 4.810385 5.840119 34 H 4.350086 2.645662 1.931015 2.509193 3.071349 35 H 4.876545 2.762280 2.165304 1.092975 2.159884 36 H 8.138803 5.719127 5.868521 4.950107 5.679081 37 H 8.633274 6.514527 6.807219 6.304203 7.042450 38 H 10.123835 8.306814 8.554098 8.274234 8.860571 39 H 8.658352 7.268981 6.956768 7.080156 7.202053 40 H 6.865489 5.126899 4.638722 4.612703 4.771619 41 H 3.907195 3.820871 2.739721 3.875050 3.818977 42 H 5.344880 6.099527 5.431068 6.173096 6.106324 43 H 4.866574 5.044453 4.688200 5.085142 5.396901 44 H 2.735800 1.091202 2.188984 2.810395 4.234237 45 H 3.311976 1.091438 2.178579 2.765556 4.189095 46 H 6.001780 4.198313 2.769943 2.164907 1.091999 47 H 6.785683 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239772 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024234 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774165 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438154 2.789779 24 C 5.539928 4.939395 3.765115 2.454976 2.421167 25 C 4.155720 3.758912 2.487246 3.722104 1.400458 26 C 3.861016 6.236310 5.758708 10.319298 6.777345 27 C 4.886682 7.252468 6.585221 10.595936 7.417487 28 C 6.136732 8.537703 7.935275 11.943175 8.798838 29 C 6.574813 8.974361 8.560528 12.967543 9.573610 30 C 5.854534 8.179462 7.946963 12.750061 9.092421 31 C 4.506647 6.814101 6.585693 11.490369 7.752082 32 H 6.803330 8.041409 7.145977 9.020254 7.254858 33 H 5.688026 7.593479 7.199367 11.311969 8.078393 34 H 2.488811 4.244439 3.228606 7.126980 3.829410 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936636 37 H 4.818130 2.734840 2.724671 4.588556 2.160833 38 H 6.861863 5.068366 4.649395 2.673600 3.405610 39 H 6.185299 5.879647 4.636447 2.673582 3.405819 40 H 3.776322 4.027468 2.685805 4.597539 2.150717 41 H 4.924844 7.180331 6.336993 9.863340 6.983869 42 H 7.639943 10.041102 9.638632 13.992599 10.647013 43 H 6.488373 8.720228 8.631108 13.624522 9.850645 44 H 3.342829 5.069596 4.941414 9.816854 6.063095 45 H 2.571807 3.923472 3.505997 8.053127 4.429672 46 H 2.756898 4.791129 4.174010 8.553738 5.068485 47 H 2.695049 4.494703 4.395788 9.426852 5.581157 48 H 3.437680 5.711732 5.399116 10.229179 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038179 9.086526 9.048277 7.955075 6.740146 27 C 8.738895 9.656893 9.422236 8.215497 7.123170 28 C 10.120806 11.042772 10.790431 9.565336 8.493500 29 C 10.854733 11.875776 11.752157 10.585353 9.433377 30 C 10.305501 11.423943 11.461626 10.390973 9.153337 31 C 8.942571 10.082173 10.175546 9.153864 7.886919 32 H 8.055107 8.510734 8.220109 7.432319 6.915279 33 H 9.090243 10.064965 10.129788 9.235279 8.168586 34 H 5.154743 6.041350 5.872633 4.756428 3.573411 35 H 6.798248 8.069779 8.394586 7.545726 6.169664 36 H 2.924824 4.245388 5.261215 5.280077 4.283753 37 H 1.084662 2.135824 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326511 9.129841 8.761519 7.499706 6.508639 42 H 11.934025 12.945466 12.795718 11.609538 10.477795 43 H 11.013566 12.184064 12.307441 11.285907 10.016250 44 H 7.009771 8.170545 8.489853 7.732926 6.498049 45 H 5.365064 6.456360 6.741774 6.029272 4.846788 46 H 6.425265 7.410932 7.280224 6.125182 4.893796 47 H 6.780476 7.934150 8.075866 7.110746 5.798495 48 H 7.825602 8.926438 8.915825 7.805268 6.523452 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532958 5.462925 6.244236 7.014422 7.069461 33 H 3.045257 3.540189 3.908212 3.884736 3.429492 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022255 4.969793 5.021809 4.066067 36 H 7.287368 8.326462 9.605257 10.008544 9.167175 37 H 8.326629 9.166148 10.530133 11.147982 10.475030 38 H 10.060492 10.675873 12.061993 12.863611 12.365167 39 H 8.191601 8.269778 9.571465 10.685901 10.631813 40 H 5.930601 6.197814 7.548606 8.540412 8.353449 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746684 3.990761 4.917889 4.969550 4.035286 45 H 3.457257 4.471179 5.688348 6.113845 5.417628 46 H 3.347390 3.694094 4.800133 5.516425 5.289820 47 H 4.007576 4.730944 5.656619 5.990075 5.435390 48 H 2.667835 3.178192 3.938664 4.280918 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375671 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434364 4.967802 4.926328 0.000000 35 H 2.796752 7.125199 4.719871 3.514824 0.000000 36 H 7.805899 8.862621 8.517831 5.285146 5.201970 37 H 9.093516 8.520128 9.255267 5.683800 6.805552 38 H 11.009779 9.279375 10.905254 7.065414 8.938877 39 H 9.467387 7.467599 9.521254 5.037040 8.088450 40 H 7.143330 6.520967 7.581695 2.782607 5.628286 41 H 3.371846 5.124655 4.129479 3.185818 4.516371 42 H 3.388286 7.772730 4.646752 6.937084 6.028557 43 H 2.134559 7.862656 3.941968 6.556737 4.534213 44 H 2.799885 5.165122 2.693955 3.631326 2.579791 45 H 4.099201 4.604726 3.798472 2.526326 3.094632 46 H 4.288384 7.320202 6.177608 2.623595 3.062939 47 H 4.441995 8.546109 6.759275 3.893387 2.514762 48 H 3.111573 7.776587 5.647232 3.725154 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304587 0.000000 38 H 4.709079 2.464151 0.000000 39 H 6.294500 4.960164 4.302347 0.000000 40 H 4.753801 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866435 10.171801 7.449267 5.535761 42 H 11.070756 12.231066 13.937646 11.671071 9.565502 43 H 9.656060 11.097399 13.092078 11.580995 9.260659 44 H 5.955599 7.009322 8.973181 8.261292 6.070313 45 H 4.829171 5.474982 7.277835 6.600967 4.538289 46 H 5.804333 6.860891 8.438124 6.353324 4.009222 47 H 5.388484 6.968737 8.867398 7.527533 5.133096 48 H 6.710693 8.105398 9.918130 8.070764 5.680642 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485104 5.966869 4.506956 0.000000 45 H 4.552400 7.169271 6.066821 1.778052 0.000000 46 H 3.522583 6.479411 6.126616 4.755408 4.377779 47 H 4.895917 6.910534 6.020034 4.915176 4.848633 48 H 3.518313 5.183444 4.621817 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907574306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 -0.000002923 -0.000001240 2 9 -0.000001008 -0.000001308 -0.000000273 3 9 0.000000987 0.000002873 0.000000916 4 8 0.000000457 0.000000882 0.000000211 5 7 -0.000002086 0.000000872 0.000000760 6 7 -0.000001903 0.000001291 0.000001252 7 7 -0.000003125 0.000002060 0.000001720 8 7 0.000000587 -0.000000921 -0.000000541 9 7 0.000001270 0.000001249 0.000000138 10 6 -0.000002533 0.000002271 0.000001619 11 6 -0.000002500 0.000001283 0.000001090 12 6 -0.000001378 -0.000000315 0.000000239 13 6 -0.000000138 -0.000000090 0.000000085 14 6 0.000000593 -0.000001053 -0.000000563 15 6 0.000001809 -0.000000891 -0.000000871 16 6 0.000000330 -0.000001490 -0.000000783 17 6 0.000000198 -0.000002621 -0.000001128 18 6 0.000000441 -0.000001501 -0.000000662 19 6 0.000001214 0.000000756 0.000000078 20 6 0.000000605 -0.000000910 -0.000000505 21 6 0.000000226 -0.000001400 -0.000000673 22 6 0.000000305 -0.000000795 -0.000000482 23 6 0.000000972 0.000000203 -0.000000163 24 6 0.000001318 0.000000739 -0.000000198 25 6 0.000001222 0.000000138 -0.000000247 26 6 0.000000018 0.000000371 0.000000171 27 6 0.000000535 0.000001435 0.000000460 28 6 0.000000537 0.000001833 0.000000566 29 6 0.000000077 0.000001163 0.000000466 30 6 -0.000000438 0.000000078 0.000000170 31 6 -0.000000523 -0.000000216 -0.000000041 32 1 -0.000002797 0.000002907 0.000001987 33 1 -0.000002521 0.000000795 0.000001122 34 1 0.000000486 0.000000544 0.000000081 35 1 0.000000115 -0.000001739 -0.000000746 36 1 0.000000045 -0.000003274 -0.000001358 37 1 -0.000000240 -0.000002218 -0.000000843 38 1 0.000000069 -0.000001238 -0.000000516 39 1 0.000001832 0.000001534 0.000000135 40 1 0.000001518 0.000000543 -0.000000194 41 1 0.000000849 0.000002013 0.000000598 42 1 0.000000117 0.000001475 0.000000586 43 1 -0.000000818 -0.000000476 0.000000041 44 1 -0.000001850 -0.000000896 0.000000138 45 1 -0.000001482 -0.000000583 0.000000213 46 1 0.000002258 -0.000000196 -0.000000707 47 1 0.000002285 -0.000001624 -0.000001300 48 1 0.000001941 -0.000000629 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.27D-11 DEPred=-7.43D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.29202063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38550 0.61450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.827826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947789 6.665221 2 9 0 -2.011083 10.803310 2.889625 3 9 0 2.350910 9.528662 -0.057003 4 8 0 1.107002 8.410692 4.442767 5 7 0 1.134014 11.171104 5.057326 6 7 0 2.182992 10.901942 5.860218 7 7 0 2.700947 12.556578 4.412181 8 7 0 -0.483143 7.355970 6.490744 9 7 0 3.712786 4.224535 12.038979 10 6 0 3.095369 11.756888 5.438434 11 6 0 1.461392 12.153673 4.198997 12 6 0 -0.086773 10.393098 5.138053 13 6 0 -0.044960 9.172883 4.182939 14 6 0 -1.330298 8.308155 4.366306 15 6 0 -1.303767 7.079579 3.447138 16 6 0 -1.463351 7.861027 5.798933 17 6 0 -2.194683 7.256103 8.036018 18 6 0 -0.876027 7.013153 7.769757 19 6 0 2.938105 4.697876 11.320208 20 6 0 0.107444 6.424301 8.696807 21 6 0 -0.143045 6.371653 10.074284 22 6 0 0.779563 5.803359 10.938311 23 6 0 1.975755 5.285426 10.427484 24 6 0 2.242418 5.340086 9.055149 25 6 0 1.310167 5.907469 8.199189 26 6 0 0.061334 9.664371 2.744309 27 6 0 1.175555 9.352816 1.966127 28 6 0 1.266247 9.841952 0.672071 29 6 0 0.287204 10.640515 0.103482 30 6 0 -0.829297 10.957360 0.870825 31 6 0 -0.919829 10.467448 2.162861 32 1 0 4.075975 11.809819 5.889671 33 1 0 0.773280 12.537853 3.458334 34 1 0 0.973097 7.974693 5.303975 35 1 0 -2.195481 8.928530 4.118945 36 1 0 -2.751187 7.051672 8.938602 37 1 0 -1.057169 6.792075 10.479395 38 1 0 0.584314 5.765737 12.003931 39 1 0 3.171407 4.937398 8.667617 40 1 0 1.505817 5.947277 7.133931 41 1 0 1.965732 8.735887 2.374011 42 1 0 0.400645 11.001990 -0.911402 43 1 0 -1.628458 11.578218 0.483464 44 1 0 -0.935150 11.038201 4.903913 45 1 0 -0.171147 10.053149 6.171762 46 1 0 -0.415925 6.479001 3.655715 47 1 0 -2.191711 6.465523 3.611389 48 1 0 -1.283310 7.386211 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828597 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660345 4.226028 4.800530 0.000000 5 N 5.455358 3.837425 5.507705 2.828124 0.000000 6 N 5.988045 5.140468 6.076808 3.061576 1.348124 7 N 7.641849 5.253127 5.409659 4.441843 2.188842 8 N 2.555499 5.214097 7.458246 2.799144 4.384647 9 N 9.343797 12.639368 13.277848 9.056295 10.180784 10 C 7.260754 5.786328 5.976541 4.017709 2.082139 11 C 6.583867 3.949179 5.078923 3.767614 1.345119 12 C 4.072430 2.987754 5.803288 2.416289 1.449873 13 C 4.022159 2.862969 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723309 3.831095 5.624382 2.928300 5.027530 16 C 1.734084 4.173861 7.184816 2.957707 4.272341 17 C 1.716941 6.253139 9.556356 5.014545 5.939703 18 C 2.539520 6.282462 8.831708 4.117570 5.355941 19 C 8.188671 11.525863 12.374256 8.027275 9.185920 20 C 3.984498 7.575437 9.555072 4.800180 6.068922 21 C 4.696624 8.645720 10.900894 6.118356 7.059425 22 C 6.071652 9.877680 11.715116 7.006961 7.970214 23 C 6.755330 10.156832 11.316813 6.807266 8.011762 24 C 6.293541 9.271072 10.029320 5.656136 7.156251 25 C 4.977575 7.949303 9.075290 4.518640 6.132551 26 C 5.240900 2.369221 3.620487 2.355820 2.961576 27 C 6.417441 3.620973 2.346366 2.650668 3.586560 28 C 7.575788 4.072179 1.343947 4.036336 4.584167 29 C 7.802004 3.615414 2.349650 4.947077 5.053630 30 C 6.869163 2.344334 3.607736 4.795158 4.628938 31 C 5.549291 1.353449 4.062862 3.679165 3.618194 32 H 8.066255 6.860438 6.598671 4.739451 3.123442 33 H 6.731485 3.329376 4.888941 4.256047 2.134223 34 H 4.164959 4.768174 5.749198 0.974529 3.209949 35 H 2.834523 2.249451 6.202287 3.358483 4.122527 36 H 2.452787 7.156302 10.634273 6.078247 6.865042 37 H 4.417685 8.637394 11.406998 6.613958 7.305889 38 H 6.771033 10.732371 12.757217 8.027465 8.819041 39 H 7.120637 9.728942 9.893023 5.845931 7.486272 40 H 4.918579 7.346004 8.077749 3.670128 5.633729 41 H 6.582429 4.511668 2.585862 2.263387 3.717824 42 H 8.834463 4.505964 2.589252 5.990065 6.015990 43 H 7.292135 2.556657 4.508675 5.761253 5.358844 44 H 4.094531 2.295683 6.139021 3.359589 2.079095 45 H 3.531388 3.836734 6.740428 2.705689 2.048228 46 H 4.207405 4.672373 5.544374 2.582671 5.136405 47 H 3.481084 4.401132 6.593582 3.918722 5.940848 48 H 4.619285 3.528026 4.881540 3.307608 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481043 6.442451 0.000000 9 N 9.225244 11.340847 7.628540 0.000000 10 C 1.319571 1.359510 5.768984 10.034179 0.000000 11 C 2.201634 1.320710 5.661384 11.375646 2.088905 12 C 2.435626 3.602626 3.348287 10.005528 3.475080 13 C 3.281262 4.363708 2.969703 10.016195 4.256174 14 C 4.615485 5.856802 2.477410 10.048809 5.712245 15 C 5.708843 6.853215 3.164387 10.350691 6.722713 16 C 4.748340 6.427492 1.301726 8.885642 6.007464 17 C 6.098384 8.074307 2.308076 7.753212 7.415468 18 C 5.303452 7.402541 1.381215 6.860019 6.611359 19 C 8.298923 10.465958 6.487999 1.157935 9.189649 20 C 5.692399 7.917645 2.466479 5.385868 6.926845 21 C 6.610016 8.854433 3.731797 4.830898 7.808917 22 C 7.331588 9.585825 4.877077 3.508269 8.429479 23 C 7.242107 9.464641 5.082446 2.596090 8.247665 24 C 6.414465 8.593321 4.250723 3.508515 7.415086 25 C 5.583669 7.777297 2.869303 4.832063 6.710024 26 C 3.967606 4.256080 4.434066 11.371710 4.565337 27 C 4.310297 4.309767 5.216400 11.584436 4.639199 28 C 5.374092 4.839006 6.564862 12.913076 5.452603 29 C 6.066495 5.297390 7.223488 13.976963 6.131378 30 C 5.828464 5.249888 6.683811 13.809023 6.074974 31 C 4.846310 4.746991 5.348136 12.568722 5.339836 32 H 2.099642 2.152052 6.401845 9.771511 1.080743 33 H 3.229944 2.150831 6.134005 12.303635 3.150048 34 H 3.215903 4.977392 1.977845 8.181067 4.339022 35 H 5.108562 6.101125 3.321215 10.943588 6.142781 36 H 6.974750 8.973195 3.350915 7.706361 8.280848 37 H 6.980433 9.174095 4.069008 5.637112 8.203916 38 H 8.165878 10.403380 5.836397 3.487674 9.236072 39 H 6.665901 8.739678 4.893261 3.488173 7.545784 40 H 5.160389 7.247008 2.520728 5.647835 6.257233 41 H 4.110065 4.392307 4.984842 10.808150 4.448957 42 H 7.002971 6.004054 8.298572 14.987212 6.939152 43 H 6.625253 5.927542 7.431455 14.701546 6.848226 44 H 3.264336 3.970953 4.034992 10.905894 4.128838 45 H 2.521800 4.196690 2.733837 9.136844 3.756411 46 H 5.583602 6.871978 2.968330 9.612907 6.585087 47 H 6.623977 7.853682 3.464503 10.531352 7.699991 48 H 6.029583 6.830815 4.169392 11.308714 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339830 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827334 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956875 2.518777 1.506668 2.483358 17 C 7.216357 4.762586 4.810569 3.914175 4.677896 18 C 6.681227 4.355779 4.268532 3.669723 4.344238 19 C 10.415432 8.933335 8.936721 8.922451 9.254794 20 C 7.408723 5.334210 5.287054 4.936522 5.475393 21 C 8.397914 6.367225 6.524144 6.143339 6.765167 22 C 9.284919 7.447095 7.593983 7.342804 7.879509 23 C 9.286088 7.636780 7.628234 7.536893 7.918300 24 C 8.403403 6.804535 6.607637 6.599923 6.859376 25 C 7.418859 5.607393 5.350660 5.237016 5.548736 26 C 3.205137 2.506589 1.523980 2.531172 3.006429 27 C 3.593357 3.568862 2.536984 3.623738 3.675328 28 C 4.221533 4.698874 3.806982 4.768852 4.683660 29 C 4.521240 5.054501 4.348131 5.121317 5.137265 30 C 4.213686 4.367949 3.843130 4.414485 4.679712 31 C 3.558007 3.090514 2.553822 3.112266 3.643409 32 H 3.132516 4.460998 5.181552 6.618918 7.568537 33 H 1.081515 2.856768 3.538021 4.810385 5.840120 34 H 4.350089 2.645663 1.931016 2.509192 3.071348 35 H 4.876543 2.762280 2.165304 1.092975 2.159884 36 H 8.138801 5.719125 5.868520 4.950107 5.679082 37 H 8.633266 6.514520 6.807215 6.304202 7.042450 38 H 10.123832 8.306810 8.554095 8.274233 8.860571 39 H 8.658368 7.268990 6.956773 7.080157 7.202049 40 H 6.865505 5.126909 4.638728 4.612704 4.771615 41 H 3.907197 3.820871 2.739721 3.875049 3.818977 42 H 5.344879 6.099527 5.431069 6.173096 6.106325 43 H 4.866571 5.044453 4.688200 5.085142 5.396901 44 H 2.735799 1.091202 2.188984 2.810394 4.234236 45 H 3.311976 1.091438 2.178579 2.765557 4.189095 46 H 6.001781 4.198312 2.769943 2.164907 1.091999 47 H 6.785683 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774165 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438154 2.789779 24 C 5.539928 4.939394 3.765115 2.454976 2.421167 25 C 4.155721 3.758911 2.487246 3.722104 1.400458 26 C 3.861016 6.236309 5.758708 10.319298 6.777345 27 C 4.886682 7.252468 6.585220 10.595937 7.417487 28 C 6.136732 8.537703 7.935274 11.943176 8.798838 29 C 6.574813 8.974360 8.560527 12.967543 9.573610 30 C 5.854534 8.179461 7.946963 12.750062 9.092421 31 C 4.506647 6.814100 6.585693 11.490370 7.752082 32 H 6.803332 8.041411 7.145982 9.020267 7.254865 33 H 5.688025 7.593477 7.199367 11.311975 8.078395 34 H 2.488811 4.244439 3.228606 7.126980 3.829410 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936636 37 H 4.818129 2.734841 2.724671 4.588556 2.160833 38 H 6.861863 5.068367 4.649395 2.673600 3.405609 39 H 6.185300 5.879646 4.636447 2.673582 3.405819 40 H 3.776323 4.027467 2.685805 4.597539 2.150717 41 H 4.924844 7.180330 6.336993 9.863340 6.983869 42 H 7.639943 10.041102 9.638632 13.992599 10.647013 43 H 6.488373 8.720227 8.631108 13.624523 9.850646 44 H 3.342827 5.069593 4.941413 9.816856 6.063095 45 H 2.571807 3.923470 3.505997 8.053129 4.429673 46 H 2.756898 4.791130 4.174010 8.553735 5.068483 47 H 2.695049 4.494704 4.395787 9.426849 5.581155 48 H 3.437680 5.711732 5.399115 10.229176 6.520910 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038177 9.086525 9.048278 7.955078 6.740149 27 C 8.738893 9.656891 9.422237 8.215500 7.123173 28 C 10.120804 11.042770 10.790431 9.565339 8.493502 29 C 10.854731 11.875774 11.752157 10.585356 9.433379 30 C 10.305499 11.423942 11.461627 10.390976 9.153340 31 C 8.942569 10.082171 10.175547 9.153867 7.886922 32 H 8.055108 8.510738 8.220120 7.432337 6.915295 33 H 9.090240 10.064964 10.129793 9.235289 8.168595 34 H 5.154741 6.041348 5.872634 4.756431 3.573415 35 H 6.798247 8.069779 8.394586 7.545726 6.169665 36 H 2.924826 4.245388 5.261215 5.280076 4.283752 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326509 9.129839 8.761519 7.499709 6.508641 42 H 11.934023 12.945464 12.795718 11.609540 10.477797 43 H 11.013564 12.184063 12.307441 11.285910 10.016253 44 H 7.009767 8.170543 8.489854 7.732930 6.498053 45 H 5.365061 6.456358 6.741776 6.029277 4.846794 46 H 6.425264 7.410931 7.280221 6.125178 4.893792 47 H 6.780476 7.934149 8.075862 7.110741 5.798489 48 H 7.825601 8.926437 8.915823 7.805265 6.523449 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532955 5.462920 6.244231 7.014417 7.069455 33 H 3.045258 3.540194 3.908216 3.884738 3.429492 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743046 4.022254 4.969793 5.021809 4.066067 36 H 7.287367 8.326462 9.605257 10.008544 9.167174 37 H 8.326625 9.166144 10.530129 11.147978 10.475026 38 H 10.060489 10.675870 12.061990 12.863608 12.365165 39 H 8.191605 8.269783 9.571470 10.685906 10.631818 40 H 5.930607 6.197820 7.548611 8.540417 8.353454 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990762 4.917890 4.969551 4.035287 45 H 3.457257 4.471179 5.688348 6.113845 5.417628 46 H 3.347390 3.694094 4.800133 5.516426 5.289820 47 H 4.007577 4.730944 5.656619 5.990075 5.435391 48 H 2.667835 3.178192 3.938664 4.280918 3.910813 31 32 33 34 35 31 C 0.000000 32 H 6.375667 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967805 4.926332 0.000000 35 H 2.796752 7.125199 4.719869 3.514823 0.000000 36 H 7.805899 8.862623 8.517827 5.285146 5.201970 37 H 9.093513 8.520123 9.255259 5.683796 6.805551 38 H 11.009776 9.279375 10.905250 7.065412 8.938876 39 H 9.467392 7.467624 9.521269 5.037045 8.088451 40 H 7.143335 6.520989 7.581710 2.782615 5.628287 41 H 3.371846 5.124651 4.129485 3.185817 4.516370 42 H 3.388286 7.772724 4.646754 6.937084 6.028557 43 H 2.134559 7.862651 3.941966 6.556737 4.534213 44 H 2.799885 5.165122 2.693954 3.631326 2.579790 45 H 4.099201 4.604727 3.798472 2.526326 3.094633 46 H 4.288385 7.320202 6.177610 2.623593 3.062939 47 H 4.441995 8.546108 6.759275 3.893386 2.514763 48 H 3.111573 7.776585 5.647233 3.725153 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304590 0.000000 38 H 4.709080 2.464151 0.000000 39 H 6.294499 4.960164 4.302347 0.000000 40 H 4.753799 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866431 10.171797 7.449272 5.535766 42 H 11.070755 12.231062 13.937643 11.671075 9.565506 43 H 9.656059 11.097395 13.092075 11.581000 9.260664 44 H 5.955595 7.009314 8.973176 8.261300 6.070322 45 H 4.829169 5.474975 7.277830 6.600975 4.538300 46 H 5.804334 6.860891 8.438124 6.353318 4.009216 47 H 5.388485 6.968740 8.867399 7.527526 5.133088 48 H 6.710694 8.105398 9.918130 8.070760 5.680639 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966871 4.506957 0.000000 45 H 4.552400 7.169272 6.066821 1.778052 0.000000 46 H 3.522583 6.479411 6.126616 4.755407 4.377779 47 H 4.895916 6.910534 6.020035 4.915175 4.848634 48 H 3.518313 5.183445 4.621818 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907145344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000002948 -0.000001253 2 9 -0.000000986 -0.000001316 -0.000000263 3 9 0.000000996 0.000002866 0.000000907 4 8 0.000000442 0.000000852 0.000000220 5 7 -0.000002095 0.000000918 0.000000663 6 7 -0.000001867 0.000001266 0.000001350 7 7 -0.000003186 0.000002039 0.000001679 8 7 0.000000625 -0.000000887 -0.000000539 9 7 0.000001306 0.000001247 0.000000177 10 6 -0.000002546 0.000002289 0.000001612 11 6 -0.000002382 0.000001334 0.000001091 12 6 -0.000001486 -0.000000363 0.000000267 13 6 -0.000000105 -0.000000066 0.000000065 14 6 0.000000566 -0.000001080 -0.000000551 15 6 0.000001830 -0.000000882 -0.000000869 16 6 0.000000296 -0.000001467 -0.000000824 17 6 0.000000210 -0.000002624 -0.000001157 18 6 0.000000424 -0.000001541 -0.000000582 19 6 0.000001121 0.000000799 -0.000000017 20 6 0.000000613 -0.000000903 -0.000000544 21 6 0.000000211 -0.000001439 -0.000000674 22 6 0.000000329 -0.000000856 -0.000000481 23 6 0.000000997 0.000000197 -0.000000150 24 6 0.000001366 0.000000765 -0.000000123 25 6 0.000001207 0.000000184 -0.000000235 26 6 -0.000000016 0.000000388 0.000000185 27 6 0.000000534 0.000001442 0.000000438 28 6 0.000000535 0.000001830 0.000000578 29 6 0.000000063 0.000001163 0.000000473 30 6 -0.000000426 0.000000087 0.000000157 31 6 -0.000000521 -0.000000229 -0.000000024 32 1 -0.000002806 0.000002906 0.000001987 33 1 -0.000002516 0.000000759 0.000001137 34 1 0.000000494 0.000000554 0.000000086 35 1 0.000000121 -0.000001742 -0.000000747 36 1 0.000000042 -0.000003275 -0.000001356 37 1 -0.000000263 -0.000002260 -0.000000850 38 1 0.000000050 -0.000001272 -0.000000533 39 1 0.000001840 0.000001580 0.000000137 40 1 0.000001533 0.000000575 -0.000000193 41 1 0.000000848 0.000002006 0.000000594 42 1 0.000000115 0.000001478 0.000000585 43 1 -0.000000811 -0.000000472 0.000000040 44 1 -0.000001839 -0.000000888 0.000000141 45 1 -0.000001468 -0.000000571 0.000000206 46 1 0.000002249 -0.000000199 -0.000000710 47 1 0.000002279 -0.000001622 -0.000001300 48 1 0.000001936 -0.000000622 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001243 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 0.000000033 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 3.18D-11 DEPred=-6.83D-12 R=-4.66D+00 Trust test=-4.66D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.28781398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 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0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.973214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947780 6.665218 2 9 0 -2.011080 10.803316 2.889631 3 9 0 2.350901 9.528657 -0.057009 4 8 0 1.106998 8.410685 4.442762 5 7 0 1.134024 11.171096 5.057324 6 7 0 2.183000 10.901931 5.860217 7 7 0 2.700961 12.556565 4.412180 8 7 0 -0.483145 7.355974 6.490745 9 7 0 3.712791 4.224554 12.038985 10 6 0 3.095380 11.756875 5.438434 11 6 0 1.461405 12.153663 4.198995 12 6 0 -0.086766 10.393095 5.138053 13 6 0 -0.044961 9.172881 4.182938 14 6 0 -1.330301 8.308157 4.366307 15 6 0 -1.303777 7.079583 3.447137 16 6 0 -1.463353 7.861027 5.798934 17 6 0 -2.194688 7.256094 8.036015 18 6 0 -0.876030 7.013152 7.769757 19 6 0 2.938109 4.697891 11.320212 20 6 0 0.107442 6.424303 8.696808 21 6 0 -0.143059 6.371631 10.074281 22 6 0 0.779551 5.803341 10.938310 23 6 0 1.975757 5.285436 10.427487 24 6 0 2.242433 5.340120 9.055156 25 6 0 1.310179 5.907499 8.199194 26 6 0 0.061332 9.664370 2.744309 27 6 0 1.175550 9.352812 1.966123 28 6 0 1.266241 9.841950 0.672069 29 6 0 0.287200 10.640518 0.103483 30 6 0 -0.829298 10.957366 0.870828 31 6 0 -0.919829 10.467452 2.162864 32 1 0 4.075986 11.809804 5.889672 33 1 0 0.773295 12.537844 3.458330 34 1 0 0.973095 7.974690 5.303973 35 1 0 -2.195483 8.928536 4.118949 36 1 0 -2.751193 7.051660 8.938597 37 1 0 -1.057194 6.792029 10.479390 38 1 0 0.584292 5.765700 12.003927 39 1 0 3.171432 4.937454 8.667626 40 1 0 1.505840 5.947325 7.133939 41 1 0 1.965726 8.735880 2.374005 42 1 0 0.400640 11.001993 -0.911401 43 1 0 -1.628458 11.578227 0.483470 44 1 0 -0.935141 11.038202 4.903915 45 1 0 -0.171139 10.053146 6.171762 46 1 0 -0.415938 6.479000 3.655710 47 1 0 -2.191725 6.465531 3.611388 48 1 0 -1.283321 7.386217 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828600 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660347 4.226028 4.800530 0.000000 5 N 5.455369 3.837425 5.507703 2.828124 0.000000 6 N 5.988054 5.140468 6.076812 3.061579 1.348124 7 N 7.641860 5.253129 5.409660 4.441844 2.188841 8 N 2.555499 5.214094 7.458247 2.799144 4.384642 9 N 9.343798 12.639363 13.277850 9.056294 10.180770 10 C 7.260764 5.786329 5.976546 4.017713 2.082138 11 C 6.583879 3.949180 5.078920 3.767614 1.345119 12 C 4.072440 2.987753 5.803288 2.416289 1.449873 13 C 4.022163 2.862968 4.883019 1.405511 2.479399 14 C 2.842660 2.978229 5.882737 2.440653 3.840159 15 C 3.723302 3.831094 5.624382 2.928300 5.027529 16 C 1.734084 4.173861 7.184816 2.957707 4.272342 17 C 1.716941 6.253141 9.556357 5.014547 5.939711 18 C 2.539520 6.282461 8.831710 4.117571 5.355941 19 C 8.188672 11.525858 12.374259 8.027274 9.185907 20 C 3.984498 7.575434 9.555073 4.800181 6.068918 21 C 4.696624 8.645724 10.900903 6.118366 7.059438 22 C 6.071651 9.877682 11.715125 7.006968 7.970222 23 C 6.755331 10.156828 11.316815 6.807265 8.011751 24 C 6.293542 9.271061 10.029314 5.656126 7.156222 25 C 4.977576 7.949293 9.075284 4.518629 6.132523 26 C 5.240903 2.369221 3.620487 2.355820 2.961575 27 C 6.417442 3.620973 2.346366 2.650668 3.586558 28 C 7.575789 4.072179 1.343947 4.036336 4.584165 29 C 7.802006 3.615414 2.349650 4.947077 5.053629 30 C 6.869165 2.344334 3.607736 4.795158 4.628937 31 C 5.549294 1.353449 4.062862 3.679164 3.618193 32 H 8.066265 6.860440 6.598679 4.739456 3.123442 33 H 6.731496 3.329377 4.888932 4.256043 2.134222 34 H 4.164961 4.768173 5.749199 0.974529 3.209945 35 H 2.834522 2.249451 6.202288 3.358482 4.122528 36 H 2.452787 7.156304 10.634275 6.078250 6.865052 37 H 4.417684 8.637405 11.407013 6.613974 7.305920 38 H 6.771032 10.732377 12.757230 8.027477 8.819059 39 H 7.120639 9.728926 9.893011 5.845913 7.486228 40 H 4.918581 7.345987 8.077735 3.670102 5.633681 41 H 6.582430 4.511668 2.585862 2.263387 3.717823 42 H 8.834464 4.505964 2.589252 5.990065 6.015989 43 H 7.292138 2.556657 4.508675 5.761253 5.358843 44 H 4.094543 2.295683 6.139020 3.359589 2.079095 45 H 3.531401 3.836733 6.740427 2.705689 2.048228 46 H 4.207398 4.672373 5.544375 2.582672 5.136406 47 H 3.481074 4.401130 6.593582 3.918722 5.940848 48 H 4.619279 3.528024 4.881539 3.307607 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481038 6.442446 0.000000 9 N 9.225226 11.340827 7.628541 0.000000 10 C 1.319571 1.359510 5.768980 10.034158 0.000000 11 C 2.201634 1.320710 5.661379 11.375630 2.088905 12 C 2.435626 3.602627 3.348282 10.005518 3.475080 13 C 3.281264 4.363710 2.969702 10.016193 4.256177 14 C 4.615486 5.856804 2.477411 10.048810 5.712247 15 C 5.708845 6.853216 3.164393 10.350701 6.722716 16 C 4.748341 6.427493 1.301726 8.885643 6.007465 17 C 6.098391 8.074314 2.308076 7.753213 7.415475 18 C 5.303452 7.402541 1.381215 6.860019 6.611359 19 C 8.298907 10.465941 6.487999 1.157935 9.189631 20 C 5.692393 7.917640 2.466479 5.385869 6.926839 21 C 6.610031 8.854448 3.731799 4.830898 7.808932 22 C 7.331597 9.585834 4.877079 3.508269 8.429488 23 C 7.242093 9.464627 5.082447 2.596090 8.247650 24 C 6.414429 8.593285 4.250722 3.508515 7.415048 25 C 5.583635 7.777264 2.869301 4.832064 6.709988 26 C 3.967609 4.256081 4.434065 11.371708 4.565341 27 C 4.310301 4.309769 5.216400 11.584436 4.639203 28 C 5.374095 4.839007 6.564863 12.913076 5.452607 29 C 6.066497 5.297391 7.223488 13.976962 6.131381 30 C 5.828466 5.249890 6.683810 13.809021 6.074977 31 C 4.846312 4.746992 5.348134 12.568719 5.339838 32 H 2.099642 2.152052 6.401840 9.771488 1.080743 33 H 3.229944 2.150831 6.134000 12.303620 3.150048 34 H 3.215901 4.977389 1.977846 8.181066 4.339020 35 H 5.108562 6.101126 3.321215 10.943588 6.142782 36 H 6.974759 8.973205 3.350914 7.706363 8.280857 37 H 6.980466 9.174129 4.069012 5.637111 8.203951 38 H 8.165898 10.403401 5.836400 3.487674 9.236094 39 H 6.665848 8.739624 4.893259 3.488174 7.545725 40 H 5.160333 7.246954 2.520724 5.647836 6.257176 41 H 4.110069 4.392308 4.984843 10.808152 4.448962 42 H 7.002973 6.004056 8.298572 14.987212 6.939155 43 H 6.625254 5.927544 7.431455 14.701543 6.848228 44 H 3.264335 3.970953 4.034988 10.905883 4.128837 45 H 2.521798 4.196689 2.733831 9.136832 3.756409 46 H 5.583606 6.871980 2.968337 9.612920 6.585092 47 H 6.623979 7.853683 3.464511 10.531367 7.699994 48 H 6.029585 6.830815 4.169396 11.308724 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339830 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827333 3.914036 2.551062 1.534592 0.000000 16 C 5.435139 2.956876 2.518777 1.506668 2.483358 17 C 7.216365 4.762593 4.810572 3.914174 4.677893 18 C 6.681227 4.355779 4.268533 3.669724 4.344240 19 C 10.415418 8.933326 8.936718 8.922452 9.254803 20 C 7.408718 5.334207 5.287053 4.936523 5.475398 21 C 8.397928 6.367236 6.524152 6.143342 6.765169 22 C 9.284928 7.447102 7.593989 7.342806 7.879513 23 C 9.286076 7.636772 7.628232 7.536894 7.918308 24 C 8.403373 6.804514 6.607627 6.599922 6.859389 25 C 7.418830 5.607371 5.350649 5.237015 5.548748 26 C 3.205136 2.506588 1.523979 2.531172 3.006429 27 C 3.593354 3.568861 2.536984 3.623738 3.675328 28 C 4.221530 4.698873 3.806981 4.768852 4.683660 29 C 4.521237 5.054500 4.348131 5.121317 5.137265 30 C 4.213685 4.367948 3.843129 4.414485 4.679711 31 C 3.558007 3.090513 2.553822 3.112266 3.643409 32 H 3.132516 4.460998 5.181555 6.618921 7.568541 33 H 1.081515 2.856768 3.538019 4.810383 5.840117 34 H 4.350085 2.645660 1.931015 2.509194 3.071352 35 H 4.876544 2.762280 2.165304 1.092975 2.159884 36 H 8.138811 5.719133 5.868523 4.950106 5.679078 37 H 8.633298 6.514544 6.807230 6.304207 7.042448 38 H 10.123851 8.306824 8.554105 8.274237 8.860572 39 H 8.658322 7.268959 6.956756 7.080155 7.202064 40 H 6.865457 5.126873 4.638707 4.612701 4.771631 41 H 3.907195 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099526 5.431068 6.173096 6.106324 43 H 4.866570 5.044452 4.688199 5.085143 5.396901 44 H 2.735800 1.091202 2.188984 2.810395 4.234237 45 H 3.311976 1.091438 2.178580 2.765558 4.189096 46 H 6.001782 4.198313 2.769944 2.164907 1.091999 47 H 6.785683 4.710341 3.502143 2.169614 1.092012 48 H 5.788106 4.239772 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608779 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227933 0.000000 21 C 4.715939 3.024233 2.501925 3.721202 1.401056 22 C 5.973096 4.402261 3.774165 2.455044 2.421085 23 C 6.315430 5.195695 4.263944 1.438155 2.789779 24 C 5.539928 4.939397 3.765115 2.454976 2.421167 25 C 4.155720 3.758913 2.487246 3.722104 1.400458 26 C 3.861016 6.236311 5.758709 10.319297 6.777345 27 C 4.886682 7.252470 6.585222 10.595937 7.417488 28 C 6.136732 8.537704 7.935276 11.943176 8.798839 29 C 6.574813 8.974361 8.560528 12.967543 9.573611 30 C 5.854533 8.179463 7.946963 12.750059 9.092420 31 C 4.506647 6.814102 6.585693 11.490367 7.752081 32 H 6.803333 8.041418 7.145981 9.020246 7.254859 33 H 5.688025 7.593484 7.199367 11.311961 8.078390 34 H 2.488812 4.244442 3.228608 7.126979 3.829411 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601551 2.936637 37 H 4.818132 2.734836 2.724671 4.588556 2.160833 38 H 6.861864 5.068365 4.649394 2.673600 3.405610 39 H 6.185298 5.879649 4.636447 2.673583 3.405819 40 H 3.776321 4.027471 2.685806 4.597539 2.150717 41 H 4.924844 7.180332 6.336995 9.863342 6.983871 42 H 7.639943 10.041103 9.638633 13.992599 10.647014 43 H 6.488373 8.720229 8.631108 13.624520 9.850645 44 H 3.342829 5.069600 4.941414 9.816847 6.063092 45 H 2.571809 3.923479 3.505998 8.053119 4.429669 46 H 2.756898 4.791127 4.174012 8.553746 5.068490 47 H 2.695050 4.494700 4.395791 9.426862 5.581162 48 H 3.437680 5.711730 5.399117 10.229185 6.520915 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038184 9.086530 9.048277 7.955069 6.740139 27 C 8.738901 9.656898 9.422237 8.215492 7.123165 28 C 10.120813 11.042778 10.790432 9.565332 8.493495 29 C 10.854739 11.875781 11.752157 10.585348 9.433372 30 C 10.305506 11.423947 11.461625 10.390967 9.153331 31 C 8.942575 10.082176 10.175544 9.153858 7.886912 32 H 8.055124 8.510747 8.220103 7.432295 6.915257 33 H 9.090253 10.064972 10.129782 9.235261 8.168568 34 H 5.154750 6.041355 5.872633 4.756422 3.573403 35 H 6.798249 8.069780 8.394586 7.545724 6.169662 36 H 2.924822 4.245387 5.261217 5.280081 4.283756 37 H 1.084662 2.135824 3.386932 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326519 9.129848 8.761520 7.499702 6.508634 42 H 11.934031 12.945470 12.795718 11.609533 10.477790 43 H 11.013570 12.184067 12.307439 11.285901 10.016244 44 H 7.009777 8.170548 8.489846 7.732911 6.498034 45 H 5.365072 6.456364 6.741767 6.029254 4.846770 46 H 6.425266 7.410936 7.280231 6.125193 4.893807 47 H 6.780476 7.934152 8.075874 7.110761 5.798509 48 H 7.825603 8.926441 8.915831 7.805275 6.523459 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532959 5.462927 6.244237 7.014422 7.069459 33 H 3.045254 3.540186 3.908208 3.884731 3.429487 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022255 4.969793 5.021809 4.066067 36 H 7.287369 8.326464 9.605258 10.008545 9.167176 37 H 8.326640 9.166159 10.530144 11.147992 10.475039 38 H 10.060499 10.675882 12.062001 12.863618 12.365173 39 H 8.191590 8.269768 9.571456 10.685892 10.631804 40 H 5.930588 6.197802 7.548595 8.540402 8.353439 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746684 3.990761 4.917888 4.969550 4.035286 45 H 3.457257 4.471178 5.688347 6.113844 5.417627 46 H 3.347391 3.694095 4.800134 5.516426 5.289820 47 H 4.007576 4.730944 5.656619 5.990074 5.435389 48 H 2.667833 3.178191 3.938663 4.280917 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375670 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434364 4.967804 4.926326 0.000000 35 H 2.796752 7.125200 4.719869 3.514824 0.000000 36 H 7.805900 8.862632 8.517837 5.285149 5.201969 37 H 9.093526 8.520159 9.255288 5.683811 6.805555 38 H 11.009785 9.279398 10.905268 7.065422 8.938878 39 H 9.467377 7.467559 9.521226 5.037028 8.088447 40 H 7.143319 6.520929 7.581666 2.782589 5.628283 41 H 3.371847 5.124659 4.129477 3.185818 4.516371 42 H 3.388286 7.772729 4.646747 6.937085 6.028557 43 H 2.134559 7.862654 3.941963 6.556737 4.534213 44 H 2.799884 5.165121 2.693955 3.631325 2.579791 45 H 4.099201 4.604725 3.798472 2.526324 3.094633 46 H 4.288385 7.320208 6.177607 2.623599 3.062939 47 H 4.441994 8.546112 6.759272 3.893391 2.514762 48 H 3.111572 7.776588 5.647228 3.725156 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304579 0.000000 38 H 4.709076 2.464151 0.000000 39 H 6.294504 4.960163 4.302347 0.000000 40 H 4.753806 4.298222 4.959740 2.479160 0.000000 41 H 8.257105 8.866447 10.171810 7.449258 5.535748 42 H 11.070756 12.231075 13.937653 11.671062 9.565492 43 H 9.656061 11.097408 13.092083 11.580985 9.260649 44 H 5.955604 7.009337 8.973189 8.261270 6.070290 45 H 4.829179 5.475001 7.277844 6.600942 4.538261 46 H 5.804330 6.860890 8.438126 6.353337 4.009237 47 H 5.388479 6.968732 8.867398 7.527551 5.133117 48 H 6.710690 8.105397 9.918132 8.070773 5.680652 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966869 4.506956 0.000000 45 H 4.552400 7.169271 6.066821 1.778052 0.000000 46 H 3.522585 6.479412 6.126617 4.755409 4.377781 47 H 4.895917 6.910533 6.020033 4.915175 4.848635 48 H 3.518312 5.183444 4.621817 4.442184 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907939540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000002924 -0.000001180 2 9 -0.000001052 -0.000001281 -0.000000271 3 9 0.000000969 0.000002881 0.000000922 4 8 0.000000468 0.000000908 0.000000283 5 7 -0.000002342 0.000000584 0.000001106 6 7 -0.000002032 0.000001508 0.000000985 7 7 -0.000002762 0.000002179 0.000001805 8 7 0.000000636 -0.000000897 -0.000000597 9 7 0.000001223 0.000001265 0.000000088 10 6 -0.000002526 0.000002254 0.000001554 11 6 -0.000002564 0.000001020 0.000001230 12 6 -0.000001081 -0.000000176 0.000000186 13 6 -0.000000204 -0.000000115 0.000000159 14 6 0.000000713 -0.000000932 -0.000000587 15 6 0.000001705 -0.000000936 -0.000000878 16 6 0.000000400 -0.000001647 -0.000000579 17 6 0.000000093 -0.000002611 -0.000001061 18 6 0.000000439 -0.000001416 -0.000000952 19 6 0.000001233 0.000000767 0.000000093 20 6 0.000000561 -0.000000893 -0.000000473 21 6 0.000000209 -0.000001392 -0.000000573 22 6 0.000000326 -0.000000805 -0.000000486 23 6 0.000000975 0.000000189 -0.000000129 24 6 0.000001256 0.000000770 -0.000000238 25 6 0.000001395 0.000000047 -0.000000307 26 6 0.000000082 0.000000374 0.000000034 27 6 0.000000466 0.000001420 0.000000553 28 6 0.000000546 0.000001841 0.000000501 29 6 0.000000110 0.000001169 0.000000439 30 6 -0.000000458 0.000000072 0.000000222 31 6 -0.000000455 -0.000000259 -0.000000103 32 1 -0.000002777 0.000002920 0.000001991 33 1 -0.000002618 0.000000922 0.000000992 34 1 0.000000470 0.000000539 0.000000042 35 1 0.000000112 -0.000001748 -0.000000752 36 1 0.000000039 -0.000003285 -0.000001340 37 1 -0.000000257 -0.000002204 -0.000000834 38 1 0.000000057 -0.000001238 -0.000000505 39 1 0.000001852 0.000001530 0.000000132 40 1 0.000001518 0.000000548 -0.000000187 41 1 0.000000832 0.000002028 0.000000608 42 1 0.000000126 0.000001476 0.000000579 43 1 -0.000000845 -0.000000468 0.000000047 44 1 -0.000001895 -0.000000937 0.000000150 45 1 -0.000001521 -0.000000584 0.000000156 46 1 0.000002285 -0.000000183 -0.000000698 47 1 0.000002309 -0.000001627 -0.000001304 48 1 0.000001951 -0.000000652 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001241 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 0.000000066 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= -3.32D-11 DEPred=-3.97D-12 R= 8.36D+00 Trust test= 8.36D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.84024117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00001 0.00001 2.13713 A41 2.15794 -0.00000 0.00000 -0.00001 -0.00001 2.15793 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08659 0.00000 0.00000 -0.00000 -0.00000 2.08659 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12092 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00001 0.00001 -3.11264 D5 1.23791 -0.00000 0.00000 0.00002 0.00002 1.23792 D6 -0.88183 0.00000 0.00000 0.00002 0.00002 -0.88181 D7 -2.98005 0.00000 0.00000 0.00002 0.00002 -2.98003 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00001 -0.00001 3.08477 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D11 -3.14024 0.00000 0.00000 0.00001 0.00001 -3.14024 D12 -3.07927 -0.00000 0.00000 0.00001 0.00001 -3.07926 D13 0.07108 0.00000 0.00000 0.00002 0.00002 0.07111 D14 -1.57166 0.00000 0.00000 0.00004 0.00004 -1.57162 D15 2.57334 0.00000 0.00000 0.00004 0.00004 2.57339 D16 0.52073 0.00000 0.00000 0.00005 0.00005 0.52078 D17 1.49332 0.00000 0.00000 0.00003 0.00003 1.49335 D18 -0.64486 0.00000 0.00000 0.00003 0.00003 -0.64483 D19 -2.69747 0.00000 0.00000 0.00003 0.00003 -2.69744 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D25 3.13741 -0.00000 0.00000 -0.00001 -0.00001 3.13740 D26 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12763 -0.00000 0.00000 -0.00001 -0.00001 -3.12764 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14123 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 0.00000 0.00000 0.00000 -3.11656 D88 0.01583 0.00000 0.00000 0.00000 0.00000 0.01583 D89 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D93 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 0.00000 0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D104 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01949 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.879951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947811 6.665225 2 9 0 -2.011075 10.803301 2.889624 3 9 0 2.350932 9.528675 -0.056990 4 8 0 1.107019 8.410700 4.442778 5 7 0 1.133987 11.171130 5.057325 6 7 0 2.182999 10.901966 5.860173 7 7 0 2.700870 12.556653 4.412164 8 7 0 -0.483139 7.355952 6.490739 9 7 0 3.712758 4.224480 12.038976 10 6 0 3.095346 11.756942 5.438380 11 6 0 1.461317 12.153728 4.199012 12 6 0 -0.086777 10.393092 5.138064 13 6 0 -0.044949 9.172881 4.182945 14 6 0 -1.330280 8.308143 4.366303 15 6 0 -1.303730 7.079563 3.447141 16 6 0 -1.463343 7.861019 5.798931 17 6 0 -2.194674 7.256123 8.036024 18 6 0 -0.876023 7.013152 7.769757 19 6 0 2.938082 4.697833 11.320207 20 6 0 0.107442 6.424291 8.696808 21 6 0 -0.143010 6.371726 10.074294 22 6 0 0.779592 5.803421 10.938321 23 6 0 1.975739 5.285395 10.427484 24 6 0 2.242366 5.339973 9.055138 25 6 0 1.310122 5.907367 8.199177 26 6 0 0.061348 9.664372 2.744316 27 6 0 1.175573 9.352823 1.966137 28 6 0 1.266266 9.841961 0.672081 29 6 0 0.287222 10.640519 0.103489 30 6 0 -0.829284 10.957358 0.870829 31 6 0 -0.919817 10.467444 2.162864 32 1 0 4.075966 11.809879 5.889584 33 1 0 0.773172 12.537920 3.458385 34 1 0 0.973108 7.974688 5.303979 35 1 0 -2.195466 8.928510 4.118932 36 1 0 -2.751175 7.051703 8.938611 37 1 0 -1.057096 6.792223 10.479411 38 1 0 0.584373 5.765864 12.003949 39 1 0 3.171321 4.937213 8.667598 40 1 0 1.505742 5.947113 7.133912 41 1 0 1.965751 8.735899 2.374024 42 1 0 0.400665 11.001995 -0.911394 43 1 0 -1.628448 11.578212 0.483467 44 1 0 -0.935173 11.038175 4.903935 45 1 0 -0.171136 10.053136 6.171771 46 1 0 -0.415883 6.478996 3.655727 47 1 0 -2.191669 6.465498 3.611388 48 1 0 -1.283267 7.386188 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660343 4.226031 4.800531 0.000000 5 N 5.455331 3.837401 5.507707 2.828139 0.000000 6 N 5.988047 5.140443 6.076755 3.061560 1.348125 7 N 7.641820 5.253075 5.409662 4.441871 2.188842 8 N 2.555500 5.214100 7.458247 2.799150 4.384673 9 N 9.343793 12.639374 13.277856 9.056299 10.180837 10 C 7.260749 5.786287 5.976488 4.017711 2.082139 11 C 6.583825 3.949134 5.078963 3.767653 1.345119 12 C 4.072397 2.987754 5.803295 2.416288 1.449872 13 C 4.022148 2.862971 4.883020 1.405511 2.479401 14 C 2.842663 2.978234 5.882733 2.440654 3.840159 15 C 3.723329 3.831108 5.624379 2.928298 5.027533 16 C 1.734083 4.173859 7.184816 2.957712 4.272346 17 C 1.716941 6.253128 9.556354 5.014543 5.939689 18 C 2.539519 6.282457 8.831708 4.117570 5.355951 19 C 8.188668 11.525868 12.374263 8.027279 9.185969 20 C 3.984497 7.575436 9.555073 4.800182 6.068946 21 C 4.696625 8.645693 10.900871 6.118330 7.059389 22 C 6.071651 9.877659 11.715097 7.006940 7.970195 23 C 6.755328 10.156835 11.316819 6.807269 8.011806 24 C 6.293536 9.271099 10.029351 5.656169 7.156354 25 C 4.977571 7.949332 9.075321 4.518680 6.132655 26 C 5.240891 2.369222 3.620487 2.355821 2.961568 27 C 6.417436 3.620973 2.346367 2.650669 3.586561 28 C 7.575782 4.072179 1.343947 4.036337 4.584164 29 C 7.801997 3.615414 2.349649 4.947078 5.053618 30 C 6.869152 2.344334 3.607736 4.795159 4.628918 31 C 5.549279 1.353449 4.062861 3.679166 3.618175 32 H 8.066262 6.860396 6.598589 4.739443 3.123443 33 H 6.731425 3.329328 4.889044 4.256104 2.134224 34 H 4.164956 4.768177 5.749196 0.974528 3.209978 35 H 2.834524 2.249453 6.202279 3.358483 4.122522 36 H 2.452790 7.156289 10.634271 6.078244 6.865023 37 H 4.417689 8.637343 11.406953 6.613910 7.305799 38 H 6.771034 10.732336 12.757184 8.027430 8.818989 39 H 7.120632 9.728988 9.893078 5.845987 7.486423 40 H 4.918571 7.346057 8.077809 3.670211 5.633895 41 H 6.582425 4.511668 2.585863 2.263386 3.717834 42 H 8.834455 4.505964 2.589251 5.990066 6.015977 43 H 7.292121 2.556655 4.508676 5.761254 5.358819 44 H 4.094469 2.295687 6.139043 3.359589 2.079094 45 H 3.531365 3.836745 6.740427 2.705678 2.048230 46 H 4.207425 4.672384 5.544374 2.582666 5.136410 47 H 3.481115 4.401147 6.593579 3.918720 5.940850 48 H 4.619304 3.528047 4.881535 3.307606 5.218791 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481085 6.442490 0.000000 9 N 9.225323 11.340956 7.628538 0.000000 10 C 1.319571 1.359510 5.769031 10.034293 0.000000 11 C 2.201634 1.320710 5.661412 11.375720 2.088905 12 C 2.435628 3.602625 3.348291 10.005540 3.475080 13 C 3.281247 4.363711 2.969706 10.016199 4.256164 14 C 4.615485 5.856800 2.477407 10.048803 5.712243 15 C 5.708833 6.853219 3.164372 10.350666 6.722706 16 C 4.748360 6.427501 1.301726 8.885640 6.007483 17 C 6.098403 8.074300 2.308077 7.753208 7.415485 18 C 5.303489 7.402567 1.381215 6.860017 6.611401 19 C 8.298999 10.466058 6.487997 1.157935 9.189757 20 C 5.692452 7.917696 2.466478 5.385866 6.926910 21 C 6.610008 8.854416 3.731789 4.830898 7.808918 22 C 7.331596 9.585832 4.877072 3.508269 8.429500 23 C 7.242179 9.464728 5.082445 2.596089 8.247763 24 C 6.414600 8.593480 4.250728 3.508514 7.415254 25 C 5.583804 7.777445 2.869311 4.832062 6.710182 26 C 3.967569 4.256064 4.434068 11.371716 4.565300 27 C 4.310251 4.309768 5.216402 11.584442 4.639158 28 C 5.374040 4.838993 6.564864 12.913083 5.452548 29 C 6.066443 5.297352 7.223490 13.976970 6.131314 30 C 5.828420 5.249837 6.683812 13.809030 6.074914 31 C 4.846274 4.746948 5.348138 12.568728 5.339788 32 H 2.099642 2.152053 6.401898 9.771654 1.080743 33 H 3.229945 2.150829 6.134026 12.303698 3.150047 34 H 3.215920 4.977438 1.977850 8.181071 4.339055 35 H 5.108563 6.101108 3.321216 10.943587 6.142773 36 H 6.974767 8.973182 3.350915 7.706353 8.280863 37 H 6.980370 9.174010 4.068995 5.637113 8.203853 38 H 8.165852 10.403344 5.836389 3.487676 9.236054 39 H 6.666085 8.739903 4.893270 3.488170 7.546014 40 H 5.160587 7.247224 2.520743 5.647835 6.257457 41 H 4.110022 4.392331 4.984843 10.808155 4.448928 42 H 7.002916 6.004013 8.298573 14.987219 6.939083 43 H 6.625210 5.927478 7.431455 14.701552 6.848162 44 H 3.264345 3.970948 4.034978 10.905893 4.128842 45 H 2.521816 4.196693 2.733842 9.136846 3.756423 46 H 5.583587 6.871991 2.968311 9.612875 6.585081 47 H 6.623972 7.853684 3.464484 10.531318 7.699987 48 H 6.029565 6.830814 4.169380 11.308689 6.893024 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754948 2.547337 1.559958 0.000000 15 C 5.827345 3.914035 2.551063 1.534592 0.000000 16 C 5.435138 2.956869 2.518776 1.506668 2.483358 17 C 7.216333 4.762560 4.810560 3.914176 4.677905 18 C 6.681235 4.355768 4.268528 3.669720 4.344232 19 C 10.415500 8.933345 8.936724 8.922445 9.254770 20 C 7.408752 5.334207 5.287052 4.936518 5.475380 21 C 8.397878 6.367175 6.524115 6.143328 6.765166 22 C 9.284904 7.447058 7.593960 7.342794 7.879502 23 C 9.286145 7.636787 7.628236 7.536888 7.918279 24 C 8.403527 6.804586 6.607666 6.599924 6.859344 25 C 7.418976 5.607448 5.350693 5.237020 5.548704 26 C 3.205143 2.506592 1.523981 2.531172 3.006434 27 C 3.593390 3.568866 2.536985 3.623735 3.675327 28 C 4.221558 4.698880 3.806983 4.768849 4.683661 29 C 4.521239 5.054506 4.348133 5.121315 5.137270 30 C 4.213663 4.367952 3.843131 4.414485 4.679720 31 C 3.557984 3.090517 2.553824 3.112267 3.643418 32 H 3.132517 4.460998 5.181536 6.618916 7.568524 33 H 1.081515 2.856767 3.538050 4.810388 5.840147 34 H 4.350135 2.645669 1.931016 2.509188 3.071334 35 H 4.876526 2.762282 2.165304 1.092975 2.159885 36 H 8.138768 5.719096 5.868510 4.950109 5.679095 37 H 8.633167 6.514428 6.807162 6.304184 7.042459 38 H 10.123778 8.306748 8.554058 8.274220 8.860570 39 H 8.658549 7.269074 6.956823 7.080164 7.202008 40 H 6.865689 5.127013 4.638796 4.612716 4.771568 41 H 3.907249 3.820874 2.739720 3.875045 3.818971 42 H 5.344878 6.099533 5.431070 6.173094 6.106330 43 H 4.866532 5.044455 4.688200 5.085142 5.396911 44 H 2.735789 1.091203 2.188983 2.810379 4.234229 45 H 3.311973 1.091439 2.178578 2.765562 4.189095 46 H 6.001802 4.198307 2.769941 2.164907 1.091999 47 H 6.785689 4.710340 3.502144 2.169615 1.092011 48 H 5.788121 4.239778 2.812167 2.173160 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608774 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227931 0.000000 21 C 4.715931 3.024240 2.501925 3.721202 1.401056 22 C 5.973090 4.402265 3.774164 2.455044 2.421084 23 C 6.315428 5.195690 4.263942 1.438154 2.789777 24 C 5.539931 4.939387 3.765113 2.454975 2.421166 25 C 4.155725 3.758904 2.487246 3.722103 1.400459 26 C 3.861015 6.236303 5.758706 10.319303 6.777345 27 C 4.886683 7.252464 6.585219 10.595942 7.417488 28 C 6.136732 8.537699 7.935273 11.943182 8.798839 29 C 6.574812 8.974355 8.560525 12.967549 9.573611 30 C 5.854531 8.179453 7.946959 12.750067 9.092420 31 C 4.506646 6.814092 6.585689 11.490375 7.752082 32 H 6.803356 8.041444 7.146036 9.020401 7.254946 33 H 5.688018 7.593435 7.199363 11.312031 8.078411 34 H 2.488813 4.244437 3.228606 7.126984 3.829412 35 H 2.120835 4.259165 4.328747 9.803587 5.703635 36 H 3.488710 1.079882 2.209955 6.601541 2.936632 37 H 4.818118 2.734855 2.724670 4.588557 2.160833 38 H 6.861856 5.068373 4.649394 2.673601 3.405609 39 H 6.185305 5.879637 4.636446 2.673581 3.405819 40 H 3.776331 4.027455 2.685804 4.597539 2.150717 41 H 4.924844 7.180328 6.336992 9.863345 6.983870 42 H 7.639942 10.041096 9.638629 13.992605 10.647013 43 H 6.488369 8.720216 8.631103 13.624527 9.850644 44 H 3.342798 5.069540 4.941381 9.816852 6.063073 45 H 2.571806 3.923446 3.505985 8.053130 4.429665 46 H 2.756897 4.791139 4.174001 8.553705 5.068466 47 H 2.695048 4.494719 4.395780 9.426817 5.581138 48 H 3.437681 5.711742 5.399111 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038150 9.086503 9.048282 7.955108 6.740181 27 C 8.738868 9.656871 9.422241 8.215531 7.123206 28 C 10.120780 11.042750 10.790436 9.565370 8.493534 29 C 10.854706 11.875754 11.752162 10.585386 9.433410 30 C 10.305473 11.423920 11.461631 10.391004 9.153369 31 C 8.942542 10.082150 10.175550 9.153895 7.886952 32 H 8.055127 8.510779 8.220242 7.432530 6.915472 33 H 9.090192 10.064937 10.129838 9.235400 8.168700 34 H 5.154718 6.041330 5.872638 4.756462 3.573454 35 H 6.798240 8.069773 8.394586 7.545733 6.169673 36 H 2.924837 4.245393 5.261207 5.280061 4.283737 37 H 1.084662 2.135826 3.386933 3.876085 3.403845 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150506 40 H 3.397724 3.875755 3.392106 2.145307 1.083807 41 H 8.326484 9.129818 8.761523 7.499740 6.508675 42 H 11.933998 12.945444 12.795723 11.609570 10.477827 43 H 11.013536 12.184040 12.307444 11.285936 10.016280 44 H 7.009699 8.170489 8.489846 7.732965 6.498089 45 H 5.365003 6.456312 6.741774 6.029320 4.846844 46 H 6.425260 7.410920 7.280194 6.125136 4.893750 47 H 6.780483 7.934147 8.075834 7.110688 5.798436 48 H 7.825598 8.926429 8.915803 7.805236 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532908 5.462861 6.244154 7.014334 7.069383 33 H 3.045302 3.540279 3.908303 3.884791 3.429503 34 H 3.199720 3.616826 5.002711 5.884062 5.638950 35 H 2.743041 4.022247 4.969785 5.021802 4.066061 36 H 7.287360 8.326458 9.605253 10.008538 9.167165 37 H 8.326576 9.166097 10.530082 11.147930 10.474976 38 H 10.060454 10.675835 12.061955 12.863573 12.365129 39 H 8.191657 8.269837 9.571524 10.685958 10.631867 40 H 5.930670 6.197884 7.548671 8.540474 8.353509 41 H 2.150798 1.082289 2.146919 3.405932 3.873848 42 H 3.907504 3.405941 2.145306 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746696 3.990779 4.917911 4.969573 4.035305 45 H 3.457259 4.471177 5.688348 6.113849 5.417635 46 H 3.347394 3.694095 4.800136 5.516433 5.289829 47 H 4.007580 4.730943 5.656619 5.990080 5.435400 48 H 2.667842 3.178190 3.938664 4.280925 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375612 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434366 4.967832 4.926385 0.000000 35 H 2.796748 7.125192 4.719849 3.514822 0.000000 36 H 7.805889 8.862655 8.517774 5.285143 5.201973 37 H 9.093462 8.520077 9.255146 5.683754 6.805535 38 H 11.009741 9.279375 10.905184 7.065382 8.938866 39 H 9.467441 7.467883 9.521437 5.037096 8.088462 40 H 7.143392 6.521229 7.581879 2.782699 5.628301 41 H 3.371846 5.124600 4.129583 3.185815 4.516363 42 H 3.388286 7.772633 4.646805 6.937084 6.028550 43 H 2.134558 7.862577 3.941948 6.556737 4.534207 44 H 2.799899 5.165129 2.693936 3.631325 2.579778 45 H 4.099209 4.604742 3.798464 2.526322 3.094649 46 H 4.288393 7.320188 6.177650 2.623571 3.062939 47 H 4.442005 8.546101 6.759290 3.893371 2.514765 48 H 3.111588 7.776557 5.647270 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304626 0.000000 38 H 4.709093 2.464152 0.000000 39 H 6.294479 4.960165 4.302348 0.000000 40 H 4.753778 4.298223 4.959741 2.479162 0.000000 41 H 8.257101 8.866385 10.171763 7.449328 5.535834 42 H 11.070750 12.231014 13.937607 11.671127 9.565562 43 H 9.656048 11.097344 13.092038 11.581047 9.260715 44 H 5.955538 7.009202 8.973098 8.261367 6.070402 45 H 4.829141 5.474874 7.277760 6.601048 4.538398 46 H 5.804347 6.860899 8.438120 6.353265 4.009153 47 H 5.388505 6.968770 8.867411 7.527455 5.133006 48 H 6.710707 8.105402 9.918126 8.070724 5.680600 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528826 0.000000 44 H 4.485118 5.966893 4.506973 0.000000 45 H 4.552393 7.169276 6.066829 1.778051 0.000000 46 H 3.522579 6.479419 6.126627 4.755397 4.377769 47 H 4.895910 6.910540 6.020046 4.915164 4.848636 48 H 3.518304 5.183452 4.621834 4.442189 4.752211 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902603141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000033 0.000022 -0.000030 Rot= 1.000000 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2263 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2949 2745. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000002894 -0.000001260 2 9 -0.000000815 -0.000001430 -0.000000268 3 9 0.000001200 0.000002819 0.000000811 4 8 0.000000143 0.000000738 -0.000000015 5 7 -0.000000912 0.000000568 0.000000572 6 7 -0.000002435 0.000001395 0.000001061 7 7 -0.000002612 0.000002227 0.000001454 8 7 0.000000390 -0.000000849 -0.000000450 9 7 0.000001348 0.000001283 0.000000220 10 6 -0.000003036 0.000002110 0.000001901 11 6 -0.000002525 0.000001609 0.000001409 12 6 -0.000002249 -0.000000395 0.000000588 13 6 0.000000236 0.000000441 -0.000000599 14 6 -0.000000191 -0.000001843 -0.000000753 15 6 0.000002380 -0.000000582 -0.000000806 16 6 0.000000996 -0.000001339 -0.000001051 17 6 0.000000297 -0.000002639 -0.000001250 18 6 0.000000521 -0.000001602 -0.000000419 19 6 0.000001278 0.000000602 0.000000175 20 6 0.000000923 -0.000001040 -0.000000760 21 6 0.000000221 -0.000001381 -0.000000862 22 6 0.000000622 -0.000001058 -0.000000341 23 6 0.000000734 0.000000408 -0.000000555 24 6 0.000001805 0.000000508 0.000000468 25 6 0.000000370 0.000000569 -0.000000184 26 6 -0.000000310 0.000000344 0.000000690 27 6 0.000000489 0.000001668 0.000000219 28 6 0.000000439 0.000001770 0.000000981 29 6 -0.000000013 0.000001079 0.000000524 30 6 -0.000000454 0.000000142 -0.000000071 31 6 -0.000000470 -0.000000356 0.000000564 32 1 -0.000002870 0.000002973 0.000001885 33 1 -0.000002710 0.000000538 0.000000952 34 1 0.000000595 0.000000540 0.000000277 35 1 0.000000129 -0.000001682 -0.000000764 36 1 -0.000000009 -0.000003194 -0.000001411 37 1 -0.000000294 -0.000002322 -0.000000925 38 1 0.000000115 -0.000001300 -0.000000619 39 1 0.000001706 0.000001641 0.000000180 40 1 0.000001484 0.000000615 -0.000000200 41 1 0.000000961 0.000001948 0.000000510 42 1 0.000000062 0.000001511 0.000000556 43 1 -0.000000708 -0.000000479 -0.000000040 44 1 -0.000001666 -0.000000725 0.000000030 45 1 -0.000001293 -0.000000551 0.000000200 46 1 0.000002117 -0.000000264 -0.000000728 47 1 0.000002117 -0.000001639 -0.000001257 48 1 0.000001872 -0.000000479 -0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000796 RMS 0.000000149 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= -7.28D-12 DEPred=-5.88D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.56505574D-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: 0.43119 0.56881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.217759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947798 6.665222 2 9 0 -2.011080 10.803307 2.889625 3 9 0 2.350917 9.528667 -0.056999 4 8 0 1.107007 8.410693 4.442769 5 7 0 1.134007 11.171111 5.057324 6 7 0 2.182995 10.901948 5.860202 7 7 0 2.700922 12.556603 4.412176 8 7 0 -0.483142 7.355964 6.490742 9 7 0 3.712777 4.224518 12.038979 10 6 0 3.095362 11.756905 5.438416 11 6 0 1.461368 12.153691 4.199002 12 6 0 -0.086773 10.393095 5.138056 13 6 0 -0.044957 9.172882 4.182940 14 6 0 -1.330292 8.308151 4.366305 15 6 0 -1.303755 7.079573 3.447139 16 6 0 -1.463348 7.861024 5.798933 17 6 0 -2.194680 7.256111 8.036020 18 6 0 -0.876026 7.013153 7.769757 19 6 0 2.938097 4.697862 11.320209 20 6 0 0.107443 6.424298 8.696808 21 6 0 -0.143035 6.371675 10.074287 22 6 0 0.779571 5.803377 10.938315 23 6 0 1.975750 5.285416 10.427485 24 6 0 2.242402 5.340051 9.055146 25 6 0 1.310153 5.907438 8.199186 26 6 0 0.061339 9.664371 2.744311 27 6 0 1.175561 9.352818 1.966130 28 6 0 1.266253 9.841956 0.672075 29 6 0 0.287209 10.640517 0.103485 30 6 0 -0.829293 10.957360 0.870826 31 6 0 -0.919825 10.467447 2.162862 32 1 0 4.075973 11.809839 5.889642 33 1 0 0.773245 12.537875 3.458351 34 1 0 0.973101 7.974691 5.303975 35 1 0 -2.195476 8.928523 4.118941 36 1 0 -2.751183 7.051685 8.938605 37 1 0 -1.057147 6.792118 10.479400 38 1 0 0.584331 5.765774 12.003937 39 1 0 3.171381 4.937342 8.667612 40 1 0 1.505795 5.947228 7.133926 41 1 0 1.965739 8.735891 2.374014 42 1 0 0.400651 11.001993 -0.911399 43 1 0 -1.628455 11.578216 0.483465 44 1 0 -0.935156 11.038192 4.903920 45 1 0 -0.171142 10.053144 6.171764 46 1 0 -0.415913 6.478998 3.655719 47 1 0 -2.191699 6.465516 3.611388 48 1 0 -1.283295 7.386203 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828590 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660344 4.226029 4.800530 0.000000 5 N 5.455348 3.837417 5.507703 2.828129 0.000000 6 N 5.988045 5.140460 6.076789 3.061571 1.348124 7 N 7.641839 5.253111 5.409660 4.441854 2.188842 8 N 2.555499 5.214097 7.458247 2.799147 4.384655 9 N 9.343796 12.639370 13.277852 9.056297 10.180802 10 C 7.260752 5.786315 5.976523 4.017711 2.082139 11 C 6.583852 3.949165 5.078936 3.767629 1.345119 12 C 4.072418 2.987754 5.803289 2.416289 1.449873 13 C 4.022155 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723316 3.831099 5.624382 2.928298 5.027530 16 C 1.734084 4.173860 7.184816 2.957708 4.272342 17 C 1.716941 6.253134 9.556355 5.014544 5.939698 18 C 2.539520 6.282459 8.831709 4.117571 5.355944 19 C 8.188671 11.525864 12.374260 8.027278 9.185936 20 C 3.984498 7.575436 9.555073 4.800182 6.068930 21 C 4.696625 8.645711 10.900888 6.118350 7.059415 22 C 6.071652 9.877674 11.715112 7.006956 7.970210 23 C 6.755330 10.156833 11.316816 6.807268 8.011777 24 C 6.293540 9.271080 10.029331 5.656147 7.156283 25 C 4.977574 7.949312 9.075301 4.518653 6.132583 26 C 5.240896 2.369222 3.620487 2.355820 2.961573 27 C 6.417439 3.620973 2.346366 2.650668 3.586558 28 C 7.575785 4.072179 1.343947 4.036336 4.584164 29 C 7.802001 3.615414 2.349650 4.947077 5.053625 30 C 6.869159 2.344334 3.607736 4.795158 4.628931 31 C 5.549286 1.353449 4.062862 3.679165 3.618187 32 H 8.066257 6.860425 6.598644 4.739451 3.123442 33 H 6.731464 3.329361 4.888974 4.256066 2.134223 34 H 4.164958 4.768175 5.749197 0.974529 3.209958 35 H 2.834522 2.249451 6.202285 3.358483 4.122526 36 H 2.452788 7.156296 10.634273 6.078246 6.865035 37 H 4.417686 8.637378 11.406986 6.613945 7.305864 38 H 6.771033 10.732360 12.757208 8.027456 8.819027 39 H 7.120636 9.728956 9.893041 5.845948 7.486318 40 H 4.918576 7.346019 8.077769 3.670153 5.633779 41 H 6.582428 4.511668 2.585862 2.263386 3.717826 42 H 8.834459 4.505964 2.589252 5.990065 6.015984 43 H 7.292130 2.556656 4.508675 5.761253 5.358835 44 H 4.094510 2.295684 6.139027 3.359589 2.079094 45 H 3.531380 3.836738 6.740427 2.705686 2.048228 46 H 4.207411 4.672377 5.544376 2.582669 5.136407 47 H 3.481095 4.401136 6.593582 3.918721 5.940849 48 H 4.619292 3.528032 4.881538 3.307605 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481057 6.442464 0.000000 9 N 9.225270 11.340883 7.628540 0.000000 10 C 1.319571 1.359510 5.769000 10.034217 0.000000 11 C 2.201634 1.320710 5.661393 11.375670 2.088905 12 C 2.435627 3.602626 3.348288 10.005532 3.475080 13 C 3.281257 4.363711 2.969705 10.016198 4.256172 14 C 4.615485 5.856803 2.477409 10.048808 5.712246 15 C 5.708840 6.853217 3.164383 10.350684 6.722712 16 C 4.748346 6.427495 1.301726 8.885642 6.007470 17 C 6.098390 8.074304 2.308077 7.753211 7.415473 18 C 5.303464 7.402549 1.381215 6.860018 6.611373 19 C 8.298948 10.465991 6.487999 1.157935 9.189685 20 C 5.692416 7.917662 2.466479 5.385868 6.926867 21 C 6.610016 8.854430 3.731795 4.830898 7.808920 22 C 7.331593 9.585830 4.877076 3.508269 8.429488 23 C 7.242131 9.464670 5.082446 2.596090 8.247697 24 C 6.414507 8.593372 4.250725 3.508515 7.415140 25 C 5.583711 7.777344 2.869305 4.832063 6.710074 26 C 3.967593 4.256076 4.434067 11.371713 4.565326 27 C 4.310281 4.309769 5.216401 11.584439 4.639185 28 C 5.374073 4.839002 6.564863 12.913079 5.452585 29 C 6.066477 5.297378 7.223489 13.976967 6.131357 30 C 5.828449 5.249872 6.683811 13.809026 6.074954 31 C 4.846298 4.746978 5.348136 12.568725 5.339821 32 H 2.099642 2.152052 6.401863 9.771558 1.080743 33 H 3.229944 2.150831 6.134012 12.303655 3.150048 34 H 3.215908 4.977408 1.977848 8.181070 4.339033 35 H 5.108562 6.101120 3.321216 10.943588 6.142779 36 H 6.974755 8.973190 3.350915 7.706359 8.280852 37 H 6.980417 9.174071 4.069005 5.637112 8.203900 38 H 8.165873 10.403372 5.836395 3.487675 9.236070 39 H 6.665957 8.739749 4.893264 3.488172 7.545855 40 H 5.160449 7.247075 2.520732 5.647836 6.257302 41 H 4.110049 4.392316 4.984843 10.808153 4.448947 42 H 7.002952 6.004041 8.298573 14.987216 6.939129 43 H 6.625239 5.927522 7.431456 14.701549 6.848205 44 H 3.264339 3.970950 4.034988 10.905894 4.128839 45 H 2.521805 4.196690 2.733838 9.136844 3.756414 46 H 5.583597 6.871985 2.968324 9.612898 6.585087 47 H 6.623976 7.853684 3.464499 10.531344 7.699991 48 H 6.029576 6.830815 4.169388 11.308707 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956873 2.518776 1.506668 2.483358 17 C 7.216348 4.762577 4.810566 3.914175 4.677899 18 C 6.681230 4.355775 4.268531 3.669722 4.344237 19 C 10.415455 8.933338 8.936723 8.922450 9.254787 20 C 7.408733 5.334209 5.287054 4.936521 5.475389 21 C 8.397905 6.367210 6.524136 6.143336 6.765167 22 C 9.284916 7.447084 7.593977 7.342801 7.879508 23 C 9.286107 7.636782 7.628236 7.536892 7.918294 24 C 8.403442 6.804551 6.607646 6.599924 6.859367 25 C 7.418896 5.607409 5.350670 5.237017 5.548727 26 C 3.205140 2.506589 1.523980 2.531172 3.006431 27 C 3.593368 3.568863 2.536984 3.623737 3.675328 28 C 4.221541 4.698875 3.806982 4.768851 4.683661 29 C 4.521239 5.054502 4.348131 5.121316 5.137267 30 C 4.213679 4.367949 3.843130 4.414485 4.679715 31 C 3.558000 3.090515 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181548 6.618918 7.568534 33 H 1.081515 2.856767 3.538031 4.810386 5.840129 34 H 4.350105 2.645665 1.931016 2.509191 3.071344 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138789 5.719115 5.868516 4.950108 5.679087 37 H 8.633237 6.514493 6.807200 6.304197 7.042453 38 H 10.123817 8.306792 8.554085 8.274230 8.860571 39 H 8.658425 7.269015 6.956788 7.080159 7.202037 40 H 6.865562 5.126939 4.638749 4.612708 4.771601 41 H 3.907214 3.820871 2.739721 3.875049 3.818976 42 H 5.344879 6.099528 5.431069 6.173095 6.106327 43 H 4.866558 5.044453 4.688200 5.085142 5.396904 44 H 2.735795 1.091203 2.188984 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001790 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421166 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236306 5.758707 10.319301 6.777346 27 C 4.886682 7.252467 6.585220 10.595940 7.417488 28 C 6.136732 8.537701 7.935274 11.943179 8.798839 29 C 6.574812 8.974358 8.560527 12.967546 9.573611 30 C 5.854532 8.179458 7.946961 12.750064 9.092421 31 C 4.506646 6.814097 6.585691 11.490373 7.752082 32 H 6.803340 8.041422 7.146000 9.020312 7.254892 33 H 5.688022 7.593462 7.199365 11.311993 8.078400 34 H 2.488812 4.244439 3.228607 7.126983 3.829412 35 H 2.120834 4.259163 4.328747 9.803587 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685805 4.597539 2.150717 41 H 4.924844 7.180330 6.336994 9.863344 6.983870 42 H 7.639942 10.041100 9.638631 13.992602 10.647014 43 H 6.488372 8.720223 8.631106 13.624525 9.850645 44 H 3.342818 5.069575 4.941403 9.816855 6.063088 45 H 2.571807 3.923462 3.505993 8.053129 4.429670 46 H 2.756897 4.791133 4.174007 8.553726 5.068478 47 H 2.695050 4.494711 4.395787 9.426841 5.581152 48 H 3.437680 5.711736 5.399114 10.229169 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038169 9.086519 9.048280 7.955088 6.740159 27 C 8.738886 9.656886 9.422239 8.215510 7.123184 28 C 10.120798 11.042765 10.790434 9.565349 8.493513 29 C 10.854724 11.875769 11.752160 10.585366 9.433389 30 C 10.305492 11.423936 11.461629 10.390985 9.153349 31 C 8.942561 10.082165 10.175548 9.153876 7.886931 32 H 8.055117 8.510754 8.220161 7.432399 6.915351 33 H 9.090226 10.064957 10.129808 9.235324 8.168628 34 H 5.154735 6.041344 5.872636 4.756442 3.573427 35 H 6.798245 8.069777 8.394586 7.545729 6.169667 36 H 2.924829 4.245390 5.261213 5.280072 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326503 9.129834 8.761522 7.499720 6.508653 42 H 11.934016 12.945459 12.795721 11.609550 10.477807 43 H 11.013556 12.184056 12.307443 11.285918 10.016261 44 H 7.009747 8.170527 8.489852 7.732941 6.498064 45 H 5.365044 6.456344 6.741775 6.029289 4.846808 46 H 6.425263 7.410927 7.280213 6.125166 4.893779 47 H 6.780480 7.934150 8.075856 7.110727 5.798475 48 H 7.825600 8.926435 8.915817 7.805256 6.523440 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244205 7.014390 7.069432 33 H 3.045273 3.540221 3.908244 3.884755 3.429495 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021807 4.066065 36 H 7.287364 8.326460 9.605255 10.008541 9.167170 37 H 8.326611 9.166130 10.530116 11.147964 10.475011 38 H 10.060479 10.675861 12.061980 12.863598 12.365154 39 H 8.191621 8.269800 9.571487 10.685922 10.631833 40 H 5.930626 6.197840 7.548630 8.540435 8.353471 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347393 3.694096 4.800136 5.516430 5.289824 47 H 4.007577 4.730944 5.656619 5.990076 5.435393 48 H 2.667836 3.178191 3.938664 4.280920 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967814 4.926349 0.000000 35 H 2.796751 7.125197 4.719863 3.514823 0.000000 36 H 7.805894 8.862633 8.517808 5.285146 5.201970 37 H 9.093498 8.520113 9.255225 5.683785 6.805546 38 H 11.009766 9.279379 10.905231 7.065404 8.938874 39 H 9.467407 7.467705 9.521321 5.037060 8.088454 40 H 7.143352 6.521063 7.581762 2.782641 5.628291 41 H 3.371846 5.124635 4.129516 3.185816 4.516369 42 H 3.388286 7.772694 4.646770 6.937084 6.028555 43 H 2.134558 7.862627 3.941960 6.556737 4.534211 44 H 2.799889 5.165124 2.693947 3.631326 2.579787 45 H 4.099203 4.604732 3.798469 2.526325 3.094639 46 H 4.288388 7.320199 6.177624 2.623587 3.062939 47 H 4.441997 8.546107 6.759279 3.893382 2.514763 48 H 3.111578 7.776576 5.647244 3.725147 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304600 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866418 10.171788 7.449290 5.535788 42 H 11.070753 12.231048 13.937633 11.671092 9.565524 43 H 9.656054 11.097380 13.092065 11.581014 9.260679 44 H 5.955576 7.009281 8.973153 8.261320 6.070345 45 H 4.829159 5.474945 7.277809 6.600996 4.538328 46 H 5.804338 6.860893 8.438122 6.353302 4.009197 47 H 5.388494 6.968750 8.867404 7.527506 5.133065 48 H 6.710699 8.105400 9.918129 8.070749 5.680627 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522584 6.479416 6.126621 4.755405 4.377776 47 H 4.895915 6.910536 6.020037 4.915172 4.848635 48 H 3.518309 5.183447 4.621823 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905761467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000020 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1444 956. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000002902 -0.000001250 2 9 -0.000000963 -0.000001334 -0.000000267 3 9 0.000001044 0.000002859 0.000000883 4 8 0.000000370 0.000000832 0.000000243 5 7 -0.000001764 0.000000873 0.000000741 6 7 -0.000002089 0.000001285 0.000001130 7 7 -0.000003067 0.000002243 0.000001570 8 7 0.000000554 -0.000000957 -0.000000430 9 7 0.000001319 0.000001221 0.000000195 10 6 -0.000002639 0.000002141 0.000001791 11 6 -0.000002533 0.000001228 0.000001165 12 6 -0.000001537 -0.000000306 0.000000340 13 6 -0.000000011 0.000000018 -0.000000029 14 6 0.000000467 -0.000001178 -0.000000632 15 6 0.000001901 -0.000000858 -0.000000879 16 6 0.000000455 -0.000001468 -0.000000784 17 6 0.000000285 -0.000002628 -0.000001163 18 6 0.000000469 -0.000001507 -0.000000691 19 6 0.000001106 0.000000819 -0.000000038 20 6 0.000000630 -0.000000902 -0.000000588 21 6 0.000000231 -0.000001413 -0.000000689 22 6 0.000000430 -0.000000875 -0.000000441 23 6 0.000000928 0.000000233 -0.000000207 24 6 0.000001399 0.000000693 -0.000000046 25 6 0.000001119 0.000000200 -0.000000220 26 6 -0.000000050 0.000000390 0.000000216 27 6 0.000000486 0.000001485 0.000000447 28 6 0.000000523 0.000001815 0.000000641 29 6 0.000000051 0.000001162 0.000000461 30 6 -0.000000458 0.000000096 0.000000147 31 6 -0.000000466 -0.000000283 0.000000050 32 1 -0.000002756 0.000002930 0.000001983 33 1 -0.000002531 0.000000750 0.000001113 34 1 0.000000512 0.000000566 0.000000085 35 1 0.000000110 -0.000001739 -0.000000744 36 1 0.000000023 -0.000003261 -0.000001349 37 1 -0.000000259 -0.000002229 -0.000000853 38 1 0.000000075 -0.000001242 -0.000000551 39 1 0.000001801 0.000001552 0.000000138 40 1 0.000001510 0.000000548 -0.000000185 41 1 0.000000853 0.000002009 0.000000574 42 1 0.000000106 0.000001485 0.000000573 43 1 -0.000000803 -0.000000471 0.000000023 44 1 -0.000001815 -0.000000892 0.000000141 45 1 -0.000001454 -0.000000549 0.000000160 46 1 0.000002224 -0.000000203 -0.000000712 47 1 0.000002250 -0.000001630 -0.000001295 48 1 0.000001924 -0.000000607 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001240 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 0.000000045 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= -2.23D-11 DEPred=-7.22D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.71919062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70363 0.29637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 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=-1.056565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947808 6.665224 2 9 0 -2.011080 10.803302 2.889624 3 9 0 2.350923 9.528673 -0.056996 4 8 0 1.107010 8.410695 4.442770 5 7 0 1.134001 11.171117 5.057323 6 7 0 2.182995 10.901955 5.860193 7 7 0 2.700904 12.556621 4.412175 8 7 0 -0.483140 7.355959 6.490741 9 7 0 3.712769 4.224502 12.038978 10 6 0 3.095355 11.756920 5.438408 11 6 0 1.461352 12.153703 4.199005 12 6 0 -0.086775 10.393094 5.138057 13 6 0 -0.044954 9.172881 4.182941 14 6 0 -1.330288 8.308147 4.366304 15 6 0 -1.303746 7.079568 3.447140 16 6 0 -1.463345 7.861023 5.798932 17 6 0 -2.194676 7.256121 8.036023 18 6 0 -0.876024 7.013155 7.769758 19 6 0 2.938092 4.697850 11.320208 20 6 0 0.107443 6.424296 8.696808 21 6 0 -0.143026 6.371692 10.074290 22 6 0 0.779579 5.803391 10.938317 23 6 0 1.975746 5.285407 10.427484 24 6 0 2.242389 5.340023 9.055143 25 6 0 1.310143 5.907414 8.199183 26 6 0 0.061341 9.664371 2.744312 27 6 0 1.175565 9.352821 1.966131 28 6 0 1.266257 9.841959 0.672076 29 6 0 0.287212 10.640518 0.103486 30 6 0 -0.829291 10.957358 0.870826 31 6 0 -0.919824 10.467445 2.162862 32 1 0 4.075968 11.809856 5.889629 33 1 0 0.773222 12.537888 3.458360 34 1 0 0.973104 7.974691 5.303976 35 1 0 -2.195473 8.928517 4.118937 36 1 0 -2.751178 7.051700 8.938609 37 1 0 -1.057129 6.792154 10.479405 38 1 0 0.584345 5.765803 12.003941 39 1 0 3.171360 4.937296 8.667607 40 1 0 1.505776 5.947189 7.133921 41 1 0 1.965744 8.735895 2.374017 42 1 0 0.400654 11.001994 -0.911398 43 1 0 -1.628455 11.578213 0.483465 44 1 0 -0.935161 11.038187 4.903922 45 1 0 -0.171140 10.053142 6.171765 46 1 0 -0.415903 6.478994 3.655723 47 1 0 -2.191689 6.465509 3.611387 48 1 0 -1.283284 7.386197 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828583 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226029 4.800530 0.000000 5 N 5.455338 3.837413 5.507702 2.828132 0.000000 6 N 5.988040 5.140455 6.076778 3.061569 1.348124 7 N 7.641828 5.253103 5.409663 4.441862 2.188842 8 N 2.555499 5.214098 7.458248 2.799149 4.384662 9 N 9.343796 12.639373 13.277856 9.056300 10.180816 10 C 7.260746 5.786308 5.976515 4.017714 2.082139 11 C 6.583839 3.949157 5.078944 3.767637 1.345119 12 C 4.072407 2.987753 5.803290 2.416289 1.449873 13 C 4.022151 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723322 3.831101 5.624383 2.928297 5.027531 16 C 1.734084 4.173858 7.184817 2.957709 4.272342 17 C 1.716941 6.253129 9.556355 5.014543 5.939691 18 C 2.539520 6.282458 8.831710 4.117571 5.355945 19 C 8.188670 11.525866 12.374263 8.027280 9.185949 20 C 3.984497 7.575436 9.555075 4.800183 6.068936 21 C 4.696625 8.645705 10.900884 6.118345 7.059407 22 C 6.071652 9.877669 11.715108 7.006952 7.970206 23 C 6.755329 10.156834 11.316819 6.807270 8.011788 24 C 6.293539 9.271087 10.029340 5.656156 7.156308 25 C 4.977573 7.949318 9.075310 4.518664 6.132608 26 C 5.240893 2.369222 3.620487 2.355820 2.961571 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801998 3.615414 2.349650 4.947077 5.053621 30 C 6.869154 2.344334 3.607736 4.795158 4.628927 31 C 5.549281 1.353449 4.062862 3.679165 3.618183 32 H 8.066253 6.860418 6.598632 4.739452 3.123442 33 H 6.731447 3.329352 4.888992 4.256077 2.134223 34 H 4.164957 4.768175 5.749197 0.974528 3.209963 35 H 2.834521 2.249451 6.202284 3.358483 4.122526 36 H 2.452788 7.156290 10.634273 6.078245 6.865027 37 H 4.417687 8.637367 11.406976 6.613935 7.305843 38 H 6.771034 10.732353 12.757201 8.027449 8.819015 39 H 7.120635 9.728967 9.893056 5.845963 7.486354 40 H 4.918574 7.346031 8.077784 3.670174 5.633818 41 H 6.582427 4.511668 2.585862 2.263387 3.717826 42 H 8.834456 4.505964 2.589252 5.990065 6.015981 43 H 7.292124 2.556656 4.508675 5.761253 5.358830 44 H 4.094494 2.295685 6.139030 3.359589 2.079094 45 H 3.531371 3.836739 6.740426 2.705684 2.048229 46 H 4.207417 4.672380 5.544380 2.582669 5.136409 47 H 3.481106 4.401137 6.593582 3.918720 5.940849 48 H 4.619297 3.528036 4.881538 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442474 0.000000 9 N 9.225289 11.340909 7.628539 0.000000 10 C 1.319571 1.359510 5.769011 10.034244 0.000000 11 C 2.201634 1.320710 5.661401 11.375689 2.088905 12 C 2.435627 3.602626 3.348290 10.005537 3.475080 13 C 3.281255 4.363713 2.969706 10.016200 4.256172 14 C 4.615486 5.856804 2.477409 10.048807 5.712246 15 C 5.708838 6.853220 3.164379 10.350677 6.722712 16 C 4.748349 6.427497 1.301726 8.885641 6.007473 17 C 6.098389 8.074298 2.308077 7.753210 7.415472 18 C 5.303470 7.402554 1.381215 6.860018 6.611380 19 C 8.298967 10.466015 6.487998 1.157935 9.189710 20 C 5.692427 7.917673 2.466479 5.385868 6.926880 21 C 6.610013 8.854425 3.731794 4.830898 7.808918 22 C 7.331594 9.585830 4.877075 3.508269 8.429491 23 C 7.242148 9.464690 5.082446 2.596090 8.247720 24 C 6.414539 8.593409 4.250726 3.508514 7.415180 25 C 5.583743 7.777378 2.869307 4.832063 6.710111 26 C 3.967587 4.256075 4.434068 11.371716 4.565321 27 C 4.310273 4.309771 5.216402 11.584442 4.639180 28 C 5.374063 4.839002 6.564865 12.913082 5.452577 29 C 6.066467 5.297373 7.223490 13.976970 6.131347 30 C 5.828441 5.249864 6.683812 13.809029 6.074944 31 C 4.846291 4.746972 5.348137 12.568727 5.339813 32 H 2.099642 2.152052 6.401875 9.771591 1.080743 33 H 3.229944 2.150831 6.134017 12.303671 3.150048 34 H 3.215911 4.977418 1.977850 8.181072 4.339041 35 H 5.108563 6.101118 3.321216 10.943589 6.142779 36 H 6.974753 8.973181 3.350915 7.706358 8.280849 37 H 6.980400 9.174050 4.069002 5.637112 8.203882 38 H 8.165866 10.403362 5.836394 3.487675 9.236063 39 H 6.666002 8.739803 4.893265 3.488172 7.545911 40 H 5.160496 7.247126 2.520735 5.647836 6.257356 41 H 4.110041 4.392323 4.984845 10.808156 4.448944 42 H 7.002942 6.004036 8.298574 14.987219 6.939118 43 H 6.625231 5.927512 7.431456 14.701551 6.848195 44 H 3.264340 3.970948 4.034987 10.905897 4.128839 45 H 2.521808 4.196690 2.733841 9.136847 3.756416 46 H 5.583596 6.871991 2.968319 9.612889 6.585089 47 H 6.623975 7.853686 3.464495 10.531336 7.699992 48 H 6.029572 6.830817 4.169384 11.308700 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956871 2.518776 1.506668 2.483359 17 C 7.216340 4.762568 4.810563 3.914175 4.677903 18 C 6.681231 4.355772 4.268530 3.669722 4.344236 19 C 10.415471 8.933343 8.936725 8.922449 9.254781 20 C 7.408739 5.334209 5.287054 4.936521 5.475387 21 C 8.397896 6.367200 6.524130 6.143334 6.765167 22 C 9.284913 7.447077 7.593973 7.342799 7.879506 23 C 9.286121 7.636786 7.628237 7.536891 7.918289 24 C 8.403472 6.804564 6.607654 6.599924 6.859359 25 C 7.418924 5.607424 5.350679 5.237018 5.548719 26 C 3.205142 2.506589 1.523980 2.531172 3.006432 27 C 3.593375 3.568863 2.536984 3.623737 3.675329 28 C 4.221546 4.698875 3.806982 4.768851 4.683662 29 C 4.521240 5.054502 4.348132 5.121316 5.137269 30 C 4.213675 4.367949 3.843130 4.414485 4.679717 31 C 3.557997 3.090515 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181547 6.618919 7.568534 33 H 1.081515 2.856767 3.538036 4.810387 5.840135 34 H 4.350114 2.645666 1.931016 2.509191 3.071341 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138778 5.719105 5.868513 4.950108 5.679091 37 H 8.633214 6.514473 6.807189 6.304193 7.042456 38 H 10.123805 8.306779 8.554077 8.274227 8.860571 39 H 8.658468 7.269037 6.956801 7.080161 7.202026 40 H 6.865605 5.126965 4.638765 4.612710 4.771589 41 H 3.907225 3.820872 2.739721 3.875049 3.818976 42 H 5.344879 6.099529 5.431069 6.173095 6.106329 43 H 4.866552 5.044453 4.688200 5.085142 5.396907 44 H 2.735792 1.091203 2.188984 2.810388 4.234233 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001797 4.198311 2.769943 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239774 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319303 6.777346 27 C 4.886683 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537700 7.935274 11.943182 8.798840 29 C 6.574812 8.974356 8.560526 12.967549 9.573612 30 C 5.854532 8.179455 7.946960 12.750066 9.092421 31 C 4.506645 6.814093 6.585690 11.490375 7.752082 32 H 6.803344 8.041423 7.146009 9.020343 7.254909 33 H 5.688020 7.593450 7.199364 11.312007 8.078404 34 H 2.488812 4.244438 3.228608 7.126985 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734848 2.724670 4.588556 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027460 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336994 9.863347 6.983872 42 H 7.639942 10.041098 9.638631 13.992605 10.647014 43 H 6.488370 8.720219 8.631105 13.624527 9.850645 44 H 3.342812 5.069562 4.941396 9.816857 6.063085 45 H 2.571806 3.923453 3.505990 8.053132 4.429670 46 H 2.756897 4.791136 4.174005 8.553718 5.068474 47 H 2.695051 4.494717 4.395787 9.426834 5.581149 48 H 3.437681 5.711739 5.399113 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038164 9.086515 9.048282 7.955096 6.740167 27 C 8.738881 9.656882 9.422241 8.215519 7.123193 28 C 10.120793 11.042762 10.790436 9.565358 8.493522 29 C 10.854719 11.875765 11.752162 10.585374 9.433397 30 C 10.305486 11.423932 11.461630 10.390992 9.153356 31 C 8.942555 10.082161 10.175550 9.153883 7.886939 32 H 8.055118 8.510761 8.220188 7.432444 6.915393 33 H 9.090215 10.064951 10.129819 9.235350 8.168652 34 H 5.154731 6.041341 5.872638 4.756450 3.573438 35 H 6.798244 8.069776 8.394587 7.545730 6.169669 36 H 2.924832 4.245392 5.261212 5.280069 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129831 8.761524 7.499729 6.508662 42 H 11.934011 12.945455 12.795723 11.609558 10.477815 43 H 11.013550 12.184052 12.307444 11.285925 10.016268 44 H 7.009733 8.170517 8.489852 7.732951 6.498074 45 H 5.365032 6.456335 6.741777 6.029302 4.846822 46 H 6.425261 7.410924 7.280205 6.125154 4.893769 47 H 6.780483 7.934151 8.075849 7.110714 5.798463 48 H 7.825599 8.926432 8.915812 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244194 7.014377 7.069420 33 H 3.045281 3.540237 3.908260 3.884765 3.429498 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022251 4.969789 5.021805 4.066064 36 H 7.287362 8.326459 9.605254 10.008539 9.167167 37 H 8.326600 9.166120 10.530106 11.147953 10.475000 38 H 10.060472 10.675854 12.061973 12.863591 12.365147 39 H 8.191634 8.269814 9.571501 10.685935 10.631846 40 H 5.930641 6.197856 7.548645 8.540449 8.353484 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471177 5.688347 6.113846 5.417631 46 H 3.347395 3.694099 4.800139 5.516434 5.289828 47 H 4.007578 4.730945 5.656620 5.990077 5.435394 48 H 2.667837 3.178190 3.938664 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967821 4.926359 0.000000 35 H 2.796750 7.125198 4.719859 3.514824 0.000000 36 H 7.805890 8.862633 8.517793 5.285145 5.201970 37 H 9.093486 8.520097 9.255199 5.683776 6.805544 38 H 11.009758 9.279375 10.905217 7.065398 8.938872 39 H 9.467419 7.467768 9.521361 5.037073 8.088457 40 H 7.143366 6.521121 7.581801 2.782662 5.628294 41 H 3.371846 5.124628 4.129534 3.185816 4.516368 42 H 3.388286 7.772679 4.646780 6.937084 6.028553 43 H 2.134558 7.862615 3.941957 6.556737 4.534210 44 H 2.799891 5.165124 2.693942 3.631326 2.579786 45 H 4.099204 4.604733 3.798467 2.526324 3.094642 46 H 4.288392 7.320200 6.177634 2.623583 3.062939 47 H 4.441999 8.546108 6.759282 3.893380 2.514762 48 H 3.111581 7.776572 5.647251 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304608 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866409 10.171782 7.449305 5.535806 42 H 11.070750 12.231037 13.937626 11.671105 9.565538 43 H 9.656050 11.097369 13.092057 11.581026 9.260692 44 H 5.955561 7.009257 8.973137 8.261338 6.070365 45 H 4.829149 5.474923 7.277795 6.601016 4.538353 46 H 5.804342 6.860895 8.438121 6.353288 4.009181 47 H 5.388502 6.968759 8.867408 7.527489 5.133046 48 H 6.710703 8.105401 9.918127 8.070738 5.680617 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552396 7.169273 6.066825 1.778052 0.000000 46 H 3.522586 6.479420 6.126625 4.755404 4.377774 47 H 4.895915 6.910537 6.020039 4.915170 4.848636 48 H 3.518307 5.183449 4.621827 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904376959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1403 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2864 2410. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000002933 -0.000001238 2 9 -0.000000953 -0.000001331 -0.000000266 3 9 0.000001056 0.000002849 0.000000871 4 8 0.000000374 0.000000829 0.000000203 5 7 -0.000001829 0.000000717 0.000000812 6 7 -0.000002183 0.000001474 0.000001147 7 7 -0.000002815 0.000002180 0.000001569 8 7 0.000000568 -0.000000874 -0.000000418 9 7 0.000001279 0.000001279 0.000000148 10 6 -0.000002658 0.000002173 0.000001714 11 6 -0.000002547 0.000001174 0.000001261 12 6 -0.000001515 -0.000000278 0.000000335 13 6 -0.000000029 0.000000066 -0.000000076 14 6 0.000000451 -0.000001199 -0.000000650 15 6 0.000001911 -0.000000833 -0.000000863 16 6 0.000000535 -0.000001507 -0.000000770 17 6 0.000000253 -0.000002648 -0.000001153 18 6 0.000000505 -0.000001531 -0.000000714 19 6 0.000001363 0.000000633 0.000000209 20 6 0.000000659 -0.000000923 -0.000000586 21 6 0.000000197 -0.000001433 -0.000000774 22 6 0.000000242 -0.000000852 -0.000000393 23 6 0.000000858 0.000000286 -0.000000298 24 6 0.000001474 0.000000750 -0.000000179 25 6 0.000001007 0.000000298 -0.000000231 26 6 -0.000000052 0.000000387 0.000000225 27 6 0.000000464 0.000001496 0.000000445 28 6 0.000000498 0.000001816 0.000000673 29 6 0.000000066 0.000001149 0.000000456 30 6 -0.000000454 0.000000101 0.000000140 31 6 -0.000000459 -0.000000304 0.000000108 32 1 -0.000002794 0.000002940 0.000001963 33 1 -0.000002575 0.000000754 0.000001028 34 1 0.000000500 0.000000557 0.000000109 35 1 0.000000112 -0.000001727 -0.000000751 36 1 0.000000018 -0.000003263 -0.000001367 37 1 -0.000000272 -0.000002299 -0.000000857 38 1 0.000000066 -0.000001310 -0.000000523 39 1 0.000001858 0.000001597 0.000000160 40 1 0.000001541 0.000000595 -0.000000161 41 1 0.000000862 0.000002001 0.000000570 42 1 0.000000104 0.000001488 0.000000570 43 1 -0.000000800 -0.000000465 0.000000021 44 1 -0.000001819 -0.000000883 0.000000130 45 1 -0.000001447 -0.000000559 0.000000166 46 1 0.000002226 -0.000000207 -0.000000710 47 1 0.000002246 -0.000001631 -0.000001291 48 1 0.000001921 -0.000000599 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000072 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= 1.77D-11 DEPred=-1.06D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.21730934D-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: 0.32305 0.67695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 0.00000 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1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09080 A50 2.08176 0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 -0.00000 0.00000 -0.00000 2.10168 A60 2.08659 -0.00000 0.00000 -0.00000 -0.00000 2.08659 A61 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A62 2.10285 0.00000 -0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 0.00000 2.08371 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 -0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 -0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 -0.00000 0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 -0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 -0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 -0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 -0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 -0.00000 0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 -0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23791 D6 -0.88182 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0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 -0.00000 0.00000 -3.12764 D28 0.01259 -0.00000 -0.00000 0.00000 -0.00000 0.01259 D29 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D30 0.94849 -0.00000 -0.00000 -0.00000 -0.00000 0.94849 D31 3.07546 -0.00000 -0.00000 -0.00000 -0.00000 3.07546 D32 -1.09210 -0.00000 -0.00000 -0.00000 -0.00000 -1.09211 D33 3.06904 -0.00000 -0.00000 -0.00000 -0.00000 3.06904 D34 -1.08718 -0.00000 -0.00000 -0.00000 -0.00000 -1.08718 D35 1.02845 -0.00000 -0.00000 -0.00000 -0.00000 1.02844 D36 -1.10900 0.00000 -0.00000 -0.00000 -0.00000 -1.10900 D37 1.01797 0.00000 -0.00000 -0.00000 -0.00000 1.01796 D38 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 D39 -1.01008 0.00000 -0.00000 0.00000 -0.00000 -1.01008 D40 1.11298 -0.00000 -0.00000 0.00000 -0.00000 1.11298 D41 -3.10543 0.00000 -0.00000 0.00000 -0.00000 -3.10543 D42 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3.06744 D60 3.09463 0.00000 -0.00000 0.00000 -0.00000 3.09463 D61 -1.09471 0.00000 -0.00000 0.00000 -0.00000 -1.09471 D62 0.99873 -0.00000 -0.00000 0.00000 -0.00000 0.99873 D63 2.35103 0.00000 0.00001 -0.00000 0.00001 2.35103 D64 -0.81295 0.00000 0.00001 -0.00000 0.00000 -0.81295 D65 -1.79300 0.00000 0.00001 -0.00000 0.00001 -1.79299 D66 1.32621 0.00000 0.00001 -0.00000 0.00000 1.32621 D67 0.28802 0.00000 0.00001 -0.00000 0.00001 0.28802 D68 -2.87597 -0.00000 0.00000 -0.00000 0.00000 -2.87596 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D71 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D72 -0.02256 0.00000 0.00000 0.00000 0.00000 -0.02256 D73 2.86169 0.00000 0.00001 -0.00000 0.00001 2.86169 D74 -0.28106 0.00000 0.00001 -0.00000 0.00001 -0.28105 D75 -0.29455 0.00000 0.00001 -0.00000 0.00001 -0.29454 D76 2.84589 0.00000 0.00001 -0.00000 0.00001 2.84590 D77 3.12913 -0.00000 0.00000 0.00000 0.00000 3.12913 D78 -0.03075 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-0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.537648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.947801 6.665223 2 9 0 -2.011081 10.803305 2.889625 3 9 0 2.350918 9.528670 -0.056999 4 8 0 1.107008 8.410694 4.442769 5 7 0 1.134005 11.171112 5.057324 6 7 0 2.182995 10.901950 5.860200 7 7 0 2.700917 12.556609 4.412178 8 7 0 -0.483141 7.355962 6.490742 9 7 0 3.712774 4.224513 12.038979 10 6 0 3.095359 11.756910 5.438416 11 6 0 1.461363 12.153695 4.199003 12 6 0 -0.086774 10.393094 5.138056 13 6 0 -0.044956 9.172881 4.182940 14 6 0 -1.330291 8.308149 4.366304 15 6 0 -1.303752 7.079571 3.447139 16 6 0 -1.463346 7.861024 5.798932 17 6 0 -2.194678 7.256115 8.036021 18 6 0 -0.876025 7.013154 7.769757 19 6 0 2.938095 4.697858 11.320209 20 6 0 0.107443 6.424297 8.696808 21 6 0 -0.143032 6.371681 10.074288 22 6 0 0.779574 5.803383 10.938316 23 6 0 1.975749 5.285413 10.427485 24 6 0 2.242398 5.340041 9.055146 25 6 0 1.310149 5.907429 8.199185 26 6 0 0.061339 9.664371 2.744311 27 6 0 1.175562 9.352819 1.966130 28 6 0 1.266254 9.841957 0.672075 29 6 0 0.287210 10.640518 0.103485 30 6 0 -0.829293 10.957359 0.870826 31 6 0 -0.919825 10.467446 2.162862 32 1 0 4.075971 11.809845 5.889641 33 1 0 0.773239 12.537878 3.458354 34 1 0 0.973103 7.974691 5.303975 35 1 0 -2.195475 8.928520 4.118939 36 1 0 -2.751181 7.051691 8.938606 37 1 0 -1.057141 6.792132 10.479402 38 1 0 0.584336 5.765786 12.003938 39 1 0 3.171373 4.937325 8.667610 40 1 0 1.505788 5.947213 7.133924 41 1 0 1.965740 8.735893 2.374014 42 1 0 0.400651 11.001993 -0.911399 43 1 0 -1.628456 11.578215 0.483465 44 1 0 -0.935157 11.038191 4.903920 45 1 0 -0.171141 10.053143 6.171764 46 1 0 -0.415910 6.478996 3.655720 47 1 0 -2.191696 6.465513 3.611387 48 1 0 -1.283291 7.386201 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828586 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226029 4.800530 0.000000 5 N 5.455345 3.837416 5.507703 2.828130 0.000000 6 N 5.988042 5.140459 6.076787 3.061571 1.348124 7 N 7.641835 5.253110 5.409663 4.441858 2.188842 8 N 2.555499 5.214097 7.458248 2.799147 4.384657 9 N 9.343796 12.639371 13.277855 9.056299 10.180806 10 C 7.260749 5.786314 5.976523 4.017713 2.082139 11 C 6.583848 3.949163 5.078939 3.767631 1.345119 12 C 4.072414 2.987753 5.803289 2.416289 1.449873 13 C 4.022153 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723318 3.831100 5.624383 2.928298 5.027530 16 C 1.734084 4.173859 7.184816 2.957708 4.272342 17 C 1.716941 6.253132 9.556355 5.014544 5.939695 18 C 2.539520 6.282458 8.831710 4.117571 5.355944 19 C 8.188671 11.525865 12.374263 8.027279 9.185940 20 C 3.984498 7.575435 9.555074 4.800182 6.068931 21 C 4.696625 8.645709 10.900887 6.118348 7.059412 22 C 6.071652 9.877671 11.715111 7.006955 7.970208 23 C 6.755330 10.156833 11.316818 6.807269 8.011780 24 C 6.293539 9.271082 10.029335 5.656150 7.156291 25 C 4.977573 7.949314 9.075305 4.518657 6.132591 26 C 5.240895 2.369222 3.620487 2.355820 2.961572 27 C 6.417438 3.620973 2.346366 2.650668 3.586558 28 C 7.575784 4.072179 1.343947 4.036336 4.584163 29 C 7.802000 3.615414 2.349650 4.947077 5.053624 30 C 6.869156 2.344334 3.607736 4.795158 4.628930 31 C 5.549284 1.353449 4.062862 3.679165 3.618186 32 H 8.066255 6.860423 6.598643 4.739452 3.123442 33 H 6.731458 3.329359 4.888979 4.256069 2.134223 34 H 4.164958 4.768175 5.749197 0.974528 3.209959 35 H 2.834521 2.249451 6.202285 3.358483 4.122526 36 H 2.452788 7.156293 10.634273 6.078246 6.865032 37 H 4.417687 8.637373 11.406983 6.613942 7.305855 38 H 6.771034 10.732357 12.757206 8.027454 8.819022 39 H 7.120635 9.728960 9.893048 5.845954 7.486330 40 H 4.918576 7.346024 8.077775 3.670161 5.633792 41 H 6.582428 4.511668 2.585862 2.263387 3.717826 42 H 8.834458 4.505964 2.589252 5.990065 6.015984 43 H 7.292127 2.556657 4.508675 5.761253 5.358834 44 H 4.094505 2.295684 6.139028 3.359589 2.079094 45 H 3.531376 3.836738 6.740427 2.705685 2.048228 46 H 4.207413 4.672378 5.544378 2.582669 5.136408 47 H 3.481099 4.401136 6.593582 3.918721 5.940849 48 H 4.619293 3.528034 4.881538 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481059 6.442467 0.000000 9 N 9.225275 11.340891 7.628540 0.000000 10 C 1.319571 1.359510 5.769003 10.034224 0.000000 11 C 2.201634 1.320710 5.661396 11.375676 2.088905 12 C 2.435627 3.602626 3.348289 10.005534 3.475080 13 C 3.281257 4.363712 2.969705 10.016199 4.256173 14 C 4.615485 5.856804 2.477409 10.048807 5.712246 15 C 5.708839 6.853219 3.164382 10.350682 6.722712 16 C 4.748346 6.427496 1.301726 8.885642 6.007471 17 C 6.098388 8.074301 2.308076 7.753211 7.415471 18 C 5.303465 7.402550 1.381215 6.860018 6.611374 19 C 8.298953 10.465998 6.487999 1.157935 9.189692 20 C 5.692419 7.917665 2.466479 5.385868 6.926870 21 C 6.610013 8.854427 3.731794 4.830898 7.808917 22 C 7.331592 9.585828 4.877076 3.508269 8.429487 23 C 7.242135 9.464675 5.082446 2.596090 8.247703 24 C 6.414517 8.593384 4.250725 3.508515 7.415153 25 C 5.583721 7.777355 2.869306 4.832063 6.710086 26 C 3.967592 4.256077 4.434067 11.371714 4.565326 27 C 4.310279 4.309771 5.216402 11.584441 4.639186 28 C 5.374071 4.839004 6.564864 12.913081 5.452584 29 C 6.066475 5.297379 7.223489 13.976968 6.131356 30 C 5.828448 5.249872 6.683811 13.809028 6.074953 31 C 4.846297 4.746977 5.348137 12.568726 5.339820 32 H 2.099642 2.152052 6.401866 9.771568 1.080743 33 H 3.229944 2.150831 6.134013 12.303660 3.150048 34 H 3.215909 4.977411 1.977849 8.181071 4.339035 35 H 5.108563 6.101121 3.321216 10.943589 6.142779 36 H 6.974753 8.973186 3.350915 7.706359 8.280849 37 H 6.980409 9.174062 4.069004 5.637112 8.203891 38 H 8.165869 10.403366 5.836395 3.487675 9.236065 39 H 6.665973 8.739767 4.893264 3.488173 7.545874 40 H 5.160465 7.247093 2.520733 5.647836 6.257321 41 H 4.110048 4.392319 4.984844 10.808156 4.448948 42 H 7.002950 6.004042 8.298573 14.987218 6.939128 43 H 6.625237 5.927521 7.431456 14.701550 6.848204 44 H 3.264339 3.970949 4.034988 10.905895 4.128838 45 H 2.521806 4.196690 2.733839 9.136845 3.756414 46 H 5.583597 6.871988 2.968323 9.612896 6.585089 47 H 6.623975 7.853686 3.464498 10.531342 7.699992 48 H 6.029575 6.830817 4.169387 11.308705 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956872 2.518776 1.506668 2.483359 17 C 7.216345 4.762573 4.810565 3.914175 4.677901 18 C 6.681229 4.355774 4.268531 3.669722 4.344237 19 C 10.415460 8.933340 8.936724 8.922450 9.254786 20 C 7.408734 5.334209 5.287054 4.936521 5.475389 21 C 8.397901 6.367207 6.524134 6.143336 6.765167 22 C 9.284914 7.447082 7.593976 7.342800 7.879507 23 C 9.286111 7.636783 7.628236 7.536892 7.918293 24 C 8.403452 6.804556 6.607650 6.599924 6.859364 25 C 7.418905 5.607414 5.350674 5.237018 5.548724 26 C 3.205141 2.506589 1.523980 2.531172 3.006431 27 C 3.593370 3.568863 2.536984 3.623737 3.675329 28 C 4.221543 4.698875 3.806982 4.768851 4.683662 29 C 4.521241 5.054502 4.348131 5.121316 5.137268 30 C 4.213679 4.367949 3.843130 4.414485 4.679715 31 C 3.558000 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181548 6.618919 7.568535 33 H 1.081515 2.856767 3.538032 4.810387 5.840131 34 H 4.350107 2.645665 1.931016 2.509191 3.071343 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138785 5.719111 5.868515 4.950107 5.679088 37 H 8.633228 6.514486 6.807196 6.304196 7.042454 38 H 10.123812 8.306787 8.554082 8.274229 8.860571 39 H 8.658439 7.269023 6.956793 7.080160 7.202033 40 H 6.865577 5.126949 4.638755 4.612709 4.771597 41 H 3.907218 3.820871 2.739721 3.875049 3.818976 42 H 5.344880 6.099528 5.431069 6.173095 6.106327 43 H 4.866558 5.044453 4.688200 5.085142 5.396905 44 H 2.735794 1.091203 2.188984 2.810390 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001793 4.198311 2.769943 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758707 10.319302 6.777346 27 C 4.886683 7.252466 6.585221 10.595942 7.417489 28 C 6.136732 8.537701 7.935275 11.943181 8.798840 29 C 6.574812 8.974357 8.560527 12.967548 9.573611 30 C 5.854532 8.179456 7.946961 12.750065 9.092421 31 C 4.506646 6.814095 6.585691 11.490373 7.752082 32 H 6.803341 8.041421 7.146002 9.020320 7.254896 33 H 5.688021 7.593457 7.199364 11.311997 8.078401 34 H 2.488812 4.244439 3.228608 7.126984 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734846 2.724670 4.588556 2.160833 38 H 6.861860 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336995 9.863346 6.983872 42 H 7.639942 10.041099 9.638631 13.992604 10.647014 43 H 6.488371 8.720221 8.631106 13.624526 9.850645 44 H 3.342816 5.069571 4.941401 9.816856 6.063087 45 H 2.571806 3.923458 3.505992 8.053131 4.429670 46 H 2.756897 4.791134 4.174007 8.553724 5.068477 47 H 2.695050 4.494713 4.395787 9.426839 5.581151 48 H 3.437681 5.711737 5.399114 10.229168 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038168 9.086518 9.048281 7.955091 6.740162 27 C 8.738885 9.656885 9.422241 8.215514 7.123188 28 C 10.120797 11.042764 10.790436 9.565353 8.493517 29 C 10.854722 11.875768 11.752161 10.585369 9.433393 30 C 10.305489 11.423934 11.461630 10.390988 9.153352 31 C 8.942559 10.082164 10.175549 9.153879 7.886934 32 H 8.055115 8.510754 8.220168 7.432413 6.915365 33 H 9.090221 10.064954 10.129811 9.235332 8.168636 34 H 5.154734 6.041343 5.872637 4.756445 3.573431 35 H 6.798245 8.069777 8.394586 7.545729 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326502 9.129834 8.761524 7.499724 6.508657 42 H 11.934015 12.945458 12.795722 11.609554 10.477810 43 H 11.013554 12.184055 12.307443 11.285921 10.016264 44 H 7.009742 8.170523 8.489852 7.732945 6.498068 45 H 5.365039 6.456341 6.741776 6.029294 4.846814 46 H 6.425262 7.410927 7.280211 6.125162 4.893776 47 H 6.780481 7.934151 8.075854 7.110723 5.798472 48 H 7.825600 8.926434 8.915816 7.805253 6.523438 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244205 7.014388 7.069431 33 H 3.045275 3.540226 3.908249 3.884759 3.429497 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287363 8.326460 9.605255 10.008540 9.167168 37 H 8.326607 9.166127 10.530112 11.147960 10.475007 38 H 10.060476 10.675859 12.061978 12.863596 12.365151 39 H 8.191626 8.269806 9.571493 10.685928 10.631838 40 H 5.930632 6.197847 7.548636 8.540440 8.353476 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347394 3.694098 4.800138 5.516432 5.289826 47 H 4.007578 4.730944 5.656620 5.990076 5.435393 48 H 2.667837 3.178190 3.938664 4.280921 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967816 4.926352 0.000000 35 H 2.796750 7.125198 4.719862 3.514824 0.000000 36 H 7.805892 8.862631 8.517802 5.285145 5.201970 37 H 9.093493 8.520105 9.255215 5.683782 6.805545 38 H 11.009763 9.279375 10.905225 7.065402 8.938873 39 H 9.467412 7.467727 9.521334 5.037065 8.088455 40 H 7.143358 6.521083 7.581775 2.782649 5.628292 41 H 3.371846 5.124635 4.129521 3.185817 4.516368 42 H 3.388286 7.772692 4.646774 6.937084 6.028554 43 H 2.134558 7.862625 3.941960 6.556737 4.534210 44 H 2.799889 5.165123 2.693945 3.631326 2.579788 45 H 4.099203 4.604732 3.798468 2.526324 3.094640 46 H 4.288390 7.320201 6.177628 2.623586 3.062939 47 H 4.441998 8.546108 6.759281 3.893382 2.514762 48 H 3.111579 7.776576 5.647247 3.725146 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866416 10.171787 7.449296 5.535796 42 H 11.070752 12.231044 13.937630 11.671098 9.565530 43 H 9.656052 11.097375 13.092062 11.581019 9.260684 44 H 5.955571 7.009272 8.973147 8.261327 6.070353 45 H 4.829155 5.474937 7.277804 6.601003 4.538337 46 H 5.804340 6.860894 8.438122 6.353298 4.009192 47 H 5.388497 6.968754 8.867406 7.527500 5.133059 48 H 6.710700 8.105400 9.918129 8.070745 5.680624 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522586 6.479418 6.126622 4.755405 4.377776 47 H 4.895916 6.910536 6.020037 4.915171 4.848635 48 H 3.518309 5.183447 4.621824 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904967247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3451 125. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2041 998. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000002904 -0.000001210 2 9 -0.000000977 -0.000001329 -0.000000270 3 9 0.000001042 0.000002864 0.000000886 4 8 0.000000432 0.000000850 0.000000214 5 7 -0.000001972 0.000000677 0.000000871 6 7 -0.000002074 0.000001394 0.000001069 7 7 -0.000002827 0.000002186 0.000001724 8 7 0.000000587 -0.000000926 -0.000000549 9 7 0.000001289 0.000001239 0.000000162 10 6 -0.000002621 0.000002245 0.000001625 11 6 -0.000002528 0.000001194 0.000001256 12 6 -0.000001431 -0.000000269 0.000000277 13 6 -0.000000093 0.000000012 -0.000000023 14 6 0.000000488 -0.000001145 -0.000000619 15 6 0.000001848 -0.000000848 -0.000000859 16 6 0.000000457 -0.000001526 -0.000000770 17 6 0.000000161 -0.000002593 -0.000001103 18 6 0.000000461 -0.000001502 -0.000000731 19 6 0.000001139 0.000000798 -0.000000003 20 6 0.000000641 -0.000000915 -0.000000547 21 6 0.000000215 -0.000001374 -0.000000664 22 6 0.000000415 -0.000000852 -0.000000444 23 6 0.000000959 0.000000208 -0.000000188 24 6 0.000001388 0.000000676 -0.000000052 25 6 0.000001137 0.000000171 -0.000000267 26 6 -0.000000032 0.000000389 0.000000182 27 6 0.000000481 0.000001481 0.000000459 28 6 0.000000503 0.000001824 0.000000636 29 6 0.000000072 0.000001157 0.000000456 30 6 -0.000000446 0.000000086 0.000000150 31 6 -0.000000474 -0.000000287 0.000000060 32 1 -0.000002813 0.000002926 0.000001959 33 1 -0.000002600 0.000000809 0.000001028 34 1 0.000000496 0.000000544 0.000000104 35 1 0.000000122 -0.000001739 -0.000000748 36 1 0.000000034 -0.000003254 -0.000001356 37 1 -0.000000249 -0.000002221 -0.000000847 38 1 0.000000073 -0.000001238 -0.000000532 39 1 0.000001810 0.000001539 0.000000135 40 1 0.000001512 0.000000544 -0.000000193 41 1 0.000000862 0.000002007 0.000000585 42 1 0.000000110 0.000001484 0.000000575 43 1 -0.000000813 -0.000000472 0.000000028 44 1 -0.000001842 -0.000000898 0.000000140 45 1 -0.000001462 -0.000000568 0.000000185 46 1 0.000002249 -0.000000208 -0.000000705 47 1 0.000002272 -0.000001622 -0.000001298 48 1 0.000001931 -0.000000615 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000057 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= -5.00D-12 DEPred=-1.54D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.63774485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54919 0.45081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.788973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947808 6.665225 2 9 0 -2.011081 10.803302 2.889624 3 9 0 2.350921 9.528673 -0.056997 4 8 0 1.107009 8.410696 4.442770 5 7 0 1.134002 11.171115 5.057323 6 7 0 2.182994 10.901955 5.860197 7 7 0 2.700910 12.556616 4.412175 8 7 0 -0.483140 7.355960 6.490742 9 7 0 3.712771 4.224503 12.038978 10 6 0 3.095356 11.756917 5.438412 11 6 0 1.461358 12.153699 4.199002 12 6 0 -0.086775 10.393095 5.138056 13 6 0 -0.044955 9.172881 4.182940 14 6 0 -1.330289 8.308148 4.366304 15 6 0 -1.303748 7.079569 3.447140 16 6 0 -1.463345 7.861024 5.798932 17 6 0 -2.194676 7.256121 8.036023 18 6 0 -0.876024 7.013155 7.769758 19 6 0 2.938093 4.697851 11.320208 20 6 0 0.107443 6.424296 8.696808 21 6 0 -0.143028 6.371686 10.074289 22 6 0 0.779576 5.803385 10.938317 23 6 0 1.975747 5.285408 10.427484 24 6 0 2.242393 5.340030 9.055144 25 6 0 1.310146 5.907421 8.199184 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175564 9.352821 1.966131 28 6 0 1.266256 9.841959 0.672076 29 6 0 0.287211 10.640517 0.103485 30 6 0 -0.829293 10.957357 0.870826 31 6 0 -0.919825 10.467444 2.162862 32 1 0 4.075967 11.809853 5.889637 33 1 0 0.773231 12.537881 3.458354 34 1 0 0.973104 7.974692 5.303976 35 1 0 -2.195474 8.928518 4.118938 36 1 0 -2.751178 7.051700 8.938610 37 1 0 -1.057135 6.792143 10.479404 38 1 0 0.584341 5.765793 12.003940 39 1 0 3.171366 4.937308 8.667608 40 1 0 1.505782 5.947201 7.133923 41 1 0 1.965743 8.735896 2.374016 42 1 0 0.400652 11.001993 -0.911399 43 1 0 -1.628456 11.578212 0.483464 44 1 0 -0.935160 11.038189 4.903920 45 1 0 -0.171141 10.053144 6.171764 46 1 0 -0.415905 6.478995 3.655723 47 1 0 -2.191691 6.465510 3.611388 48 1 0 -1.283286 7.386198 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828583 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226029 4.800530 0.000000 5 N 5.455339 3.837415 5.507702 2.828130 0.000000 6 N 5.988038 5.140458 6.076783 3.061571 1.348124 7 N 7.641829 5.253107 5.409661 4.441859 2.188842 8 N 2.555499 5.214098 7.458248 2.799148 4.384660 9 N 9.343796 12.639373 13.277856 9.056301 10.180814 10 C 7.260744 5.786312 5.976519 4.017714 2.082139 11 C 6.583842 3.949162 5.078938 3.767633 1.345119 12 C 4.072409 2.987753 5.803289 2.416289 1.449873 13 C 4.022151 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723321 3.831100 5.624384 2.928297 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272342 17 C 1.716941 6.253129 9.556355 5.014543 5.939692 18 C 2.539520 6.282458 8.831710 4.117571 5.355944 19 C 8.188671 11.525867 12.374264 8.027281 9.185947 20 C 3.984497 7.575436 9.555075 4.800183 6.068935 21 C 4.696625 8.645708 10.900886 6.118347 7.059411 22 C 6.071652 9.877671 11.715111 7.006954 7.970209 23 C 6.755330 10.156835 11.316819 6.807271 8.011786 24 C 6.293539 9.271085 10.029338 5.656154 7.156302 25 C 4.977573 7.949317 9.075308 4.518661 6.132601 26 C 5.240893 2.369222 3.620487 2.355820 2.961571 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575784 4.072179 1.343947 4.036336 4.584162 29 C 7.801998 3.615414 2.349650 4.947077 5.053622 30 C 6.869154 2.344334 3.607736 4.795158 4.628929 31 C 5.549281 1.353449 4.062862 3.679165 3.618185 32 H 8.066251 6.860422 6.598638 4.739452 3.123442 33 H 6.731451 3.329357 4.888981 4.256071 2.134223 34 H 4.164957 4.768175 5.749197 0.974528 3.209961 35 H 2.834521 2.249451 6.202285 3.358483 4.122526 36 H 2.452788 7.156290 10.634273 6.078245 6.865027 37 H 4.417687 8.637371 11.406980 6.613939 7.305850 38 H 6.771034 10.732356 12.757205 8.027452 8.819021 39 H 7.120635 9.728964 9.893053 5.845960 7.486345 40 H 4.918575 7.346028 8.077781 3.670168 5.633806 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834457 4.505964 2.589252 5.990065 6.015982 43 H 7.292125 2.556657 4.508675 5.761253 5.358833 44 H 4.094497 2.295684 6.139028 3.359589 2.079094 45 H 3.531371 3.836738 6.740426 2.705685 2.048228 46 H 4.207417 4.672379 5.544380 2.582669 5.136408 47 H 3.481105 4.401136 6.593583 3.918720 5.940849 48 H 4.619297 3.528035 4.881539 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481064 6.442471 0.000000 9 N 9.225286 11.340903 7.628540 0.000000 10 C 1.319571 1.359510 5.769008 10.034238 0.000000 11 C 2.201634 1.320710 5.661399 11.375686 2.088905 12 C 2.435627 3.602626 3.348291 10.005539 3.475080 13 C 3.281256 4.363712 2.969706 10.016201 4.256172 14 C 4.615486 5.856804 2.477409 10.048807 5.712246 15 C 5.708839 6.853219 3.164380 10.350678 6.722712 16 C 4.748347 6.427496 1.301726 8.885642 6.007471 17 C 6.098386 8.074298 2.308076 7.753211 7.415469 18 C 5.303468 7.402552 1.381215 6.860018 6.611377 19 C 8.298964 10.466010 6.487999 1.157935 9.189704 20 C 5.692424 7.917670 2.466479 5.385868 6.926876 21 C 6.610014 8.854427 3.731794 4.830899 7.808918 22 C 7.331595 9.585832 4.877075 3.508269 8.429491 23 C 7.242144 9.464685 5.082446 2.596090 8.247714 24 C 6.414531 8.593399 4.250725 3.508515 7.415169 25 C 5.583734 7.777368 2.869306 4.832063 6.710100 26 C 3.967590 4.256076 4.434068 11.371716 4.565324 27 C 4.310277 4.309770 5.216403 11.584443 4.639183 28 C 5.374068 4.839002 6.564865 12.913083 5.452581 29 C 6.066472 5.297376 7.223490 13.976970 6.131352 30 C 5.828445 5.249869 6.683812 13.809030 6.074950 31 C 4.846295 4.746975 5.348137 12.568728 5.339817 32 H 2.099642 2.152052 6.401871 9.771584 1.080743 33 H 3.229944 2.150831 6.134016 12.303669 3.150048 34 H 3.215911 4.977414 1.977850 8.181073 4.339038 35 H 5.108563 6.101120 3.321216 10.943589 6.142779 36 H 6.974750 8.973181 3.350915 7.706359 8.280846 37 H 6.980405 9.174057 4.069003 5.637113 8.203887 38 H 8.165869 10.403367 5.836394 3.487675 9.236066 39 H 6.665991 8.739787 4.893264 3.488173 7.545896 40 H 5.160483 7.247111 2.520734 5.647836 6.257340 41 H 4.110045 4.392319 4.984845 10.808157 4.448946 42 H 7.002947 6.004039 8.298574 14.987220 6.939124 43 H 6.625235 5.927517 7.431456 14.701552 6.848201 44 H 3.264339 3.970949 4.034989 10.905899 4.128839 45 H 2.521806 4.196690 2.733842 9.136850 3.756415 46 H 5.583597 6.871989 2.968320 9.612891 6.585089 47 H 6.623976 7.853685 3.464495 10.531337 7.699992 48 H 6.029574 6.830816 4.169385 11.308701 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956871 2.518776 1.506668 2.483359 17 C 7.216341 4.762570 4.810563 3.914175 4.677902 18 C 6.681230 4.355774 4.268531 3.669722 4.344236 19 C 10.415469 8.933344 8.936726 8.922450 9.254782 20 C 7.408738 5.334211 5.287055 4.936521 5.475387 21 C 8.397900 6.367205 6.524133 6.143335 6.765167 22 C 9.284916 7.447082 7.593976 7.342800 7.879506 23 C 9.286119 7.636787 7.628238 7.536891 7.918289 24 C 8.403464 6.804562 6.607653 6.599924 6.859360 25 C 7.418916 5.607421 5.350677 5.237018 5.548720 26 C 3.205141 2.506589 1.523980 2.531173 3.006432 27 C 3.593370 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698875 3.806982 4.768852 4.683663 29 C 4.521239 5.054502 4.348131 5.121317 5.137269 30 C 4.213677 4.367949 3.843130 4.414485 4.679716 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181548 6.618919 7.568534 33 H 1.081515 2.856767 3.538033 4.810386 5.840131 34 H 4.350110 2.645665 1.931016 2.509191 3.071341 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138780 5.719106 5.868513 4.950108 5.679091 37 H 8.633223 6.514481 6.807193 6.304195 7.042455 38 H 10.123811 8.306786 8.554081 8.274228 8.860570 39 H 8.658456 7.269032 6.956798 7.080160 7.202028 40 H 6.865592 5.126958 4.638761 4.612709 4.771592 41 H 3.907219 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099528 5.431069 6.173095 6.106328 43 H 4.866555 5.044453 4.688200 5.085142 5.396906 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001794 4.198311 2.769943 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319304 6.777347 27 C 4.886683 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537700 7.935275 11.943182 8.798841 29 C 6.574812 8.974356 8.560527 12.967550 9.573612 30 C 5.854532 8.179455 7.946961 12.750067 9.092421 31 C 4.506645 6.814093 6.585690 11.490375 7.752082 32 H 6.803342 8.041419 7.146005 9.020335 7.254903 33 H 5.688020 7.593453 7.199364 11.312005 8.078403 34 H 2.488812 4.244438 3.228608 7.126985 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597540 2.150717 41 H 4.924845 7.180330 6.336995 9.863347 6.983872 42 H 7.639942 10.041098 9.638631 13.992606 10.647015 43 H 6.488371 8.720219 8.631105 13.624528 9.850646 44 H 3.342815 5.069566 4.941399 9.816860 6.063088 45 H 2.571806 3.923454 3.505991 8.053135 4.429672 46 H 2.756897 4.791136 4.174006 8.553719 5.068474 47 H 2.695051 4.494716 4.395787 9.426835 5.581149 48 H 3.437681 5.711738 5.399113 10.229164 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038166 9.086517 9.048282 7.955094 6.740165 27 C 8.738884 9.656884 9.422242 8.215517 7.123191 28 C 10.120795 11.042764 10.790437 9.565356 8.493520 29 C 10.854721 11.875767 11.752162 10.585372 9.433396 30 C 10.305488 11.423934 11.461631 10.390991 9.153355 31 C 8.942558 10.082163 10.175550 9.153882 7.886937 32 H 8.055117 8.510759 8.220181 7.432432 6.915381 33 H 9.090220 10.064955 10.129817 9.235343 8.168645 34 H 5.154733 6.041343 5.872638 4.756448 3.573435 35 H 6.798245 8.069777 8.394587 7.545730 6.169668 36 H 2.924831 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129833 8.761525 7.499727 6.508661 42 H 11.934013 12.945457 12.795723 11.609557 10.477813 43 H 11.013553 12.184054 12.307445 11.285924 10.016266 44 H 7.009740 8.170523 8.489855 7.732951 6.498073 45 H 5.365038 6.456341 6.741779 6.029301 4.846820 46 H 6.425261 7.410924 7.280206 6.125156 4.893771 47 H 6.780481 7.934150 8.075850 7.110717 5.798466 48 H 7.825599 8.926432 8.915812 7.805249 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462897 6.244200 7.014384 7.069427 33 H 3.045276 3.540227 3.908250 3.884759 3.429496 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287362 8.326459 9.605254 10.008539 9.167167 37 H 8.326604 9.166124 10.530110 11.147957 10.475004 38 H 10.060475 10.675857 12.061977 12.863594 12.365150 39 H 8.191631 8.269811 9.571498 10.685932 10.631843 40 H 5.930637 6.197852 7.548641 8.540445 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990768 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347395 3.694099 4.800140 5.516433 5.289827 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178191 3.938664 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967819 4.926354 0.000000 35 H 2.796750 7.125198 4.719861 3.514824 0.000000 36 H 7.805890 8.862628 8.517796 5.285145 5.201969 37 H 9.093490 8.520101 9.255209 5.683779 6.805545 38 H 11.009762 9.279376 10.905224 7.065401 8.938873 39 H 9.467416 7.467751 9.521349 5.037070 8.088456 40 H 7.143362 6.521104 7.581788 2.782656 5.628293 41 H 3.371846 5.124632 4.129524 3.185817 4.516368 42 H 3.388286 7.772687 4.646774 6.937084 6.028554 43 H 2.134558 7.862621 3.941959 6.556737 4.534210 44 H 2.799890 5.165123 2.693944 3.631326 2.579787 45 H 4.099204 4.604732 3.798467 2.526325 3.094641 46 H 4.288391 7.320201 6.177629 2.623584 3.062939 47 H 4.441998 8.546108 6.759280 3.893381 2.514762 48 H 3.111579 7.776574 5.647247 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866413 10.171785 7.449302 5.535802 42 H 11.070750 12.231041 13.937629 11.671102 9.565534 43 H 9.656050 11.097373 13.092060 11.581023 9.260688 44 H 5.955564 7.009266 8.973145 8.261335 6.070361 45 H 4.829150 5.474931 7.277802 6.601013 4.538347 46 H 5.804342 6.860894 8.438120 6.353291 4.009185 47 H 5.388501 6.968756 8.867406 7.527493 5.133051 48 H 6.710702 8.105400 9.918127 8.070740 5.680619 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479419 6.126624 4.755405 4.377775 47 H 4.895916 6.910536 6.020038 4.915171 4.848636 48 H 3.518309 5.183449 4.621825 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904628589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1481. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000076 -0.000002955 -0.000001234 2 9 -0.000000975 -0.000001316 -0.000000264 3 9 0.000001024 0.000002852 0.000000882 4 8 0.000000413 0.000000833 0.000000225 5 7 -0.000001946 0.000000776 0.000000825 6 7 -0.000002039 0.000001378 0.000001174 7 7 -0.000002939 0.000002134 0.000001682 8 7 0.000000610 -0.000000857 -0.000000540 9 7 0.000001331 0.000001244 0.000000196 10 6 -0.000002612 0.000002220 0.000001660 11 6 -0.000002510 0.000001223 0.000001153 12 6 -0.000001463 -0.000000280 0.000000295 13 6 -0.000000077 0.000000000 -0.000000011 14 6 0.000000513 -0.000001123 -0.000000597 15 6 0.000001854 -0.000000862 -0.000000865 16 6 0.000000416 -0.000001495 -0.000000781 17 6 0.000000163 -0.000002635 -0.000001144 18 6 0.000000441 -0.000001504 -0.000000681 19 6 0.000000961 0.000000885 -0.000000164 20 6 0.000000630 -0.000000911 -0.000000572 21 6 0.000000208 -0.000001454 -0.000000613 22 6 0.000000488 -0.000000937 -0.000000488 23 6 0.000001022 0.000000186 -0.000000138 24 6 0.000001395 0.000000734 0.000000067 25 6 0.000001209 0.000000190 -0.000000249 26 6 -0.000000031 0.000000393 0.000000176 27 6 0.000000475 0.000001467 0.000000456 28 6 0.000000520 0.000001822 0.000000628 29 6 0.000000065 0.000001160 0.000000458 30 6 -0.000000441 0.000000101 0.000000153 31 6 -0.000000465 -0.000000285 0.000000048 32 1 -0.000002797 0.000002921 0.000001976 33 1 -0.000002570 0.000000785 0.000001054 34 1 0.000000505 0.000000554 0.000000097 35 1 0.000000120 -0.000001741 -0.000000745 36 1 0.000000031 -0.000003275 -0.000001355 37 1 -0.000000286 -0.000002261 -0.000000853 38 1 0.000000044 -0.000001272 -0.000000564 39 1 0.000001813 0.000001600 0.000000135 40 1 0.000001528 0.000000584 -0.000000201 41 1 0.000000853 0.000002001 0.000000581 42 1 0.000000110 0.000001483 0.000000575 43 1 -0.000000809 -0.000000464 0.000000031 44 1 -0.000001830 -0.000000893 0.000000144 45 1 -0.000001462 -0.000000563 0.000000175 46 1 0.000002239 -0.000000203 -0.000000711 47 1 0.000002267 -0.000001624 -0.000001298 48 1 0.000001929 -0.000000614 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001241 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 0.000000038 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= 2.73D-12 DEPred=-6.79D-12 R=-4.02D-01 Trust test=-4.02D-01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.39967510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63227 0.36773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.353316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.947801 6.665221 2 9 0 -2.011080 10.803305 2.889627 3 9 0 2.350918 9.528672 -0.057000 4 8 0 1.107008 8.410692 4.442767 5 7 0 1.134005 11.171111 5.057324 6 7 0 2.182997 10.901947 5.860197 7 7 0 2.700914 12.556612 4.412179 8 7 0 -0.483141 7.355960 6.490741 9 7 0 3.712774 4.224516 12.038982 10 6 0 3.095360 11.756910 5.438413 11 6 0 1.461361 12.153697 4.199006 12 6 0 -0.086773 10.393092 5.138057 13 6 0 -0.044955 9.172880 4.182940 14 6 0 -1.330290 8.308147 4.366303 15 6 0 -1.303751 7.079570 3.447137 16 6 0 -1.463346 7.861022 5.798931 17 6 0 -2.194678 7.256114 8.036020 18 6 0 -0.876025 7.013153 7.769757 19 6 0 2.938095 4.697860 11.320210 20 6 0 0.107443 6.424297 8.696808 21 6 0 -0.143030 6.371685 10.074289 22 6 0 0.779575 5.803388 10.938317 23 6 0 1.975748 5.285414 10.427486 24 6 0 2.242395 5.340037 9.055146 25 6 0 1.310147 5.907425 8.199185 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175562 9.352820 1.966129 28 6 0 1.266254 9.841959 0.672075 29 6 0 0.287209 10.640520 0.103486 30 6 0 -0.829293 10.957362 0.870828 31 6 0 -0.919824 10.467447 2.162864 32 1 0 4.075972 11.809845 5.889637 33 1 0 0.773234 12.537881 3.458359 34 1 0 0.973104 7.974689 5.303974 35 1 0 -2.195475 8.928519 4.118938 36 1 0 -2.751181 7.051691 8.938606 37 1 0 -1.057138 6.792139 10.479402 38 1 0 0.584339 5.765794 12.003939 39 1 0 3.171370 4.937318 8.667611 40 1 0 1.505785 5.947205 7.133924 41 1 0 1.965740 8.735892 2.374013 42 1 0 0.400650 11.001997 -0.911397 43 1 0 -1.628455 11.578218 0.483468 44 1 0 -0.935157 11.038188 4.903922 45 1 0 -0.171139 10.053140 6.171765 46 1 0 -0.415909 6.478994 3.655719 47 1 0 -2.191695 6.465512 3.611384 48 1 0 -1.283289 7.386200 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828584 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660343 4.226028 4.800530 0.000000 5 N 5.455344 3.837414 5.507702 2.828131 0.000000 6 N 5.988043 5.140457 6.076783 3.061570 1.348124 7 N 7.641834 5.253107 5.409665 4.441861 2.188842 8 N 2.555499 5.214096 7.458249 2.799148 4.384657 9 N 9.343796 12.639369 13.277857 9.056299 10.180804 10 C 7.260749 5.786311 5.976521 4.017715 2.082138 11 C 6.583846 3.949161 5.078942 3.767635 1.345119 12 C 4.072413 2.987753 5.803290 2.416289 1.449873 13 C 4.022153 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723319 3.831101 5.624383 2.928297 5.027530 16 C 1.734084 4.173858 7.184816 2.957708 4.272342 17 C 1.716941 6.253129 9.556355 5.014544 5.939694 18 C 2.539520 6.282457 8.831710 4.117571 5.355943 19 C 8.188671 11.525863 12.374265 8.027279 9.185938 20 C 3.984498 7.575434 9.555076 4.800183 6.068931 21 C 4.696625 8.645705 10.900887 6.118348 7.059408 22 C 6.071652 9.877668 11.715112 7.006954 7.970204 23 C 6.755330 10.156831 11.316820 6.807270 8.011778 24 C 6.293539 9.271082 10.029339 5.656152 7.156293 25 C 4.977573 7.949314 9.075308 4.518660 6.132594 26 C 5.240894 2.369221 3.620487 2.355820 2.961571 27 C 6.417438 3.620973 2.346366 2.650668 3.586557 28 C 7.575784 4.072179 1.343947 4.036336 4.584162 29 C 7.801998 3.615414 2.349650 4.947077 5.053623 30 C 6.869155 2.344334 3.607736 4.795158 4.628928 31 C 5.549282 1.353449 4.062862 3.679165 3.618185 32 H 8.066256 6.860421 6.598640 4.739453 3.123442 33 H 6.731455 3.329356 4.888985 4.256073 2.134223 34 H 4.164958 4.768174 5.749198 0.974528 3.209959 35 H 2.834521 2.249451 6.202284 3.358483 4.122526 36 H 2.452788 7.156291 10.634273 6.078246 6.865030 37 H 4.417687 8.637369 11.406981 6.613940 7.305850 38 H 6.771034 10.732353 12.757206 8.027452 8.819016 39 H 7.120635 9.728961 9.893053 5.845957 7.486334 40 H 4.918575 7.346026 8.077780 3.670165 5.633798 41 H 6.582428 4.511668 2.585862 2.263387 3.717826 42 H 8.834457 4.505964 2.589252 5.990065 6.015982 43 H 7.292126 2.556657 4.508675 5.761253 5.358832 44 H 4.094502 2.295684 6.139028 3.359589 2.079094 45 H 3.531376 3.836738 6.740426 2.705685 2.048228 46 H 4.207414 4.672380 5.544380 2.582669 5.136408 47 H 3.481101 4.401136 6.593582 3.918720 5.940849 48 H 4.619294 3.528035 4.881537 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481060 6.442469 0.000000 9 N 9.225274 11.340891 7.628540 0.000000 10 C 1.319571 1.359510 5.769005 10.034225 0.000000 11 C 2.201634 1.320710 5.661396 11.375675 2.088905 12 C 2.435627 3.602626 3.348288 10.005531 3.475080 13 C 3.281256 4.363713 2.969705 10.016198 4.256173 14 C 4.615486 5.856805 2.477410 10.048807 5.712247 15 C 5.708838 6.853221 3.164382 10.350683 6.722713 16 C 4.748347 6.427496 1.301726 8.885641 6.007472 17 C 6.098389 8.074300 2.308076 7.753211 7.415472 18 C 5.303466 7.402551 1.381215 6.860018 6.611376 19 C 8.298952 10.465999 6.487998 1.157935 9.189693 20 C 5.692420 7.917666 2.466479 5.385868 6.926871 21 C 6.610011 8.854424 3.731794 4.830898 7.808915 22 C 7.331589 9.585826 4.877075 3.508269 8.429485 23 C 7.242135 9.464676 5.082446 2.596090 8.247705 24 C 6.414520 8.593389 4.250725 3.508515 7.415157 25 C 5.583725 7.777361 2.869306 4.832063 6.710091 26 C 3.967590 4.256077 4.434067 11.371714 4.565324 27 C 4.310276 4.309773 5.216402 11.584442 4.639184 28 C 5.374068 4.839005 6.564865 12.913082 5.452582 29 C 6.066472 5.297378 7.223490 13.976969 6.131353 30 C 5.828444 5.249869 6.683811 13.809027 6.074950 31 C 4.846294 4.746975 5.348136 12.568725 5.339817 32 H 2.099642 2.152052 6.401869 9.771569 1.080743 33 H 3.229944 2.150831 6.134014 12.303659 3.150048 34 H 3.215908 4.977413 1.977850 8.181071 4.339037 35 H 5.108563 6.101120 3.321216 10.943588 6.142780 36 H 6.974754 8.973184 3.350915 7.706359 8.280850 37 H 6.980405 9.174056 4.069003 5.637112 8.203887 38 H 8.165865 10.403361 5.836394 3.487674 9.236061 39 H 6.665977 8.739775 4.893265 3.488172 7.545882 40 H 5.160471 7.247102 2.520734 5.647836 6.257330 41 H 4.110045 4.392323 4.984845 10.808157 4.448948 42 H 7.002946 6.004041 8.298574 14.987219 6.939124 43 H 6.625234 5.927517 7.431455 14.701549 6.848200 44 H 3.264339 3.970949 4.034986 10.905891 4.128838 45 H 2.521806 4.196690 2.733838 9.136841 3.756415 46 H 5.583597 6.871991 2.968323 9.612897 6.585090 47 H 6.623975 7.853687 3.464499 10.531344 7.699992 48 H 6.029573 6.830817 4.169387 11.308706 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956871 2.518776 1.506668 2.483359 17 C 7.216343 4.762571 4.810564 3.914175 4.677902 18 C 6.681229 4.355772 4.268530 3.669722 4.344237 19 C 10.415459 8.933337 8.936723 8.922450 9.254787 20 C 7.408734 5.334207 5.287054 4.936521 5.475390 21 C 8.397897 6.367202 6.524132 6.143335 6.765169 22 C 9.284910 7.447077 7.593974 7.342800 7.879509 23 C 9.286111 7.636781 7.628236 7.536892 7.918293 24 C 8.403455 6.804555 6.607651 6.599925 6.859365 25 C 7.418909 5.607415 5.350675 5.237018 5.548725 26 C 3.205142 2.506589 1.523980 2.531172 3.006432 27 C 3.593373 3.568863 2.536984 3.623737 3.675329 28 C 4.221545 4.698875 3.806982 4.768851 4.683662 29 C 4.521241 5.054502 4.348131 5.121316 5.137268 30 C 4.213678 4.367949 3.843130 4.414485 4.679716 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181548 6.618920 7.568535 33 H 1.081515 2.856767 3.538034 4.810387 5.840133 34 H 4.350109 2.645664 1.931016 2.509192 3.071343 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138782 5.719109 5.868514 4.950107 5.679089 37 H 8.633221 6.514479 6.807193 6.304195 7.042456 38 H 10.123806 8.306781 8.554080 8.274228 8.860573 39 H 8.658445 7.269024 6.956795 7.080161 7.202034 40 H 6.865585 5.126952 4.638758 4.612710 4.771597 41 H 3.907222 3.820872 2.739721 3.875049 3.818975 42 H 5.344880 6.099528 5.431068 6.173095 6.106328 43 H 4.866555 5.044453 4.688199 5.085142 5.396906 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001796 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438154 2.789778 24 C 5.539930 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758707 10.319302 6.777346 27 C 4.886683 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537701 7.935275 11.943182 8.798841 29 C 6.574812 8.974356 8.560527 12.967548 9.573612 30 C 5.854532 8.179455 7.946960 12.750065 9.092420 31 C 4.506645 6.814094 6.585690 11.490373 7.752081 32 H 6.803343 8.041422 7.146004 9.020322 7.254899 33 H 5.688021 7.593454 7.199363 11.311996 8.078400 34 H 2.488813 4.244440 3.228608 7.126984 3.829413 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734847 2.724670 4.588556 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597539 2.150717 41 H 4.924845 7.180331 6.336995 9.863348 6.983873 42 H 7.639942 10.041098 9.638631 13.992605 10.647014 43 H 6.488370 8.720219 8.631105 13.624525 9.850644 44 H 3.342814 5.069567 4.941397 9.816852 6.063084 45 H 2.571806 3.923456 3.505989 8.053126 4.429667 46 H 2.756897 4.791135 4.174007 8.553725 5.068478 47 H 2.695051 4.494715 4.395789 9.426841 5.581153 48 H 3.437681 5.711738 5.399114 10.229168 6.520907 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038166 9.086516 9.048281 7.955092 6.740164 27 C 8.738884 9.656885 9.422242 8.215517 7.123191 28 C 10.120796 11.042764 10.790437 9.565356 8.493520 29 C 10.854721 11.875767 11.752161 10.585372 9.433395 30 C 10.305487 11.423932 11.461629 10.390989 9.153354 31 C 8.942556 10.082161 10.175548 9.153880 7.886935 32 H 8.055114 8.510753 8.220170 7.432419 6.915371 33 H 9.090217 10.064949 10.129810 9.235335 8.168639 34 H 5.154734 6.041343 5.872637 4.756446 3.573434 35 H 6.798244 8.069776 8.394586 7.545730 6.169668 36 H 2.924831 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326502 9.129834 8.761525 7.499727 6.508661 42 H 11.934013 12.945457 12.795723 11.609556 10.477813 43 H 11.013551 12.184052 12.307443 11.285922 10.016265 44 H 7.009736 8.170517 8.489848 7.732944 6.498067 45 H 5.365034 6.456335 6.741772 6.029293 4.846813 46 H 6.425264 7.410928 7.280212 6.125163 4.893776 47 H 6.780484 7.934154 8.075856 7.110724 5.798472 48 H 7.825601 8.926435 8.915816 7.805254 6.523439 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244201 7.014384 7.069427 33 H 3.045278 3.540231 3.908254 3.884762 3.429497 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066064 36 H 7.287362 8.326460 9.605254 10.008539 9.167167 37 H 8.326604 9.166125 10.530110 11.147957 10.475003 38 H 10.060474 10.675857 12.061977 12.863593 12.365148 39 H 8.191629 8.269810 9.571497 10.685931 10.631841 40 H 5.930636 6.197851 7.548641 8.540445 8.353480 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347395 3.694099 4.800139 5.516433 5.289828 47 H 4.007578 4.730944 5.656620 5.990076 5.435393 48 H 2.667837 3.178190 3.938663 4.280921 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967817 4.926354 0.000000 35 H 2.796750 7.125198 4.719861 3.514824 0.000000 36 H 7.805891 8.862632 8.517798 5.285146 5.201969 37 H 9.093489 8.520102 9.255207 5.683781 6.805544 38 H 11.009760 9.279372 10.905218 7.065401 8.938872 39 H 9.467414 7.467735 9.521340 5.037067 8.088456 40 H 7.143361 6.521093 7.581782 2.782653 5.628294 41 H 3.371846 5.124634 4.129528 3.185817 4.516368 42 H 3.388286 7.772688 4.646776 6.937084 6.028553 43 H 2.134559 7.862621 3.941959 6.556737 4.534210 44 H 2.799890 5.165123 2.693943 3.631325 2.579788 45 H 4.099203 4.604732 3.798467 2.526323 3.094641 46 H 4.288391 7.320202 6.177631 2.623586 3.062939 47 H 4.441998 8.546109 6.759282 3.893383 2.514762 48 H 3.111580 7.776574 5.647249 3.725145 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304605 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866415 10.171787 7.449301 5.535801 42 H 11.070751 12.231041 13.937628 11.671101 9.565534 43 H 9.656050 11.097371 13.092058 11.581021 9.260687 44 H 5.955566 7.009264 8.973140 8.261327 6.070355 45 H 4.829153 5.474930 7.277798 6.601003 4.538339 46 H 5.804341 6.860895 8.438124 6.353298 4.009191 47 H 5.388499 6.968757 8.867410 7.527501 5.133058 48 H 6.710701 8.105401 9.918130 8.070746 5.680623 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522586 6.479419 6.126624 4.755405 4.377775 47 H 4.895915 6.910536 6.020038 4.915171 4.848636 48 H 3.518307 5.183448 4.621826 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905374744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000005 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2614 502. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000002901 -0.000001216 2 9 -0.000000993 -0.000001321 -0.000000278 3 9 0.000001028 0.000002872 0.000000898 4 8 0.000000434 0.000000868 0.000000225 5 7 -0.000002005 0.000000731 0.000000849 6 7 -0.000002065 0.000001434 0.000001168 7 7 -0.000002890 0.000002127 0.000001665 8 7 0.000000581 -0.000000927 -0.000000519 9 7 0.000001256 0.000001247 0.000000125 10 6 -0.000002610 0.000002241 0.000001653 11 6 -0.000002527 0.000001161 0.000001192 12 6 -0.000001376 -0.000000277 0.000000277 13 6 -0.000000111 -0.000000009 0.000000022 14 6 0.000000539 -0.000001110 -0.000000608 15 6 0.000001826 -0.000000864 -0.000000864 16 6 0.000000434 -0.000001543 -0.000000732 17 6 0.000000196 -0.000002605 -0.000001117 18 6 0.000000463 -0.000001496 -0.000000746 19 6 0.000001273 0.000000724 0.000000131 20 6 0.000000629 -0.000000904 -0.000000544 21 6 0.000000210 -0.000001396 -0.000000679 22 6 0.000000307 -0.000000830 -0.000000448 23 6 0.000000927 0.000000227 -0.000000217 24 6 0.000001371 0.000000732 -0.000000164 25 6 0.000001166 0.000000183 -0.000000263 26 6 -0.000000005 0.000000379 0.000000165 27 6 0.000000501 0.000001466 0.000000473 28 6 0.000000510 0.000001827 0.000000607 29 6 0.000000078 0.000001157 0.000000448 30 6 -0.000000452 0.000000075 0.000000167 31 6 -0.000000489 -0.000000262 0.000000019 32 1 -0.000002791 0.000002929 0.000001981 33 1 -0.000002567 0.000000799 0.000001034 34 1 0.000000488 0.000000549 0.000000089 35 1 0.000000116 -0.000001735 -0.000000750 36 1 0.000000035 -0.000003262 -0.000001354 37 1 -0.000000257 -0.000002241 -0.000000847 38 1 0.000000064 -0.000001265 -0.000000517 39 1 0.000001838 0.000001551 0.000000139 40 1 0.000001524 0.000000563 -0.000000181 41 1 0.000000856 0.000002019 0.000000591 42 1 0.000000111 0.000001479 0.000000578 43 1 -0.000000819 -0.000000477 0.000000031 44 1 -0.000001851 -0.000000898 0.000000135 45 1 -0.000001468 -0.000000568 0.000000179 46 1 0.000002253 -0.000000201 -0.000000705 47 1 0.000002273 -0.000001626 -0.000001298 48 1 0.000001934 -0.000000623 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000031 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= 7.73D-12 DEPred=-2.35D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.47409751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 -0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 -0.00000 0.00000 0.00001 0.00001 1.23792 D6 -0.88182 0.00000 0.00000 0.00001 0.00001 -0.88181 D7 -2.98005 -0.00000 0.00000 0.00001 0.00001 -2.98004 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 -0.00000 -0.00000 3.08477 D10 -0.00741 0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D12 -3.07927 -0.00000 0.00000 0.00000 0.00000 -3.07927 D13 0.07109 -0.00000 0.00000 0.00001 0.00001 0.07109 D14 -1.57164 -0.00000 0.00000 0.00000 0.00000 -1.57164 D15 2.57336 -0.00000 0.00000 0.00000 0.00000 2.57337 D16 0.52075 -0.00000 0.00000 0.00000 0.00000 0.52076 D17 1.49334 -0.00000 0.00000 -0.00000 -0.00000 1.49334 D18 -0.64484 -0.00000 0.00000 -0.00000 -0.00000 -0.64484 D19 -2.69745 -0.00000 0.00000 -0.00000 -0.00000 -2.69745 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 0.00000 0.00000 0.00000 0.00502 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D30 0.94849 -0.00000 0.00000 0.00000 0.00000 0.94850 D31 3.07546 0.00000 0.00000 0.00000 0.00000 3.07546 D32 -1.09210 0.00000 0.00000 0.00000 0.00000 -1.09210 D33 3.06904 -0.00000 0.00000 0.00000 0.00000 3.06905 D34 -1.08718 0.00000 0.00000 0.00000 0.00000 -1.08718 D35 1.02845 -0.00000 0.00000 0.00000 0.00000 1.02845 D36 -1.10900 -0.00000 0.00000 0.00000 0.00000 -1.10900 D37 1.01796 0.00000 0.00000 0.00000 0.00000 1.01797 D38 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 D39 -1.01008 -0.00000 0.00000 0.00000 0.00000 -1.01008 D40 1.11298 -0.00000 0.00000 -0.00000 -0.00000 1.11298 D41 -3.10543 -0.00000 0.00000 0.00000 0.00000 -3.10543 D42 -3.12566 -0.00000 0.00000 0.00000 0.00000 -3.12566 D43 -1.00260 -0.00000 0.00000 0.00000 0.00000 -1.00260 D44 1.06218 -0.00000 0.00000 0.00000 0.00000 1.06218 D45 1.05311 -0.00000 0.00000 0.00000 0.00000 1.05311 D46 -3.10702 -0.00000 0.00000 0.00000 0.00000 -3.10702 D47 -1.04224 -0.00000 0.00000 0.00000 0.00000 -1.04224 D48 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D49 -3.13077 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D50 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 D51 -1.06181 -0.00000 0.00000 -0.00000 -0.00000 -1.06181 D52 -2.12289 -0.00000 0.00000 -0.00000 -0.00000 -2.12289 D53 1.05025 -0.00000 0.00000 -0.00000 -0.00000 1.05024 D54 1.01287 0.00000 0.00000 -0.00000 -0.00000 1.01286 D55 3.10672 0.00000 0.00000 -0.00000 -0.00000 3.10671 D56 -1.08303 0.00000 0.00000 -0.00000 -0.00000 -1.08303 D57 -1.11985 0.00000 0.00000 -0.00000 -0.00000 -1.11985 D58 0.97400 0.00000 0.00000 -0.00000 -0.00000 0.97400 D59 3.06745 0.00000 0.00000 -0.00000 -0.00000 3.06744 D60 3.09463 -0.00000 0.00000 -0.00000 -0.00000 3.09463 D61 -1.09471 -0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99873 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.35103 -0.00000 0.00000 -0.00002 -0.00002 2.35101 D64 -0.81295 -0.00000 0.00000 -0.00002 -0.00002 -0.81297 D65 -1.79299 -0.00000 0.00000 -0.00002 -0.00002 -1.79301 D66 1.32621 -0.00000 0.00000 -0.00002 -0.00002 1.32619 D67 0.28802 -0.00000 0.00000 -0.00002 -0.00002 0.28800 D68 -2.87596 -0.00000 0.00000 -0.00002 -0.00002 -2.87598 D69 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D71 3.10505 -0.00000 0.00000 -0.00000 -0.00000 3.10505 D72 -0.02256 0.00000 0.00000 0.00000 0.00000 -0.02256 D73 2.86169 -0.00000 0.00000 -0.00001 -0.00001 2.86168 D74 -0.28105 -0.00000 0.00000 -0.00001 -0.00001 -0.28106 D75 -0.29455 -0.00000 0.00000 -0.00001 -0.00001 -0.29456 D76 2.84590 -0.00000 0.00000 -0.00001 -0.00001 2.84588 D77 3.12913 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D78 -0.03075 -0.00000 0.00000 -0.00000 -0.00000 -0.03075 D79 -0.01132 -0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11199 0.00000 0.00000 -0.00000 -0.00000 3.11199 D81 -3.13256 0.00000 0.00000 0.00000 0.00000 -3.13256 D82 0.00115 0.00000 0.00000 0.00000 0.00000 0.00116 D83 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D84 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 0.00000 0.00000 0.00000 -3.11656 D88 0.01583 -0.00000 0.00000 0.00000 0.00000 0.01583 D89 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D92 -3.13151 -0.00000 0.00000 0.00000 0.00000 -3.13151 D93 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.605639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947829 6.665233 2 9 0 -2.011084 10.803292 2.889615 3 9 0 2.350934 9.528676 -0.056989 4 8 0 1.107015 8.410707 4.442778 5 7 0 1.133989 11.171131 5.057321 6 7 0 2.182985 10.901977 5.860193 7 7 0 2.700888 12.556639 4.412167 8 7 0 -0.483138 7.355957 6.490743 9 7 0 3.712759 4.224463 12.038968 10 6 0 3.095341 11.756944 5.438404 11 6 0 1.461337 12.153714 4.198997 12 6 0 -0.086782 10.393102 5.138055 13 6 0 -0.044953 9.172886 4.182943 14 6 0 -1.330283 8.308146 4.366306 15 6 0 -1.303733 7.079565 3.447147 16 6 0 -1.463341 7.861027 5.798936 17 6 0 -2.194668 7.256140 8.036031 18 6 0 -0.876019 7.013161 7.769762 19 6 0 2.938084 4.697819 11.320201 20 6 0 0.107445 6.424294 8.696810 21 6 0 -0.143015 6.371704 10.074294 22 6 0 0.779586 5.803394 10.938318 23 6 0 1.975742 5.285387 10.427480 24 6 0 2.242376 5.339990 9.055137 25 6 0 1.310133 5.907390 8.199180 26 6 0 0.061344 9.664371 2.744312 27 6 0 1.175572 9.352825 1.966136 28 6 0 1.266264 9.841958 0.672079 29 6 0 0.287217 10.640510 0.103483 30 6 0 -0.829291 10.957347 0.870820 31 6 0 -0.919824 10.467438 2.162857 32 1 0 4.075953 11.809887 5.889626 33 1 0 0.773207 12.537893 3.458350 34 1 0 0.973107 7.974699 5.303981 35 1 0 -2.195470 8.928512 4.118935 36 1 0 -2.751169 7.051726 8.938621 37 1 0 -1.057109 6.792184 10.479412 38 1 0 0.584360 5.765816 12.003944 39 1 0 3.171337 4.937245 8.667597 40 1 0 1.505760 5.947154 7.133916 41 1 0 1.965753 8.735905 2.374026 42 1 0 0.400659 11.001983 -0.911401 43 1 0 -1.628457 11.578195 0.483454 44 1 0 -0.935171 11.038189 4.903917 45 1 0 -0.171147 10.053153 6.171764 46 1 0 -0.415887 6.478996 3.655734 47 1 0 -2.191673 6.465501 3.611395 48 1 0 -1.283271 7.386189 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660338 4.226029 4.800530 0.000000 5 N 5.455323 3.837413 5.507701 2.828132 0.000000 6 N 5.988026 5.140456 6.076776 3.061569 1.348124 7 N 7.641813 5.253101 5.409656 4.441860 2.188842 8 N 2.555499 5.214102 7.458248 2.799150 4.384672 9 N 9.343795 12.639385 13.277855 9.056304 10.180847 10 C 7.260731 5.786308 5.976510 4.017713 2.082139 11 C 6.583824 3.949156 5.078940 3.767636 1.345119 12 C 4.072393 2.987755 5.803290 2.416288 1.449872 13 C 4.022145 2.862970 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882736 2.440653 3.840159 15 C 3.723332 3.831101 5.624385 2.928298 5.027531 16 C 1.734084 4.173858 7.184817 2.957709 4.272342 17 C 1.716941 6.253127 9.556354 5.014540 5.939683 18 C 2.539520 6.282460 8.831708 4.117570 5.355949 19 C 8.188670 11.525877 12.374262 8.027284 9.185978 20 C 3.984497 7.575441 9.555073 4.800184 6.068948 21 C 4.696626 8.645708 10.900878 6.118340 7.059409 22 C 6.071652 9.877674 11.715103 7.006949 7.970215 23 C 6.755329 10.156844 11.316818 6.807274 8.011813 24 C 6.293538 9.271098 10.029343 5.656165 7.156344 25 C 4.977572 7.949329 9.075313 4.518673 6.132640 26 C 5.240889 2.369222 3.620487 2.355820 2.961571 27 C 6.417435 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584162 29 C 7.801996 3.615414 2.349650 4.947077 5.053621 30 C 6.869151 2.344334 3.607736 4.795158 4.628927 31 C 5.549277 1.353449 4.062862 3.679165 3.618184 32 H 8.066239 6.860417 6.598625 4.739451 3.123443 33 H 6.731432 3.329351 4.888989 4.256077 2.134223 34 H 4.164952 4.768176 5.749196 0.974528 3.209969 35 H 2.834520 2.249451 6.202284 3.358483 4.122525 36 H 2.452789 7.156287 10.634271 6.078241 6.865016 37 H 4.417689 8.637365 11.406967 6.613925 7.305831 38 H 6.771035 10.732357 12.757194 8.027443 8.819019 39 H 7.120633 9.728981 9.893063 5.845978 7.486402 40 H 4.918573 7.346044 8.077793 3.670193 5.633861 41 H 6.582426 4.511668 2.585862 2.263386 3.717825 42 H 8.834455 4.505964 2.589251 5.990065 6.015981 43 H 7.292120 2.556656 4.508676 5.761253 5.358831 44 H 4.094476 2.295686 6.139031 3.359589 2.079094 45 H 3.531354 3.836741 6.740425 2.705683 2.048229 46 H 4.207427 4.672379 5.544381 2.582668 5.136408 47 H 3.481121 4.401138 6.593585 3.918720 5.940849 48 H 4.619306 3.528036 4.881541 3.307604 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481078 6.442483 0.000000 9 N 9.225328 11.340950 7.628539 0.000000 10 C 1.319571 1.359510 5.769022 10.034288 0.000000 11 C 2.201634 1.320710 5.661409 11.375723 2.088905 12 C 2.435627 3.602626 3.348299 10.005559 3.475080 13 C 3.281255 4.363711 2.969710 10.016208 4.256170 14 C 4.615486 5.856802 2.477408 10.048805 5.712246 15 C 5.708838 6.853218 3.164371 10.350662 6.722711 16 C 4.748349 6.427496 1.301726 8.885641 6.007473 17 C 6.098381 8.074290 2.308077 7.753210 7.415464 18 C 5.303476 7.402558 1.381215 6.860018 6.611385 19 C 8.299002 10.466052 6.487998 1.157935 9.189750 20 C 5.692443 7.917687 2.466479 5.385867 6.926896 21 C 6.610015 8.854428 3.731793 4.830899 7.808921 22 C 7.331605 9.585842 4.877074 3.508269 8.429504 23 C 7.242178 9.464721 5.082445 2.596090 8.247753 24 C 6.414585 8.593453 4.250726 3.508514 7.415228 25 C 5.583783 7.777415 2.869307 4.832063 6.710152 26 C 3.967586 4.256071 4.434070 11.371722 4.565318 27 C 4.310271 4.309766 5.216403 11.584445 4.639176 28 C 5.374062 4.838997 6.564865 12.913085 5.452572 29 C 6.066466 5.297369 7.223491 13.976974 6.131343 30 C 5.828441 5.249861 6.683814 13.809036 6.074942 31 C 4.846291 4.746969 5.348140 12.568736 5.339811 32 H 2.099642 2.152052 6.401886 9.771642 1.080743 33 H 3.229944 2.150830 6.134025 12.303702 3.150048 34 H 3.215919 4.977422 1.977851 8.181077 4.339047 35 H 5.108563 6.101116 3.321217 10.943590 6.142777 36 H 6.974742 8.973170 3.350915 7.706357 8.280838 37 H 6.980387 9.174037 4.069001 5.637113 8.203868 38 H 8.165869 10.403367 5.836393 3.487675 9.236068 39 H 6.666063 8.739861 4.893266 3.488172 7.545976 40 H 5.160550 7.247175 2.520736 5.647836 6.257411 41 H 4.110039 4.392317 4.984845 10.808157 4.448939 42 H 7.002941 6.004031 8.298574 14.987223 6.939114 43 H 6.625231 5.927509 7.431458 14.701560 6.848193 44 H 3.264340 3.970949 4.034994 10.905919 4.128840 45 H 2.521808 4.196691 2.733852 9.136872 3.756417 46 H 5.583595 6.871988 2.968309 9.612869 6.585087 47 H 6.623975 7.853684 3.464484 10.531313 7.699991 48 H 6.029573 6.830815 4.169378 11.308685 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754948 2.547338 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483358 17 C 7.216332 4.762561 4.810560 3.914175 4.677906 18 C 6.681234 4.355775 4.268531 3.669721 4.344232 19 C 10.415502 8.933363 8.936732 8.922448 9.254767 20 C 7.408751 5.334219 5.287057 4.936520 5.475378 21 C 8.397899 6.367202 6.524128 6.143333 6.765162 22 C 9.284923 7.447084 7.593974 7.342798 7.879498 23 C 9.286147 7.636804 7.628243 7.536890 7.918275 24 C 8.403509 6.804590 6.607665 6.599923 6.859342 25 C 7.418955 5.607447 5.350690 5.237017 5.548703 26 C 3.205140 2.506590 1.523980 2.531173 3.006433 27 C 3.593371 3.568863 2.536984 3.623738 3.675331 28 C 4.221542 4.698875 3.806982 4.768852 4.683664 29 C 4.521237 5.054503 4.348132 5.121317 5.137270 30 C 4.213673 4.367950 3.843130 4.414485 4.679717 31 C 3.557995 3.090516 2.553823 3.112266 3.643414 32 H 3.132516 4.460998 5.181545 6.618919 7.568533 33 H 1.081515 2.856767 3.538035 4.810385 5.840133 34 H 4.350118 2.645669 1.931016 2.509189 3.071336 35 H 4.876534 2.762281 2.165304 1.092975 2.159884 36 H 8.138767 5.719095 5.868509 4.950108 5.679096 37 H 8.633203 6.514464 6.807182 6.304192 7.042454 38 H 10.123809 8.306782 8.554075 8.274225 8.860564 39 H 8.658517 7.269070 6.956817 7.080160 7.202006 40 H 6.865647 5.126997 4.638782 4.612709 4.771569 41 H 3.907221 3.820871 2.739721 3.875049 3.818978 42 H 5.344876 6.099529 5.431069 6.173096 6.106329 43 H 4.866550 5.044454 4.688200 5.085142 5.396906 44 H 2.735793 1.091203 2.188983 2.810386 4.234232 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001794 4.198310 2.769942 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239774 2.812165 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487246 3.722104 1.400458 26 C 3.861015 6.236302 5.758707 10.319309 6.777348 27 C 4.886683 7.252464 6.585220 10.595945 7.417490 28 C 6.136733 8.537699 7.935274 11.943184 8.798840 29 C 6.574812 8.974355 8.560526 12.967553 9.573613 30 C 5.854532 8.179453 7.946961 12.750073 9.092423 31 C 4.506645 6.814091 6.585691 11.490383 7.752085 32 H 6.803345 8.041416 7.146015 9.020388 7.254926 33 H 5.688019 7.593442 7.199367 11.312035 8.078415 34 H 2.488811 4.244435 3.228606 7.126989 3.829414 35 H 2.120834 4.259163 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673601 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597539 2.150717 41 H 4.924845 7.180328 6.336993 9.863347 6.983871 42 H 7.639942 10.041097 9.638631 13.992609 10.647015 43 H 6.488370 8.720217 8.631106 13.624535 9.850648 44 H 3.342810 5.069553 4.941398 9.816878 6.063094 45 H 2.571805 3.923444 3.505994 8.053155 4.429682 46 H 2.756897 4.791140 4.174000 8.553699 5.068463 47 H 2.695050 4.494722 4.395781 9.426812 5.581137 48 H 3.437681 5.711742 5.399110 10.229149 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038162 9.086515 9.048287 7.955104 6.740175 27 C 8.738877 9.656879 9.422243 8.215525 7.123199 28 C 10.120789 11.042759 10.790438 9.565363 8.493527 29 C 10.854717 11.875764 11.752165 10.585380 9.433403 30 C 10.305486 11.423933 11.461636 10.391001 9.153364 31 C 8.942555 10.082163 10.175556 9.153893 7.886947 32 H 8.055121 8.510775 8.220226 7.432499 6.915438 33 H 9.090218 10.064961 10.129842 9.235382 8.168679 34 H 5.154726 6.041338 5.872641 4.756460 3.573448 35 H 6.798245 8.069777 8.394588 7.545731 6.169670 36 H 2.924833 4.245392 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129826 8.761524 7.499734 6.508668 42 H 11.934009 12.945454 12.795725 11.609564 10.477820 43 H 11.013551 12.184055 12.307451 11.285934 10.016275 44 H 7.009736 8.170525 8.489870 7.732976 6.498096 45 H 5.365034 6.456344 6.741798 6.029331 4.846850 46 H 6.425253 7.410913 7.280188 6.125133 4.893749 47 H 6.780476 7.934140 8.075830 7.110689 5.798440 48 H 7.825594 8.926424 8.915799 7.805232 6.523419 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532931 5.462888 6.244189 7.014372 7.069418 33 H 3.045279 3.540234 3.908257 3.884763 3.429496 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287359 8.326457 9.605252 10.008537 9.167165 37 H 8.326594 9.166112 10.530098 11.147947 10.474996 38 H 10.060469 10.675848 12.061968 12.863588 12.365146 39 H 8.191647 8.269825 9.571511 10.685945 10.631857 40 H 5.930654 6.197868 7.548655 8.540458 8.353494 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969562 4.035297 45 H 3.457258 4.471176 5.688347 6.113847 5.417632 46 H 3.347395 3.694099 4.800140 5.516433 5.289827 47 H 4.007579 4.730946 5.656622 5.990079 5.435395 48 H 2.667839 3.178193 3.938666 4.280924 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967827 4.926363 0.000000 35 H 2.796750 7.125197 4.719857 3.514822 0.000000 36 H 7.805888 8.862622 8.517783 5.285141 5.201970 37 H 9.093482 8.520083 9.255190 5.683767 6.805544 38 H 11.009759 9.279380 10.905221 7.065393 8.938873 39 H 9.467432 7.467842 9.521404 5.037088 8.088458 40 H 7.143378 6.521180 7.581837 2.782682 5.628295 41 H 3.371846 5.124623 4.129532 3.185815 4.516368 42 H 3.388286 7.772675 4.646778 6.937083 6.028554 43 H 2.134558 7.862612 3.941956 6.556737 4.534209 44 H 2.799893 5.165125 2.693943 3.631329 2.579784 45 H 4.099206 4.604734 3.798467 2.526328 3.094642 46 H 4.288391 7.320198 6.177631 2.623576 3.062939 47 H 4.441999 8.546107 6.759281 3.893374 2.514763 48 H 3.111581 7.776571 5.647250 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298222 4.959741 2.479162 0.000000 41 H 8.257101 8.866399 10.171774 7.449315 5.535818 42 H 11.070749 12.231031 13.937622 11.671114 9.565546 43 H 9.656048 11.097366 13.092058 11.581038 9.260701 44 H 5.955550 7.009249 8.973141 8.261369 6.070393 45 H 4.829138 5.474913 7.277799 6.601052 4.538389 46 H 5.804347 6.860891 8.438111 6.353263 4.009156 47 H 5.388509 6.968760 8.867400 7.527458 5.133016 48 H 6.710708 8.105399 9.918121 8.070720 5.680599 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485111 5.966882 4.506966 0.000000 45 H 4.552395 7.169273 6.066827 1.778052 0.000000 46 H 3.522587 6.479420 6.126623 4.755402 4.377773 47 H 4.895917 6.910538 6.020039 4.915169 4.848635 48 H 3.518311 5.183450 4.621827 4.442187 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901522121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000011 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2949 2745. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000002943 -0.000001218 2 9 -0.000000895 -0.000001366 -0.000000254 3 9 0.000001062 0.000002839 0.000000863 4 8 0.000000338 0.000000783 0.000000180 5 7 -0.000001452 0.000000592 0.000000930 6 7 -0.000002384 0.000001481 0.000000892 7 7 -0.000002648 0.000002360 0.000001590 8 7 0.000000572 -0.000000892 -0.000000369 9 7 0.000001359 0.000001270 0.000000239 10 6 -0.000002749 0.000002041 0.000001811 11 6 -0.000002693 0.000001183 0.000001307 12 6 -0.000001617 -0.000000158 0.000000397 13 6 0.000000050 0.000000092 -0.000000176 14 6 0.000000291 -0.000001305 -0.000000718 15 6 0.000002012 -0.000000798 -0.000000867 16 6 0.000000670 -0.000001470 -0.000000781 17 6 0.000000234 -0.000002647 -0.000001170 18 6 0.000000529 -0.000001494 -0.000000811 19 6 0.000001064 0.000000776 -0.000000074 20 6 0.000000663 -0.000000942 -0.000000627 21 6 0.000000178 -0.000001433 -0.000000704 22 6 0.000000479 -0.000000951 -0.000000395 23 6 0.000000944 0.000000256 -0.000000281 24 6 0.000001540 0.000000668 0.000000127 25 6 0.000000962 0.000000314 -0.000000243 26 6 -0.000000170 0.000000397 0.000000307 27 6 0.000000463 0.000001522 0.000000381 28 6 0.000000557 0.000001785 0.000000715 29 6 -0.000000004 0.000001160 0.000000501 30 6 -0.000000432 0.000000130 0.000000069 31 6 -0.000000473 -0.000000323 0.000000216 32 1 -0.000002785 0.000002952 0.000001940 33 1 -0.000002642 0.000000755 0.000000986 34 1 0.000000514 0.000000547 0.000000153 35 1 0.000000111 -0.000001722 -0.000000758 36 1 0.000000010 -0.000003246 -0.000001370 37 1 -0.000000278 -0.000002296 -0.000000868 38 1 0.000000058 -0.000001283 -0.000000565 39 1 0.000001797 0.000001620 0.000000148 40 1 0.000001519 0.000000593 -0.000000174 41 1 0.000000877 0.000001969 0.000000558 42 1 0.000000104 0.000001496 0.000000561 43 1 -0.000000770 -0.000000460 0.000000014 44 1 -0.000001800 -0.000000868 0.000000133 45 1 -0.000001434 -0.000000571 0.000000141 46 1 0.000002207 -0.000000225 -0.000000709 47 1 0.000002222 -0.000001623 -0.000001282 48 1 0.000001907 -0.000000564 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000078 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= 0.00D+00 DEPred=-7.61D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.19535774D-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= 2.02424742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93278 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90420 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00001 -0.00001 2.13712 A41 2.15794 0.00000 0.00000 0.00001 0.00001 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08659 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09374 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10660 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D3 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 -0.00001 -0.00001 -3.11265 D5 1.23792 0.00000 0.00000 -0.00002 -0.00002 1.23790 D6 -0.88181 -0.00000 0.00000 -0.00003 -0.00003 -0.88184 D7 -2.98004 -0.00000 0.00000 -0.00003 -0.00003 -2.98006 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08477 0.00000 0.00000 0.00002 0.00002 3.08479 D10 -0.00741 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 0.000477 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-6.037754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947773 6.665213 2 9 0 -2.011084 10.803317 2.889634 3 9 0 2.350892 9.528662 -0.057016 4 8 0 1.106991 8.410677 4.442752 5 7 0 1.134034 11.171078 5.057327 6 7 0 2.182996 10.901910 5.860235 7 7 0 2.700987 12.556539 4.412203 8 7 0 -0.483146 7.355974 6.490742 9 7 0 3.712804 4.224587 12.038991 10 6 0 3.095387 11.756848 5.438464 11 6 0 1.461432 12.153643 4.199002 12 6 0 -0.086766 10.393090 5.138049 13 6 0 -0.044966 9.172877 4.182932 14 6 0 -1.330307 8.308155 4.366303 15 6 0 -1.303787 7.079584 3.447130 16 6 0 -1.463355 7.861025 5.798929 17 6 0 -2.194690 7.256089 8.036010 18 6 0 -0.876031 7.013151 7.769753 19 6 0 2.938119 4.697916 11.320216 20 6 0 0.107443 6.424307 8.696806 21 6 0 -0.143065 6.371621 10.074278 22 6 0 0.779548 5.803338 10.938307 23 6 0 1.975764 5.285453 10.427488 24 6 0 2.242445 5.340149 9.055159 25 6 0 1.310189 5.907521 8.199196 26 6 0 0.061326 9.664369 2.744305 27 6 0 1.175543 9.352813 1.966117 28 6 0 1.266233 9.841955 0.672064 29 6 0 0.287191 10.640524 0.103482 30 6 0 -0.829305 10.957371 0.870829 31 6 0 -0.919835 10.467454 2.162865 32 1 0 4.075987 11.809772 5.889714 33 1 0 0.773333 12.537824 3.458326 34 1 0 0.973092 7.974687 5.303966 35 1 0 -2.195489 8.928536 4.118949 36 1 0 -2.751195 7.051656 8.938592 37 1 0 -1.057209 6.792004 10.479384 38 1 0 0.584283 5.765688 12.003923 39 1 0 3.171452 4.937498 8.667631 40 1 0 1.505855 5.947357 7.133942 41 1 0 1.965719 8.735878 2.373995 42 1 0 0.400630 11.002002 -0.911401 43 1 0 -1.628464 11.578234 0.483473 44 1 0 -0.935131 11.038207 4.903907 45 1 0 -0.171146 10.053142 6.171757 46 1 0 -0.415952 6.478996 3.655701 47 1 0 -2.191739 6.465536 3.611378 48 1 0 -1.283330 7.386222 2.398959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828598 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660346 4.226026 4.800530 0.000000 5 N 5.455371 3.837435 5.507701 2.828117 0.000000 6 N 5.988045 5.140477 6.076830 3.061582 1.348123 7 N 7.641863 5.253153 5.409669 4.441838 2.188842 8 N 2.555499 5.214091 7.458249 2.799142 4.384629 9 N 9.343799 12.639356 13.277853 9.056293 10.180738 10 C 7.260757 5.786346 5.976569 4.017713 2.082137 11 C 6.583886 3.949202 5.078912 3.767604 1.345119 12 C 4.072444 2.987751 5.803284 2.416290 1.449874 13 C 4.022163 2.862966 4.883019 1.405511 2.479398 14 C 2.842658 2.978227 5.882738 2.440652 3.840159 15 C 3.723299 3.831091 5.624384 2.928298 5.027528 16 C 1.734084 4.173858 7.184816 2.957704 4.272337 17 C 1.716940 6.253137 9.556357 5.014546 5.939705 18 C 2.539521 6.282457 8.831712 4.117571 5.355929 19 C 8.188674 11.525851 12.374261 8.027274 9.185877 20 C 3.984498 7.575430 9.555076 4.800181 6.068899 21 C 4.696624 8.645723 10.900910 6.118371 7.059431 22 C 6.071652 9.877680 11.715131 7.006973 7.970209 23 C 6.755332 10.156821 11.316818 6.807265 8.011724 24 C 6.293544 9.271052 10.029313 5.656120 7.156184 25 C 4.977577 7.949284 9.075283 4.518622 6.132488 26 C 5.240902 2.369221 3.620487 2.355819 2.961578 27 C 6.417442 3.620972 2.346366 2.650668 3.586557 28 C 7.575788 4.072179 1.343947 4.036335 4.584166 29 C 7.802005 3.615414 2.349650 4.947076 5.053634 30 C 6.869164 2.344335 3.607736 4.795157 4.628945 31 C 5.549293 1.353449 4.062862 3.679163 3.618201 32 H 8.066253 6.860457 6.598713 4.739460 3.123441 33 H 6.731510 3.329400 4.888903 4.256026 2.134222 34 H 4.164962 4.768171 5.749200 0.974529 3.209930 35 H 2.834520 2.249449 6.202290 3.358482 4.122532 36 H 2.452786 7.156299 10.634275 6.078249 6.865047 37 H 4.417683 8.637408 11.407023 6.613984 7.305925 38 H 6.771032 10.732376 12.757238 8.027484 8.819052 39 H 7.120640 9.728914 9.893006 5.845903 7.486181 40 H 4.918582 7.345976 8.077729 3.670088 5.633635 41 H 6.582431 4.511668 2.585861 2.263388 3.717818 42 H 8.834462 4.505964 2.589253 5.990065 6.015994 43 H 7.292137 2.556659 4.508675 5.761252 5.358853 44 H 4.094561 2.295679 6.139009 3.359590 2.079095 45 H 3.531401 3.836726 6.740427 2.705695 2.048227 46 H 4.207394 4.672372 5.544381 2.582673 5.136404 47 H 3.481070 4.401124 6.593584 3.918721 5.940847 48 H 4.619276 3.528019 4.881540 3.307603 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481017 6.442430 0.000000 9 N 9.225181 11.340771 7.628542 0.000000 10 C 1.319571 1.359511 5.768958 10.034097 0.000000 11 C 2.201633 1.320711 5.661368 11.375589 2.088905 12 C 2.435625 3.602628 3.348279 10.005506 3.475080 13 C 3.281268 4.363713 2.969701 10.016190 4.256182 14 C 4.615485 5.856809 2.477413 10.048813 5.712249 15 C 5.708845 6.853220 3.164399 10.350714 6.722719 16 C 4.748328 6.427489 1.301726 8.885644 6.007454 17 C 6.098372 8.074305 2.308076 7.753215 7.415456 18 C 5.303428 7.402523 1.381215 6.860020 6.611334 19 C 8.298864 10.465889 6.488000 1.157935 9.189574 20 C 5.692362 7.917611 2.466479 5.385870 6.926803 21 C 6.610010 8.854430 3.731800 4.830898 7.808906 22 C 7.331570 9.585807 4.877080 3.508269 8.429452 23 C 7.242053 9.464581 5.082447 2.596090 8.247598 24 C 6.414379 8.593229 4.250722 3.508516 7.414986 25 C 5.583587 7.777215 2.869300 4.832065 6.709933 26 C 3.967621 4.256094 4.434064 11.371706 4.565357 27 C 4.310315 4.309777 5.216401 11.584436 4.639221 28 C 5.374112 4.839021 6.564864 12.913077 5.452631 29 C 6.066516 5.297414 7.223488 13.976961 6.131409 30 C 5.828483 5.249917 6.683809 13.809018 6.075003 31 C 4.846325 4.747015 5.348133 12.568715 5.339859 32 H 2.099642 2.152052 6.401816 9.771414 1.080743 33 H 3.229943 2.150833 6.133991 12.303585 3.150048 34 H 3.215889 4.977372 1.977845 8.181065 4.339006 35 H 5.108563 6.101137 3.321215 10.943588 6.142787 36 H 6.974739 8.973195 3.350914 7.706366 8.280836 37 H 6.980458 9.174126 4.069014 5.637111 8.203938 38 H 8.165877 10.403380 5.836401 3.487673 9.236065 39 H 6.665788 8.739554 4.893257 3.488175 7.545651 40 H 5.160276 7.246896 2.520721 5.647837 6.257112 41 H 4.110082 4.392307 4.984845 10.808154 4.448975 42 H 7.002993 6.004081 8.298573 14.987212 6.939185 43 H 6.625271 5.927575 7.431454 14.701539 6.848256 44 H 3.264331 3.970952 4.034994 10.905876 4.128834 45 H 2.521793 4.196687 2.733827 9.136824 3.756404 46 H 5.583607 6.871982 2.968344 9.612936 6.585094 47 H 6.623978 7.853687 3.464521 10.531388 7.699995 48 H 6.029586 6.830820 4.169400 11.308736 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525524 0.000000 13 C 3.339829 1.550134 0.000000 14 C 4.754953 2.547341 1.559959 0.000000 15 C 5.827334 3.914036 2.551061 1.534591 0.000000 16 C 5.435138 2.956877 2.518776 1.506668 2.483359 17 C 7.216363 4.762594 4.810572 3.914173 4.677893 18 C 6.681217 4.355777 4.268533 3.669725 4.344245 19 C 10.415381 8.933315 8.936716 8.922455 9.254815 20 C 7.408700 5.334202 5.287053 4.936524 5.475405 21 C 8.397920 6.367239 6.524156 6.143345 6.765174 22 C 9.284911 7.447101 7.593992 7.342809 7.879520 23 C 9.286044 7.636763 7.628230 7.536896 7.918318 24 C 8.403330 6.804498 6.607621 6.599924 6.859402 25 C 7.418792 5.607355 5.350642 5.237016 5.548760 26 C 3.205140 2.506587 1.523978 2.531173 3.006428 27 C 3.593349 3.568859 2.536984 3.623739 3.675329 28 C 4.221528 4.698870 3.806980 4.768853 4.683661 29 C 4.521245 5.054497 4.348130 5.121317 5.137265 30 C 4.213701 4.367945 3.843128 4.414485 4.679711 31 C 3.558022 3.090511 2.553820 3.112266 3.643408 32 H 3.132516 4.460998 5.181561 6.618922 7.568545 33 H 1.081515 2.856767 3.538012 4.810387 5.840114 34 H 4.350069 2.645658 1.931015 2.509196 3.071356 35 H 4.876555 2.762281 2.165305 1.092975 2.159883 36 H 8.138809 5.719134 5.868523 4.950105 5.679078 37 H 8.633304 6.514556 6.807239 6.304210 7.042450 38 H 10.123841 8.306828 8.554110 8.274240 8.860578 39 H 8.658267 7.268936 6.956746 7.080156 7.202079 40 H 6.865409 5.126849 4.638695 4.612701 4.771647 41 H 3.907182 3.820869 2.739722 3.875052 3.818979 42 H 5.344885 6.099523 5.431067 6.173096 6.106324 43 H 4.866591 5.044450 4.688198 5.085143 5.396900 44 H 2.735800 1.091202 2.188985 2.810403 4.234242 45 H 3.311975 1.091438 2.178580 2.765556 4.189095 46 H 6.001781 4.198316 2.769946 2.164908 1.091998 47 H 6.785685 4.710342 3.502143 2.169613 1.092012 48 H 5.788106 4.239768 2.812159 2.173156 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608781 5.702090 0.000000 20 C 3.595727 2.535415 1.474240 4.227935 0.000000 21 C 4.715940 3.024232 2.501926 3.721202 1.401056 22 C 5.973097 4.402261 3.774165 2.455044 2.421086 23 C 6.315430 5.195696 4.263945 1.438155 2.789780 24 C 5.539928 4.939399 3.765116 2.454976 2.421167 25 C 4.155719 3.758915 2.487246 3.722105 1.400457 26 C 3.861015 6.236310 5.758709 10.319295 6.777344 27 C 4.886682 7.252470 6.585223 10.595938 7.417490 28 C 6.136732 8.537704 7.935277 11.943177 8.798840 29 C 6.574812 8.974360 8.560528 12.967542 9.573611 30 C 5.854533 8.179461 7.946962 12.750057 9.092419 31 C 4.506646 6.814100 6.585691 11.490364 7.752079 32 H 6.803320 8.041393 7.145950 9.020177 7.254816 33 H 5.688027 7.593489 7.199362 11.311930 8.078377 34 H 2.488811 4.244442 3.228608 7.126978 3.829411 35 H 2.120834 4.259161 4.328746 9.803587 5.703634 36 H 3.488709 1.079882 2.209957 6.601555 2.936638 37 H 4.818134 2.734833 2.724671 4.588556 2.160833 38 H 6.861866 5.068364 4.649395 2.673600 3.405610 39 H 6.185297 5.879651 4.636447 2.673584 3.405819 40 H 3.776319 4.027472 2.685805 4.597540 2.150716 41 H 4.924845 7.180334 6.336998 9.863345 6.983874 42 H 7.639943 10.041102 9.638633 13.992599 10.647014 43 H 6.488373 8.720227 8.631108 13.624517 9.850644 44 H 3.342840 5.069613 4.941422 9.816842 6.063095 45 H 2.571805 3.923477 3.505995 8.053111 4.429665 46 H 2.756898 4.791126 4.174017 8.553761 5.068498 47 H 2.695053 4.494703 4.395799 9.426882 5.581175 48 H 3.437680 5.711730 5.399121 10.229196 6.520921 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791630 2.429169 1.399071 0.000000 25 C 2.417285 2.791983 2.407332 1.386970 0.000000 26 C 8.038188 9.086533 9.048275 7.955064 6.740133 27 C 8.738907 9.656903 9.422238 8.215489 7.123162 28 C 10.120818 11.042782 10.790433 9.565329 8.493492 29 C 10.854742 11.875783 11.752156 10.585345 9.433368 30 C 10.305508 11.423948 11.461623 10.390962 9.153326 31 C 8.942576 10.082176 10.175541 9.153851 7.886906 32 H 8.055089 8.510702 8.220041 7.432223 6.915194 33 H 9.090250 10.064962 10.129755 9.235223 8.168536 34 H 5.154755 6.041359 5.872632 4.756416 3.573397 35 H 6.798250 8.069780 8.394586 7.545724 6.169661 36 H 2.924820 4.245387 5.261219 5.280085 4.283759 37 H 1.084662 2.135824 3.386932 3.876083 3.403842 38 H 2.149354 1.084012 2.156847 3.409662 3.875952 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397721 3.875753 3.392105 2.145307 1.083807 41 H 8.326526 9.129854 8.761523 7.499700 6.508632 42 H 11.934034 12.945474 12.795718 11.609530 10.477787 43 H 11.013572 12.184068 12.307436 11.285896 10.016239 44 H 7.009788 8.170555 8.489843 7.732901 6.498025 45 H 5.365077 6.456365 6.741760 6.029240 4.846755 46 H 6.425272 7.410944 7.280244 6.125210 4.893822 47 H 6.780483 7.934163 8.075892 7.110783 5.798530 48 H 7.825608 8.926447 8.915840 7.805287 6.523469 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824507 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394881 2.381542 2.718939 2.393308 1.384763 32 H 5.532979 5.462952 6.244269 7.014457 7.069490 33 H 3.045245 3.540163 3.908186 3.884721 3.429492 34 H 3.199720 3.616829 5.002713 5.884062 5.638949 35 H 2.743047 4.022257 4.969795 5.021810 4.066068 36 H 7.287368 8.326464 9.605258 10.008543 9.167173 37 H 8.326647 9.166168 10.530152 11.147999 10.475044 38 H 10.060503 10.675888 12.062008 12.863623 12.365176 39 H 8.191581 8.269761 9.571450 10.685885 10.631795 40 H 5.930578 6.197794 7.548588 8.540394 8.353430 41 H 2.150799 1.082289 2.146917 3.405930 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746678 3.990753 4.917877 4.969538 4.035276 45 H 3.457255 4.471179 5.688346 6.113842 5.417623 46 H 3.347393 3.694100 4.800138 5.516429 5.289822 47 H 4.007574 4.730945 5.656619 5.990072 5.435386 48 H 2.667830 3.178189 3.938662 4.280915 3.910809 31 32 33 34 35 31 C 0.000000 32 H 6.375693 0.000000 33 H 2.971779 4.165241 0.000000 34 H 4.434363 4.967790 4.926308 0.000000 35 H 2.796753 7.125205 4.719881 3.514826 0.000000 36 H 7.805897 8.862604 8.517843 5.285150 5.201966 37 H 9.093531 8.520139 9.255300 5.683820 6.805556 38 H 11.009787 9.279359 10.905264 7.065428 8.938879 39 H 9.467367 7.467474 9.521176 5.037018 8.088446 40 H 7.143309 6.520859 7.581622 2.782573 5.628282 41 H 3.371847 5.124680 4.129449 3.185821 4.516374 42 H 3.388286 7.772768 4.646738 6.937085 6.028558 43 H 2.134560 7.862685 3.941978 6.556737 4.534214 44 H 2.799876 5.165117 2.693957 3.631325 2.579801 45 H 4.099196 4.604719 3.798472 2.526325 3.094628 46 H 4.288386 7.320213 6.177601 2.623607 3.062940 47 H 4.441990 8.546114 6.759272 3.893397 2.514759 48 H 3.111568 7.776596 5.647222 3.725157 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304572 0.000000 38 H 4.709075 2.464151 0.000000 39 H 6.294509 4.960163 4.302347 0.000000 40 H 4.753810 4.298221 4.959739 2.479160 0.000000 41 H 8.257107 8.866458 10.171820 7.449252 5.535741 42 H 11.070754 12.231082 13.937658 11.671056 9.565486 43 H 9.656058 11.097413 13.092086 11.580977 9.260641 44 H 5.955616 7.009358 8.973199 8.261253 6.070274 45 H 4.829176 5.475014 7.277849 6.600922 4.538238 46 H 5.804329 6.860892 8.438133 6.353356 4.009257 47 H 5.388482 6.968733 8.867406 7.527577 5.133143 48 H 6.710690 8.105399 9.918137 8.070786 5.680665 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528822 0.000000 44 H 4.485098 5.966857 4.506947 0.000000 45 H 4.552403 7.169268 6.066816 1.778053 0.000000 46 H 3.522591 6.479415 6.126618 4.755416 4.377784 47 H 4.895919 6.910531 6.020029 4.915182 4.848634 48 H 3.518312 5.183442 4.621814 4.442184 4.752201 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358843 0.0722486 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8912189551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000005 -0.000028 0.000035 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3551 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000002952 -0.000001210 2 9 -0.000001177 -0.000001188 -0.000000300 3 9 0.000000848 0.000002913 0.000000970 4 8 0.000000760 0.000000990 0.000000431 5 7 -0.000003249 0.000001001 0.000001071 6 7 -0.000001440 0.000001272 0.000001425 7 7 -0.000003339 0.000001813 0.000002048 8 7 0.000000718 -0.000000879 -0.000000738 9 7 0.000001161 0.000001240 0.000000022 10 6 -0.000002181 0.000002576 0.000001237 11 6 -0.000002391 0.000000923 0.000000833 12 6 -0.000000566 -0.000000269 -0.000000044 13 6 -0.000000536 -0.000000448 0.000000625 14 6 0.000001291 -0.000000376 -0.000000372 15 6 0.000001250 -0.000001130 -0.000000885 16 6 -0.000000216 -0.000001720 -0.000000546 17 6 -0.000000026 -0.000002596 -0.000000962 18 6 0.000000348 -0.000001426 -0.000000876 19 6 0.000001131 0.000000914 -0.000000031 20 6 0.000000377 -0.000000791 -0.000000275 21 6 0.000000216 -0.000001453 -0.000000443 22 6 0.000000111 -0.000000653 -0.000000632 23 6 0.000001168 0.000000027 0.000000161 24 6 0.000000916 0.000000967 -0.000000629 25 6 0.000002020 -0.000000223 -0.000000332 26 6 0.000000351 0.000000427 -0.000000361 27 6 0.000000545 0.000001237 0.000000698 28 6 0.000000522 0.000001907 0.000000257 29 6 0.000000209 0.000001231 0.000000361 30 6 -0.000000420 0.000000009 0.000000422 31 6 -0.000000547 -0.000000135 -0.000000559 32 1 -0.000002774 0.000002851 0.000002064 33 1 -0.000002404 0.000001045 0.000001163 34 1 0.000000407 0.000000559 -0.000000081 35 1 0.000000122 -0.000001799 -0.000000714 36 1 0.000000101 -0.000003354 -0.000001309 37 1 -0.000000237 -0.000002166 -0.000000775 38 1 0.000000008 -0.000001236 -0.000000441 39 1 0.000001960 0.000001483 0.000000099 40 1 0.000001565 0.000000519 -0.000000204 41 1 0.000000747 0.000002081 0.000000675 42 1 0.000000157 0.000001444 0.000000615 43 1 -0.000000932 -0.000000465 0.000000107 44 1 -0.000002025 -0.000001067 0.000000220 45 1 -0.000001628 -0.000000569 0.000000223 46 1 0.000002384 -0.000000138 -0.000000694 47 1 0.000002438 -0.000001616 -0.000001352 48 1 0.000002006 -0.000000779 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000846 RMS 0.000000161 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= 8.41D-11 DEPred=-6.04D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05662 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.13321114D-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: 0.38246 0.61754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.989585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.947793 6.665219 2 9 0 -2.011080 10.803308 2.889629 3 9 0 2.350912 9.528671 -0.057003 4 8 0 1.107005 8.410688 4.442764 5 7 0 1.134012 11.171103 5.057325 6 7 0 2.182998 10.901937 5.860204 7 7 0 2.700929 12.556596 4.412184 8 7 0 -0.483142 7.355962 6.490741 9 7 0 3.712781 4.224535 12.038985 10 6 0 3.095366 11.756895 5.438423 11 6 0 1.461375 12.153685 4.199006 12 6 0 -0.086771 10.393091 5.138056 13 6 0 -0.044957 9.172878 4.182938 14 6 0 -1.330294 8.308148 4.366302 15 6 0 -1.303759 7.079573 3.447135 16 6 0 -1.463348 7.861021 5.798930 17 6 0 -2.194681 7.256107 8.036017 18 6 0 -0.876026 7.013152 7.769755 19 6 0 2.938100 4.697875 11.320212 20 6 0 0.107443 6.424299 8.696807 21 6 0 -0.143038 6.371673 10.074286 22 6 0 0.779570 5.803380 10.938315 23 6 0 1.975752 5.285424 10.427486 24 6 0 2.242406 5.340061 9.055149 25 6 0 1.310156 5.907445 8.199187 26 6 0 0.061337 9.664371 2.744310 27 6 0 1.175558 9.352818 1.966126 28 6 0 1.266249 9.841959 0.672072 29 6 0 0.287206 10.640523 0.103485 30 6 0 -0.829295 10.957365 0.870829 31 6 0 -0.919826 10.467449 2.162864 32 1 0 4.075976 11.809826 5.889652 33 1 0 0.773254 12.537870 3.458355 34 1 0 0.973101 7.974687 5.303972 35 1 0 -2.195477 8.928522 4.118940 36 1 0 -2.751185 7.051682 8.938602 37 1 0 -1.057153 6.792112 10.479398 38 1 0 0.584327 5.765775 12.003936 39 1 0 3.171387 4.937356 8.667615 40 1 0 1.505799 5.947236 7.133928 41 1 0 1.965735 8.735889 2.374008 42 1 0 0.400646 11.002001 -0.911397 43 1 0 -1.628457 11.578223 0.483471 44 1 0 -0.935151 11.038191 4.903920 45 1 0 -0.171140 10.053138 6.171764 46 1 0 -0.415918 6.478994 3.655714 47 1 0 -2.191705 6.465517 3.611382 48 1 0 -1.283299 7.386205 2.398962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828588 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660344 4.226028 4.800531 0.000000 5 N 5.455350 3.837419 5.507703 2.828128 0.000000 6 N 5.988044 5.140461 6.076792 3.061572 1.348124 7 N 7.641840 5.253116 5.409665 4.441856 2.188842 8 N 2.555499 5.214095 7.458249 2.799147 4.384651 9 N 9.343797 12.639365 13.277857 9.056297 10.180787 10 C 7.260752 5.786318 5.976530 4.017713 2.082138 11 C 6.583855 3.949169 5.078936 3.767628 1.345119 12 C 4.072420 2.987753 5.803289 2.416289 1.449873 13 C 4.022155 2.862968 4.883020 1.405511 2.479400 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723314 3.831099 5.624383 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272341 17 C 1.716941 6.253131 9.556356 5.014545 5.939696 18 C 2.539520 6.282457 8.831711 4.117571 5.355939 19 C 8.188671 11.525859 12.374264 8.027278 9.185922 20 C 3.984498 7.575432 9.555076 4.800182 6.068923 21 C 4.696624 8.645708 10.900892 6.118352 7.059410 22 C 6.071652 9.877669 11.715116 7.006957 7.970202 23 C 6.755330 10.156828 11.316820 6.807268 8.011764 24 C 6.293540 9.271075 10.029334 5.656145 7.156268 25 C 4.977574 7.949308 9.075304 4.518652 6.132570 26 C 5.240896 2.369221 3.620487 2.355820 2.961573 27 C 6.417439 3.620973 2.346366 2.650668 3.586558 28 C 7.575785 4.072179 1.343947 4.036336 4.584164 29 C 7.802000 3.615414 2.349650 4.947077 5.053625 30 C 6.869157 2.344334 3.607736 4.795158 4.628932 31 C 5.549285 1.353449 4.062862 3.679165 3.618188 32 H 8.066256 6.860428 6.598653 4.739453 3.123442 33 H 6.731467 3.329365 4.888970 4.256065 2.134223 34 H 4.164959 4.768174 5.749198 0.974529 3.209953 35 H 2.834521 2.249451 6.202285 3.358482 4.122527 36 H 2.452788 7.156293 10.634274 6.078247 6.865034 37 H 4.417686 8.637375 11.406990 6.613949 7.305863 38 H 6.771033 10.732356 12.757212 8.027458 8.819020 39 H 7.120636 9.728951 9.893044 5.845945 7.486300 40 H 4.918577 7.346016 8.077771 3.670149 5.633763 41 H 6.582429 4.511668 2.585862 2.263387 3.717825 42 H 8.834458 4.505964 2.589252 5.990066 6.015985 43 H 7.292128 2.556657 4.508675 5.761253 5.358836 44 H 4.094514 2.295683 6.139025 3.359589 2.079095 45 H 3.531382 3.836736 6.740427 2.705687 2.048228 46 H 4.207410 4.672378 5.544380 2.582670 5.136407 47 H 3.481094 4.401135 6.593583 3.918720 5.940849 48 H 4.619290 3.528033 4.881538 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481051 6.442460 0.000000 9 N 9.225251 11.340863 7.628540 0.000000 10 C 1.319571 1.359510 5.768995 10.034194 0.000000 11 C 2.201634 1.320710 5.661390 11.375654 2.088905 12 C 2.435626 3.602626 3.348285 10.005523 3.475080 13 C 3.281258 4.363713 2.969704 10.016195 4.256174 14 C 4.615485 5.856805 2.477410 10.048809 5.712247 15 C 5.708839 6.853220 3.164386 10.350691 6.722713 16 C 4.748343 6.427495 1.301726 8.885642 6.007468 17 C 6.098386 8.074301 2.308076 7.753211 7.415469 18 C 5.303458 7.402544 1.381215 6.860019 6.611366 19 C 8.298931 10.465973 6.487999 1.157935 9.189664 20 C 5.692406 7.917653 2.466479 5.385868 6.926856 21 C 6.610009 8.854423 3.731795 4.830898 7.808911 22 C 7.331583 9.585819 4.877076 3.508269 8.429476 23 C 7.242115 9.464654 5.082446 2.596090 8.247680 24 C 6.414488 8.593354 4.250725 3.508515 7.415119 25 C 5.583695 7.777329 2.869305 4.832063 6.710056 26 C 3.967595 4.256080 4.434067 11.371712 4.565330 27 C 4.310284 4.309773 5.216402 11.584441 4.639191 28 C 5.374076 4.839008 6.564865 12.913081 5.452591 29 C 6.066480 5.297384 7.223490 13.976967 6.131363 30 C 5.828452 5.249878 6.683811 13.809024 6.074959 31 C 4.846300 4.746983 5.348135 12.568722 5.339825 32 H 2.099642 2.152052 6.401857 9.771533 1.080743 33 H 3.229944 2.150831 6.134009 12.303641 3.150048 34 H 3.215904 4.977405 1.977849 8.181069 4.339030 35 H 5.108563 6.101123 3.321216 10.943588 6.142781 36 H 6.974751 8.973187 3.350914 7.706360 8.280848 37 H 6.980414 9.174068 4.069005 5.637112 8.203896 38 H 8.165865 10.403362 5.836396 3.487674 9.236059 39 H 6.665935 8.739727 4.893263 3.488173 7.545831 40 H 5.160429 7.247059 2.520732 5.647836 6.257283 41 H 4.110052 4.392319 4.984845 10.808157 4.448953 42 H 7.002955 6.004048 8.298574 14.987217 6.939136 43 H 6.625241 5.927528 7.431455 14.701546 6.848210 44 H 3.264338 3.970950 4.034986 10.905885 4.128838 45 H 2.521804 4.196689 2.733834 9.136834 3.756413 46 H 5.583598 6.871988 2.968327 9.612906 6.585090 47 H 6.623975 7.853686 3.464503 10.531355 7.699992 48 H 6.029575 6.830818 4.169390 11.308713 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754951 2.547339 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956872 2.518776 1.506668 2.483359 17 C 7.216347 4.762576 4.810566 3.914174 4.677900 18 C 6.681226 4.355772 4.268531 3.669723 4.344239 19 C 10.415440 8.933330 8.936721 8.922451 9.254793 20 C 7.408725 5.334204 5.287053 4.936522 5.475393 21 C 8.397899 6.367208 6.524136 6.143337 6.765170 22 C 9.284908 7.447080 7.593977 7.342802 7.879512 23 C 9.286094 7.636775 7.628234 7.536893 7.918300 24 C 8.403427 6.804542 6.607644 6.599925 6.859374 25 C 7.418883 5.607401 5.350668 5.237018 5.548733 26 C 3.205142 2.506589 1.523979 2.531173 3.006431 27 C 3.593369 3.568862 2.536984 3.623738 3.675329 28 C 4.221542 4.698874 3.806982 4.768852 4.683662 29 C 4.521242 5.054501 4.348131 5.121317 5.137268 30 C 4.213682 4.367948 3.843129 4.414486 4.679716 31 C 3.558003 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181550 6.618920 7.568536 33 H 1.081515 2.856767 3.538030 4.810387 5.840130 34 H 4.350101 2.645663 1.931016 2.509192 3.071346 35 H 4.876541 2.762282 2.165304 1.092975 2.159884 36 H 8.138787 5.719114 5.868516 4.950107 5.679087 37 H 8.633236 6.514493 6.807202 6.304197 7.042455 38 H 10.123810 8.306788 8.554085 8.274230 8.860575 39 H 8.658407 7.269004 6.956785 7.080160 7.202044 40 H 6.865548 5.126930 4.638745 4.612709 4.771608 41 H 3.907215 3.820871 2.739721 3.875049 3.818976 42 H 5.344881 6.099527 5.431068 6.173096 6.106328 43 H 4.866562 5.044452 4.688199 5.085143 5.396906 44 H 2.735794 1.091202 2.188984 2.810392 4.234236 45 H 3.311974 1.091438 2.178579 2.765559 4.189095 46 H 6.001792 4.198312 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236306 5.758707 10.319300 6.777345 27 C 4.886683 7.252467 6.585222 10.595941 7.417490 28 C 6.136732 8.537702 7.935275 11.943181 8.798841 29 C 6.574812 8.974357 8.560527 12.967547 9.573611 30 C 5.854532 8.179456 7.946961 12.750062 9.092420 31 C 4.506645 6.814095 6.585690 11.490370 7.752080 32 H 6.803338 8.041417 7.145992 9.020288 7.254880 33 H 5.688022 7.593461 7.199362 11.311980 8.078394 34 H 2.488813 4.244440 3.228608 7.126982 3.829413 35 H 2.120834 4.259162 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734844 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879644 4.636446 2.673582 3.405819 40 H 3.776325 4.027464 2.685804 4.597539 2.150717 41 H 4.924845 7.180332 6.336996 9.863347 6.983873 42 H 7.639942 10.041099 9.638632 13.992603 10.647014 43 H 6.488371 8.720221 8.631105 13.624522 9.850644 44 H 3.342819 5.069576 4.941401 9.816847 6.063084 45 H 2.571806 3.923460 3.505989 8.053120 4.429665 46 H 2.756897 4.791133 4.174010 8.553734 5.068483 47 H 2.695051 4.494712 4.395791 9.426851 5.581158 48 H 3.437681 5.711736 5.399116 10.229175 6.520910 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038170 9.086519 9.048279 7.955086 6.740158 27 C 8.738889 9.656888 9.422241 8.215511 7.123185 28 C 10.120800 11.042767 10.790436 9.565351 8.493514 29 C 10.854725 11.875770 11.752160 10.585366 9.433390 30 C 10.305491 11.423935 11.461627 10.390983 9.153348 31 C 8.942560 10.082163 10.175546 9.153873 7.886929 32 H 8.055107 8.510740 8.220140 7.432376 6.915332 33 H 9.090221 10.064949 10.129796 9.235311 8.168617 34 H 5.154737 6.041345 5.872636 4.756440 3.573426 35 H 6.798245 8.069777 8.394586 7.545728 6.169667 36 H 2.924828 4.245390 5.261214 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326507 9.129838 8.761525 7.499722 6.508655 42 H 11.934017 12.945460 12.795721 11.609551 10.477808 43 H 11.013554 12.184054 12.307440 11.285916 10.016260 44 H 7.009744 8.170522 8.489844 7.732932 6.498057 45 H 5.365040 6.456339 6.741767 6.029279 4.846799 46 H 6.425266 7.410932 7.280219 6.125174 4.893787 47 H 6.780484 7.934156 8.075864 7.110737 5.798485 48 H 7.825603 8.926438 8.915822 7.805262 6.523446 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462908 6.244213 7.014397 7.069438 33 H 3.045273 3.540219 3.908242 3.884754 3.429497 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066065 36 H 7.287364 8.326461 9.605255 10.008540 9.167168 37 H 8.326612 9.166134 10.530118 11.147965 10.475010 38 H 10.060479 10.675863 12.061983 12.863599 12.365153 39 H 8.191619 8.269800 9.571488 10.685922 10.631832 40 H 5.930624 6.197840 7.548631 8.540435 8.353470 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969554 4.035290 45 H 3.457257 4.471178 5.688347 6.113845 5.417629 46 H 3.347395 3.694099 4.800139 5.516433 5.289827 47 H 4.007577 4.730944 5.656620 5.990076 5.435393 48 H 2.667836 3.178190 3.938664 4.280921 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375654 0.000000 33 H 2.971777 4.165241 0.000000 34 H 4.434364 4.967811 4.926345 0.000000 35 H 2.796750 7.125199 4.719866 3.514824 0.000000 36 H 7.805892 8.862627 8.517807 5.285147 5.201969 37 H 9.093497 8.520108 9.255224 5.683788 6.805546 38 H 11.009764 9.279366 10.905225 7.065406 8.938873 39 H 9.467404 7.467677 9.521305 5.037057 8.088454 40 H 7.143350 6.521043 7.581749 2.782636 5.628292 41 H 3.371846 5.124642 4.129513 3.185818 4.516369 42 H 3.388286 7.772702 4.646769 6.937085 6.028554 43 H 2.134559 7.862633 3.941963 6.556737 4.534211 44 H 2.799887 5.165122 2.693946 3.631325 2.579790 45 H 4.099202 4.604730 3.798468 2.526323 3.094639 46 H 4.288391 7.320202 6.177626 2.623590 3.062939 47 H 4.441997 8.546109 6.759280 3.893385 2.514761 48 H 3.111578 7.776578 5.647245 3.725148 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304598 0.000000 38 H 4.709084 2.464151 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866423 10.171793 7.449291 5.535789 42 H 11.070752 12.231049 13.937634 11.671093 9.565525 43 H 9.656052 11.097378 13.092062 11.581012 9.260678 44 H 5.955576 7.009281 8.973149 8.261310 6.070337 45 H 4.829158 5.474945 7.277805 6.600984 4.538317 46 H 5.804338 6.860895 8.438127 6.353311 4.009206 47 H 5.388495 6.968752 8.867410 7.527518 5.133076 48 H 6.710699 8.105401 9.918132 8.070755 5.680633 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966874 4.506959 0.000000 45 H 4.552398 7.169271 6.066822 1.778052 0.000000 46 H 3.522587 6.479419 6.126624 4.755407 4.377777 47 H 4.895916 6.910536 6.020037 4.915173 4.848635 48 H 3.518308 5.183448 4.621825 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907205292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000015 0.000013 -0.000018 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1220 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2942 2767. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 -0.000002944 -0.000001224 2 9 -0.000001027 -0.000001294 -0.000000270 3 9 0.000000998 0.000002872 0.000000906 4 8 0.000000474 0.000000878 0.000000216 5 7 -0.000002286 0.000000742 0.000000828 6 7 -0.000001889 0.000001387 0.000001306 7 7 -0.000002968 0.000001969 0.000001773 8 7 0.000000604 -0.000000831 -0.000000652 9 7 0.000001242 0.000001272 0.000000105 10 6 -0.000002536 0.000002389 0.000001485 11 6 -0.000002409 0.000001261 0.000001151 12 6 -0.000001332 -0.000000331 0.000000215 13 6 -0.000000189 -0.000000054 0.000000082 14 6 0.000000626 -0.000001028 -0.000000535 15 6 0.000001764 -0.000000883 -0.000000850 16 6 0.000000337 -0.000001561 -0.000000757 17 6 0.000000096 -0.000002606 -0.000001093 18 6 0.000000414 -0.000001509 -0.000000681 19 6 0.000001225 0.000000744 0.000000093 20 6 0.000000630 -0.000000910 -0.000000510 21 6 0.000000222 -0.000001422 -0.000000604 22 6 0.000000318 -0.000000837 -0.000000496 23 6 0.000000961 0.000000207 -0.000000171 24 6 0.000001329 0.000000768 -0.000000147 25 6 0.000001273 0.000000134 -0.000000277 26 6 0.000000039 0.000000372 0.000000134 27 6 0.000000513 0.000001435 0.000000482 28 6 0.000000495 0.000001846 0.000000573 29 6 0.000000105 0.000001155 0.000000444 30 6 -0.000000430 0.000000072 0.000000182 31 6 -0.000000490 -0.000000246 -0.000000043 32 1 -0.000002827 0.000002906 0.000001982 33 1 -0.000002562 0.000000817 0.000001051 34 1 0.000000490 0.000000544 0.000000077 35 1 0.000000125 -0.000001745 -0.000000744 36 1 0.000000047 -0.000003280 -0.000001354 37 1 -0.000000271 -0.000002245 -0.000000844 38 1 0.000000053 -0.000001274 -0.000000524 39 1 0.000001851 0.000001565 0.000000138 40 1 0.000001532 0.000000574 -0.000000201 41 1 0.000000847 0.000002017 0.000000603 42 1 0.000000115 0.000001474 0.000000590 43 1 -0.000000830 -0.000000471 0.000000043 44 1 -0.000001862 -0.000000898 0.000000136 45 1 -0.000001475 -0.000000572 0.000000209 46 1 0.000002266 -0.000000195 -0.000000707 47 1 0.000002296 -0.000001624 -0.000001306 48 1 0.000001946 -0.000000639 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001241 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 0.000000031 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= -1.27D-10 DEPred=-8.99D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.83928030D-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= 2.02424727D-03 Quartic linear search produced a step of 0.00530. Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 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0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.158995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947799 6.665223 2 9 0 -2.011082 10.803306 2.889625 3 9 0 2.350916 9.528668 -0.057000 4 8 0 1.107006 8.410693 4.442768 5 7 0 1.134009 11.171110 5.057322 6 7 0 2.182995 10.901949 5.860204 7 7 0 2.700926 12.556599 4.412174 8 7 0 -0.483141 7.355965 6.490743 9 7 0 3.712777 4.224518 12.038980 10 6 0 3.095363 11.756905 5.438418 11 6 0 1.461373 12.153687 4.198998 12 6 0 -0.086773 10.393096 5.138055 13 6 0 -0.044957 9.172882 4.182940 14 6 0 -1.330293 8.308151 4.366306 15 6 0 -1.303758 7.079574 3.447140 16 6 0 -1.463347 7.861025 5.798933 17 6 0 -2.194680 7.256112 8.036021 18 6 0 -0.876025 7.013154 7.769758 19 6 0 2.938098 4.697862 11.320209 20 6 0 0.107443 6.424298 8.696809 21 6 0 -0.143038 6.371668 10.074287 22 6 0 0.779568 5.803370 10.938314 23 6 0 1.975750 5.285416 10.427485 24 6 0 2.242405 5.340058 9.055148 25 6 0 1.310157 5.907445 8.199188 26 6 0 0.061338 9.664371 2.744311 27 6 0 1.175560 9.352818 1.966129 28 6 0 1.266252 9.841956 0.672074 29 6 0 0.287208 10.640517 0.103484 30 6 0 -0.829295 10.957360 0.870826 31 6 0 -0.919826 10.467446 2.162862 32 1 0 4.075973 11.809839 5.889647 33 1 0 0.773252 12.537868 3.458343 34 1 0 0.973101 7.974692 5.303975 35 1 0 -2.195477 8.928524 4.118943 36 1 0 -2.751183 7.051686 8.938606 37 1 0 -1.057153 6.792106 10.479400 38 1 0 0.584325 5.765762 12.003936 39 1 0 3.171387 4.937354 8.667614 40 1 0 1.505800 5.947240 7.133928 41 1 0 1.965738 8.735891 2.374013 42 1 0 0.400649 11.001993 -0.911399 43 1 0 -1.628457 11.578216 0.483465 44 1 0 -0.935154 11.038194 4.903918 45 1 0 -0.171141 10.053146 6.171764 46 1 0 -0.415916 6.478997 3.655719 47 1 0 -2.191702 6.465517 3.611388 48 1 0 -1.283298 7.386204 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828589 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660344 4.226029 4.800530 0.000000 5 N 5.455349 3.837419 5.507701 2.828128 0.000000 6 N 5.988044 5.140462 6.076791 3.061574 1.348124 7 N 7.641840 5.253115 5.409657 4.441853 2.188842 8 N 2.555499 5.214097 7.458248 2.799147 4.384655 9 N 9.343797 12.639371 13.277854 9.056299 10.180802 10 C 7.260751 5.786318 5.976525 4.017713 2.082138 11 C 6.583854 3.949168 5.078930 3.767626 1.345119 12 C 4.072419 2.987754 5.803288 2.416289 1.449873 13 C 4.022155 2.862969 4.883019 1.405511 2.479400 14 C 2.842660 2.978230 5.882737 2.440653 3.840159 15 C 3.723315 3.831097 5.624384 2.928299 5.027530 16 C 1.734084 4.173859 7.184817 2.957708 4.272342 17 C 1.716941 6.253134 9.556356 5.014544 5.939699 18 C 2.539520 6.282460 8.831710 4.117571 5.355944 19 C 8.188671 11.525865 12.374262 8.027279 9.185936 20 C 3.984498 7.575436 9.555074 4.800183 6.068931 21 C 4.696625 8.645714 10.900891 6.118353 7.059421 22 C 6.071652 9.877676 11.715115 7.006959 7.970215 23 C 6.755330 10.156834 11.316818 6.807269 8.011777 24 C 6.293540 9.271079 10.029330 5.656145 7.156278 25 C 4.977574 7.949310 9.075300 4.518651 6.132578 26 C 5.240897 2.369222 3.620487 2.355820 2.961572 27 C 6.417439 3.620973 2.346366 2.650668 3.586556 28 C 7.575786 4.072179 1.343947 4.036335 4.584162 29 C 7.802001 3.615414 2.349650 4.947077 5.053624 30 C 6.869159 2.344334 3.607736 4.795158 4.628931 31 C 5.549286 1.353449 4.062862 3.679165 3.618188 32 H 8.066256 6.860428 6.598649 4.739454 3.123442 33 H 6.731467 3.329363 4.888961 4.256061 2.134223 34 H 4.164958 4.768175 5.749197 0.974529 3.209956 35 H 2.834521 2.249451 6.202286 3.358483 4.122526 36 H 2.452788 7.156296 10.634274 6.078247 6.865037 37 H 4.417686 8.637383 11.406990 6.613950 7.305874 38 H 6.771033 10.732364 12.757213 8.027460 8.819035 39 H 7.120636 9.728953 9.893039 5.845945 7.486309 40 H 4.918577 7.346015 8.077765 3.670148 5.633767 41 H 6.582428 4.511668 2.585862 2.263387 3.717823 42 H 8.834460 4.505964 2.589252 5.990065 6.015984 43 H 7.292130 2.556657 4.508675 5.761253 5.358836 44 H 4.094513 2.295684 6.139025 3.359589 2.079095 45 H 3.531381 3.836737 6.740426 2.705686 2.048228 46 H 4.207410 4.672376 5.544379 2.582670 5.136407 47 H 3.481094 4.401133 6.593584 3.918721 5.940849 48 H 4.619291 3.528030 4.881540 3.307605 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481056 6.442463 0.000000 9 N 9.225269 11.340881 7.628540 0.000000 10 C 1.319571 1.359510 5.768999 10.034215 0.000000 11 C 2.201634 1.320710 5.661393 11.375670 2.088905 12 C 2.435626 3.602626 3.348289 10.005534 3.475080 13 C 3.281259 4.363711 2.969705 10.016199 4.256174 14 C 4.615486 5.856803 2.477410 10.048808 5.712246 15 C 5.708842 6.853217 3.164384 10.350685 6.722713 16 C 4.748345 6.427495 1.301726 8.885642 6.007469 17 C 6.098389 8.074304 2.308076 7.753212 7.415472 18 C 5.303464 7.402549 1.381215 6.860019 6.611372 19 C 8.298948 10.465990 6.487999 1.157935 9.189684 20 C 5.692416 7.917661 2.466479 5.385868 6.926866 21 C 6.610021 8.854436 3.731796 4.830899 7.808925 22 C 7.331597 9.585835 4.877077 3.508269 8.429492 23 C 7.242130 9.464669 5.082446 2.596090 8.247696 24 C 6.414501 8.593364 4.250724 3.508515 7.415132 25 C 5.583705 7.777336 2.869305 4.832063 6.710066 26 C 3.967596 4.256076 4.434067 11.371714 4.565329 27 C 4.310284 4.309767 5.216402 11.584441 4.639188 28 C 5.374076 4.839001 6.564864 12.913081 5.452588 29 C 6.066480 5.297378 7.223490 13.976968 6.131360 30 C 5.828452 5.249874 6.683812 13.809028 6.074958 31 C 4.846301 4.746980 5.348137 12.568726 5.339824 32 H 2.099642 2.152052 6.401862 9.771556 1.080743 33 H 3.229944 2.150831 6.134011 12.303655 3.150048 34 H 3.215908 4.977405 1.977848 8.181071 4.339032 35 H 5.108563 6.101121 3.321216 10.943589 6.142780 36 H 6.974754 8.973190 3.350915 7.706360 8.280851 37 H 6.980426 9.174082 4.069006 5.637112 8.203909 38 H 8.165881 10.403380 5.836396 3.487674 9.236078 39 H 6.665948 8.739737 4.893263 3.488173 7.545844 40 H 5.160437 7.247061 2.520731 5.647836 6.257289 41 H 4.110052 4.392313 4.984844 10.808155 4.448949 42 H 7.002955 6.004041 8.298574 14.987218 6.939132 43 H 6.625241 5.927525 7.431456 14.701550 6.848209 44 H 3.264338 3.970950 4.034989 10.905896 4.128838 45 H 2.521804 4.196690 2.733839 9.136846 3.756413 46 H 5.583601 6.871985 2.968325 9.612900 6.585090 47 H 6.623977 7.853684 3.464500 10.531346 7.699992 48 H 6.029578 6.830815 4.169389 11.308708 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827337 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956873 2.518776 1.506668 2.483358 17 C 7.216350 4.762578 4.810566 3.914175 4.677899 18 C 6.681230 4.355776 4.268532 3.669723 4.344237 19 C 10.415454 8.933340 8.936724 8.922451 9.254789 20 C 7.408733 5.334211 5.287055 4.936521 5.475390 21 C 8.397911 6.367216 6.524139 6.143338 6.765167 22 C 9.284921 7.447089 7.593980 7.342802 7.879508 23 C 9.286107 7.636784 7.628237 7.536892 7.918295 24 C 8.403436 6.804548 6.607645 6.599924 6.859369 25 C 7.418889 5.607406 5.350669 5.237017 5.548729 26 C 3.205138 2.506589 1.523979 2.531173 3.006431 27 C 3.593363 3.568862 2.536984 3.623738 3.675330 28 C 4.221536 4.698874 3.806981 4.768852 4.683662 29 C 4.521236 5.054501 4.348131 5.121317 5.137268 30 C 4.213678 4.367949 3.843129 4.414486 4.679714 31 C 3.558000 3.090514 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181550 6.618920 7.568537 33 H 1.081515 2.856767 3.538027 4.810385 5.840125 34 H 4.350101 2.645664 1.931016 2.509192 3.071345 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138791 5.719116 5.868517 4.950107 5.679086 37 H 8.633248 6.514502 6.807206 6.304199 7.042452 38 H 10.123826 8.306799 8.554089 8.274231 8.860571 39 H 8.658414 7.269010 6.956786 7.080159 7.202040 40 H 6.865550 5.126932 4.638744 4.612707 4.771604 41 H 3.907209 3.820870 2.739721 3.875050 3.818977 42 H 5.344876 6.099527 5.431068 6.173096 6.106327 43 H 4.866559 5.044453 4.688200 5.085143 5.396904 44 H 2.735796 1.091203 2.188984 2.810391 4.234234 45 H 3.311975 1.091438 2.178579 2.765559 4.189096 46 H 6.001789 4.198312 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861015 6.236307 5.758708 10.319302 6.777347 27 C 4.886683 7.252467 6.585221 10.595941 7.417490 28 C 6.136733 8.537702 7.935275 11.943180 8.798840 29 C 6.574813 8.974358 8.560528 12.967548 9.573612 30 C 5.854533 8.179458 7.946962 12.750065 9.092421 31 C 4.506646 6.814097 6.585692 11.490374 7.752083 32 H 6.803340 8.041420 7.145998 9.020310 7.254891 33 H 5.688022 7.593464 7.199366 11.311993 8.078400 34 H 2.488812 4.244439 3.228608 7.126984 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734843 2.724670 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185300 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027464 2.685805 4.597540 2.150717 41 H 4.924845 7.180331 6.336995 9.863346 6.983872 42 H 7.639943 10.041100 9.638632 13.992604 10.647015 43 H 6.488372 8.720223 8.631107 13.624526 9.850646 44 H 3.342819 5.069578 4.941405 9.816857 6.063090 45 H 2.571807 3.923463 3.505995 8.053131 4.429672 46 H 2.756897 4.791132 4.174008 8.553728 5.068479 47 H 2.695050 4.494710 4.395788 9.426843 5.581153 48 H 3.437680 5.711735 5.399115 10.229171 6.520908 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038173 9.086522 9.048281 7.955087 6.740157 27 C 8.738889 9.656889 9.422240 8.215509 7.123183 28 C 10.120801 11.042768 10.790435 9.565348 8.493512 29 C 10.854727 11.875772 11.752161 10.585365 9.433388 30 C 10.305495 11.423939 11.461630 10.390984 9.153348 31 C 8.942564 10.082168 10.175549 9.153875 7.886930 32 H 8.055121 8.510758 8.220159 7.432391 6.915343 33 H 9.090232 10.064962 10.129807 9.235318 8.168621 34 H 5.154739 6.041347 5.872637 4.756440 3.573426 35 H 6.798246 8.069778 8.394587 7.545728 6.169666 36 H 2.924828 4.245390 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129837 8.761523 7.499719 6.508652 42 H 11.934019 12.945462 12.795722 11.609549 10.477806 43 H 11.013559 12.184059 12.307444 11.285917 10.016260 44 H 7.009753 8.170532 8.489854 7.732939 6.498062 45 H 5.365050 6.456350 6.741777 6.029287 4.846806 46 H 6.425262 7.410927 7.280214 6.125168 4.893782 47 H 6.780479 7.934150 8.075858 7.110730 5.798479 48 H 7.825600 8.926435 8.915818 7.805258 6.523442 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532944 5.462906 6.244210 7.014395 7.069437 33 H 3.045267 3.540211 3.908233 3.884747 3.429491 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021808 4.066066 36 H 7.287365 8.326461 9.605256 10.008541 9.167170 37 H 8.326616 9.166136 10.530121 11.147969 10.475016 38 H 10.060483 10.675865 12.061985 12.863602 12.365158 39 H 8.191618 8.269797 9.571485 10.685920 10.631831 40 H 5.930622 6.197836 7.548626 8.540431 8.353467 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969555 4.035291 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347393 3.694098 4.800138 5.516431 5.289825 47 H 4.007577 4.730945 5.656621 5.990076 5.435392 48 H 2.667836 3.178191 3.938665 4.280921 3.910816 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967814 4.926344 0.000000 35 H 2.796751 7.125198 4.719863 3.514824 0.000000 36 H 7.805894 8.862631 8.517811 5.285146 5.201969 37 H 9.093503 8.520121 9.255236 5.683790 6.805548 38 H 11.009770 9.279386 10.905240 7.065408 8.938875 39 H 9.467404 7.467693 9.521311 5.037057 8.088453 40 H 7.143348 6.521050 7.581749 2.782635 5.628290 41 H 3.371846 5.124639 4.129506 3.185817 4.516370 42 H 3.388286 7.772699 4.646762 6.937084 6.028556 43 H 2.134559 7.862631 3.941959 6.556737 4.534211 44 H 2.799888 5.165123 2.693948 3.631326 2.579788 45 H 4.099203 4.604730 3.798469 2.526325 3.094638 46 H 4.288388 7.320203 6.177620 2.623589 3.062939 47 H 4.441996 8.546110 6.759276 3.893384 2.514762 48 H 3.111576 7.776579 5.647239 3.725148 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304597 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753795 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866424 10.171793 7.449287 5.535784 42 H 11.070753 12.231053 13.937637 11.671089 9.565521 43 H 9.656054 11.097385 13.092069 11.581012 9.260676 44 H 5.955578 7.009290 8.973161 8.261316 6.070339 45 H 4.829161 5.474955 7.277817 6.600991 4.538321 46 H 5.804338 6.860892 8.438122 6.353305 4.009202 47 H 5.388493 6.968748 8.867403 7.527511 5.133072 48 H 6.710698 8.105399 9.918129 8.070751 5.680629 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966875 4.506961 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522587 6.479417 6.126621 4.755406 4.377777 47 H 4.895917 6.910536 6.020036 4.915172 4.848636 48 H 3.518311 5.183447 4.621822 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905325624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2736 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 -0.000002957 -0.000001216 2 9 -0.000001003 -0.000001310 -0.000000233 3 9 0.000000995 0.000002858 0.000000898 4 8 0.000000434 0.000000838 0.000000267 5 7 -0.000002202 0.000000729 0.000000830 6 7 -0.000001849 0.000001266 0.000001203 7 7 -0.000003039 0.000002071 0.000001864 8 7 0.000000660 -0.000000895 -0.000000639 9 7 0.000001283 0.000001286 0.000000163 10 6 -0.000002588 0.000002340 0.000001482 11 6 -0.000002290 0.000001381 0.000001107 12 6 -0.000001454 -0.000000304 0.000000253 13 6 -0.000000101 -0.000000083 0.000000050 14 6 0.000000544 -0.000001062 -0.000000557 15 6 0.000001833 -0.000000887 -0.000000873 16 6 0.000000366 -0.000001493 -0.000000734 17 6 0.000000122 -0.000002607 -0.000001139 18 6 0.000000411 -0.000001486 -0.000000690 19 6 0.000001211 0.000000731 0.000000049 20 6 0.000000624 -0.000000930 -0.000000515 21 6 0.000000198 -0.000001405 -0.000000616 22 6 0.000000318 -0.000000813 -0.000000427 23 6 0.000000936 0.000000238 -0.000000184 24 6 0.000001382 0.000000729 -0.000000184 25 6 0.000001228 0.000000134 -0.000000291 26 6 -0.000000044 0.000000408 0.000000158 27 6 0.000000480 0.000001448 0.000000449 28 6 0.000000537 0.000001843 0.000000554 29 6 0.000000059 0.000001162 0.000000497 30 6 -0.000000418 0.000000105 0.000000143 31 6 -0.000000433 -0.000000281 -0.000000025 32 1 -0.000002821 0.000002887 0.000001987 33 1 -0.000002619 0.000000811 0.000001078 34 1 0.000000493 0.000000548 0.000000075 35 1 0.000000129 -0.000001760 -0.000000751 36 1 0.000000044 -0.000003271 -0.000001347 37 1 -0.000000251 -0.000002231 -0.000000850 38 1 0.000000070 -0.000001241 -0.000000526 39 1 0.000001841 0.000001548 0.000000135 40 1 0.000001516 0.000000549 -0.000000188 41 1 0.000000848 0.000001991 0.000000594 42 1 0.000000117 0.000001484 0.000000582 43 1 -0.000000815 -0.000000459 0.000000042 44 1 -0.000001838 -0.000000895 0.000000160 45 1 -0.000001476 -0.000000571 0.000000177 46 1 0.000002243 -0.000000200 -0.000000711 47 1 0.000002285 -0.000001619 -0.000001302 48 1 0.000001933 -0.000000621 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001240 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 0.000000062 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= 3.50D-11 DEPred=-1.16D-12 R=-3.02D+01 Trust test=-3.02D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.05154854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11165 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08659 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09374 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 -0.00000 0.00000 0.00000 0.00000 1.23791 D6 -0.88182 0.00000 0.00000 0.00000 0.00000 -0.88182 D7 -2.98005 -0.00000 0.00000 0.00000 0.00000 -2.98004 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 -0.00000 -0.00000 3.08477 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.684365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947797 6.665213 2 9 0 -2.011070 10.803308 2.889640 3 9 0 2.350923 9.528687 -0.056998 4 8 0 1.107017 8.410681 4.442765 5 7 0 1.133996 11.171111 5.057329 6 7 0 2.183014 10.901935 5.860164 7 7 0 2.700871 12.556648 4.412180 8 7 0 -0.483142 7.355942 6.490732 9 7 0 3.712766 4.224528 12.038993 10 6 0 3.095355 11.756920 5.438379 11 6 0 1.461317 12.153725 4.199030 12 6 0 -0.086770 10.393074 5.138068 13 6 0 -0.044948 9.172869 4.182941 14 6 0 -1.330282 8.308134 4.366295 15 6 0 -1.303735 7.079558 3.447128 16 6 0 -1.463345 7.861007 5.798922 17 6 0 -2.194679 7.256113 8.036014 18 6 0 -0.876027 7.013144 7.769750 19 6 0 2.938088 4.697868 11.320218 20 6 0 0.107439 6.424290 8.696805 21 6 0 -0.143011 6.371738 10.074292 22 6 0 0.779594 5.803445 10.938324 23 6 0 1.975741 5.285416 10.427489 24 6 0 2.242365 5.339980 9.055142 25 6 0 1.310119 5.907364 8.199178 26 6 0 0.061348 9.664371 2.744315 27 6 0 1.175569 9.352823 1.966131 28 6 0 1.266261 9.841971 0.672079 29 6 0 0.287218 10.640540 0.103497 30 6 0 -0.829283 10.957377 0.870842 31 6 0 -0.919816 10.467453 2.162873 32 1 0 4.075979 11.809852 5.889578 33 1 0 0.773165 12.537926 3.458415 34 1 0 0.973110 7.974671 5.303967 35 1 0 -2.195467 8.928504 4.118926 36 1 0 -2.751180 7.051694 8.938601 37 1 0 -1.057097 6.792237 10.479406 38 1 0 0.584376 5.765898 12.003952 39 1 0 3.171321 4.937218 8.667605 40 1 0 1.505737 5.947099 7.133912 41 1 0 1.965745 8.735891 2.374010 42 1 0 0.400660 11.002024 -0.911384 43 1 0 -1.628445 11.578238 0.483487 44 1 0 -0.935165 11.038161 4.903947 45 1 0 -0.171124 10.053111 6.171774 46 1 0 -0.415893 6.478984 3.655715 47 1 0 -2.191678 6.465497 3.611369 48 1 0 -1.283267 7.386188 2.398955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660345 4.226029 4.800532 0.000000 5 N 5.455333 3.837394 5.507704 2.828142 0.000000 6 N 5.988055 5.140436 6.076744 3.061558 1.348125 7 N 7.641821 5.253067 5.409673 4.441885 2.188842 8 N 2.555500 5.214093 7.458252 2.799151 4.384666 9 N 9.343794 12.639356 13.277866 9.056296 10.180801 10 C 7.260755 5.786279 5.976485 4.017717 2.082139 11 C 6.583823 3.949126 5.078976 3.767666 1.345120 12 C 4.072397 2.987750 5.803294 2.416289 1.449872 13 C 4.022148 2.862969 4.883020 1.405511 2.479402 14 C 2.842662 2.978234 5.882733 2.440654 3.840160 15 C 3.723328 3.831114 5.624381 2.928294 5.027533 16 C 1.734084 4.173854 7.184817 2.957713 4.272345 17 C 1.716941 6.253117 9.556356 5.014545 5.939684 18 C 2.539519 6.282447 8.831713 4.117572 5.355941 19 C 8.188669 11.525850 12.374273 8.027277 9.185935 20 C 3.984497 7.575424 9.555081 4.800183 6.068930 21 C 4.696625 8.645674 10.900875 6.118329 7.059366 22 C 6.071652 9.877639 11.715102 7.006938 7.970166 23 C 6.755328 10.156819 11.316828 6.807268 8.011777 24 C 6.293537 9.271089 10.029365 5.656169 7.156332 25 C 4.977571 7.949325 9.075335 4.518682 6.132640 26 C 5.240889 2.369222 3.620487 2.355821 2.961565 27 C 6.417435 3.620973 2.346367 2.650669 3.586559 28 C 7.575780 4.072179 1.343947 4.036338 4.584160 29 C 7.801993 3.615414 2.349650 4.947078 5.053611 30 C 6.869147 2.344334 3.607736 4.795159 4.628911 31 C 5.549275 1.353449 4.062861 3.679166 3.618169 32 H 8.066271 6.860388 6.598583 4.739448 3.123443 33 H 6.731418 3.329319 4.889067 4.256119 2.134223 34 H 4.164961 4.768175 5.749199 0.974528 3.209975 35 H 2.834522 2.249453 6.202275 3.358483 4.122524 36 H 2.452789 7.156278 10.634273 6.078246 6.865018 37 H 4.417688 8.637321 11.406953 6.613909 7.305775 38 H 6.771034 10.732312 12.757186 8.027427 8.818956 39 H 7.120633 9.728981 9.893096 5.845988 7.486402 40 H 4.918572 7.346056 8.077827 3.670216 5.633887 41 H 6.582426 4.511668 2.585863 2.263388 3.717836 42 H 8.834451 4.505964 2.589251 5.990067 6.015970 43 H 7.292116 2.556656 4.508676 5.761254 5.358811 44 H 4.094465 2.295683 6.139044 3.359589 2.079093 45 H 3.531369 3.836743 6.740426 2.705677 2.048230 46 H 4.207422 4.672392 5.544384 2.582665 5.136412 47 H 3.481115 4.401149 6.593578 3.918718 5.940851 48 H 4.619303 3.528056 4.881531 3.307597 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481079 6.442489 0.000000 9 N 9.225282 11.340919 7.628538 0.000000 10 C 1.319571 1.359510 5.769029 10.034253 0.000000 11 C 2.201634 1.320710 5.661408 11.375685 2.088905 12 C 2.435628 3.602625 3.348281 10.005509 3.475081 13 C 3.281244 4.363718 2.969704 10.016189 4.256166 14 C 4.615485 5.856806 2.477408 10.048804 5.712246 15 C 5.708830 6.853226 3.164378 10.350682 6.722708 16 C 4.748361 6.427503 1.301726 8.885640 6.007486 17 C 6.098404 8.074296 2.308077 7.753209 7.415486 18 C 5.303484 7.402561 1.381215 6.860017 6.611398 19 C 8.298962 10.466026 6.487997 1.157935 9.189722 20 C 5.692438 7.917684 2.466479 5.385867 6.926899 21 C 6.609989 8.854394 3.731789 4.830898 7.808898 22 C 7.331569 9.585803 4.877071 3.508269 8.429473 23 C 7.242148 9.464702 5.082445 2.596090 8.247734 24 C 6.414574 8.593464 4.250728 3.508515 7.415234 25 C 5.583787 7.777437 2.869312 4.832063 6.710171 26 C 3.967562 4.256069 4.434067 11.371710 4.565298 27 C 4.310243 4.309779 5.216404 11.584444 4.639157 28 C 5.374029 4.839001 6.564867 12.913086 5.452544 29 C 6.066431 5.297352 7.223490 13.976968 6.131306 30 C 5.828409 5.249832 6.683810 13.809021 6.074904 31 C 4.846265 4.746945 5.348135 12.568717 5.339781 32 H 2.099642 2.152052 6.401897 9.771611 1.080743 33 H 3.229945 2.150830 6.134021 12.303665 3.150047 34 H 3.215914 4.977445 1.977854 8.181067 4.339055 35 H 5.108565 6.101111 3.321216 10.943586 6.142776 36 H 6.974769 8.973176 3.350915 7.706354 8.280863 37 H 6.980354 9.173985 4.068994 5.637113 8.203834 38 H 8.165822 10.403309 5.836388 3.487675 9.236022 39 H 6.666058 8.739890 4.893271 3.488172 7.545993 40 H 5.160575 7.247227 2.520745 5.647836 6.257454 41 H 4.110016 4.392349 4.984848 10.808162 4.448932 42 H 7.002904 6.004011 8.298574 14.987219 6.939073 43 H 6.625199 5.927469 7.431453 14.701541 6.848151 44 H 3.264345 3.970944 4.034965 10.905858 4.128841 45 H 2.521818 4.196691 2.733828 9.136807 3.756423 46 H 5.583584 6.872005 2.968316 9.612895 6.585087 47 H 6.623972 7.853691 3.464495 10.531346 7.699990 48 H 6.029557 6.830819 4.169383 11.308703 6.893020 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339849 1.550134 0.000000 14 C 4.754952 2.547338 1.559958 0.000000 15 C 5.827353 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956865 2.518775 1.506668 2.483359 17 C 7.216326 4.762551 4.810558 3.914175 4.677909 18 C 6.681227 4.355755 4.268525 3.669721 4.344238 19 C 10.415468 8.933315 8.936715 8.922446 9.254786 20 C 7.408737 5.334189 5.287048 4.936519 5.475390 21 C 8.397854 6.367151 6.524107 6.143327 6.765175 22 C 9.284874 7.447030 7.593951 7.342793 7.879514 23 C 9.286119 7.636760 7.628228 7.536889 7.918293 24 C 8.403511 6.804565 6.607662 6.599927 6.859358 25 C 7.418967 5.607432 5.350691 5.237023 5.548716 26 C 3.205150 2.506591 1.523980 2.531172 3.006436 27 C 3.593402 3.568866 2.536985 3.623735 3.675328 28 C 4.221567 4.698879 3.806982 4.768849 4.683663 29 C 4.521241 5.054504 4.348132 5.121316 5.137275 30 C 4.213660 4.367949 3.843130 4.414486 4.679726 31 C 3.557982 3.090514 2.553823 3.112267 3.643424 32 H 3.132516 4.460998 5.181537 6.618919 7.568525 33 H 1.081515 2.856766 3.538058 4.810393 5.840156 34 H 4.350141 2.645664 1.931015 2.509191 3.071336 35 H 4.876529 2.762285 2.165304 1.092975 2.159884 36 H 8.138759 5.719087 5.868508 4.950109 5.679098 37 H 8.633139 6.514404 6.807153 6.304181 7.042466 38 H 10.123743 8.306718 8.554047 8.274218 8.860582 39 H 8.658536 7.269055 6.956820 7.080168 7.202022 40 H 6.865690 5.127003 4.638798 4.612721 4.771580 41 H 3.907267 3.820876 2.739721 3.875045 3.818969 42 H 5.344879 6.099530 5.431069 6.173094 6.106335 43 H 4.866525 5.044452 4.688200 5.085143 5.396918 44 H 2.735784 1.091203 2.188983 2.810380 4.234230 45 H 3.311972 1.091438 2.178578 2.765565 4.189096 46 H 6.001816 4.198308 2.769943 2.164907 1.091999 47 H 6.785695 4.710341 3.502143 2.169614 1.092011 48 H 5.788127 4.239777 2.812164 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715930 3.024241 2.501925 3.721202 1.401056 22 C 5.973089 4.402266 3.774164 2.455044 2.421084 23 C 6.315428 5.195691 4.263942 1.438154 2.789777 24 C 5.539932 4.939387 3.765114 2.454976 2.421166 25 C 4.155726 3.758903 2.487246 3.722104 1.400459 26 C 3.861014 6.236300 5.758704 10.319297 6.777343 27 C 4.886683 7.252465 6.585221 10.595944 7.417491 28 C 6.136732 8.537699 7.935275 11.943185 8.798843 29 C 6.574811 8.974352 8.560524 12.967548 9.573611 30 C 5.854529 8.179447 7.946955 12.750059 9.092416 31 C 4.506643 6.814085 6.585684 11.490365 7.752075 32 H 6.803360 8.041448 7.146035 9.020365 7.254937 33 H 5.688016 7.593422 7.199351 11.312001 8.078395 34 H 2.488817 4.244442 3.228610 7.126981 3.829414 35 H 2.120834 4.259164 4.328746 9.803585 5.703634 36 H 3.488710 1.079882 2.209955 6.601543 2.936632 37 H 4.818116 2.734856 2.724670 4.588557 2.160833 38 H 6.861855 5.068374 4.649394 2.673601 3.405609 39 H 6.185306 5.879637 4.636446 2.673582 3.405819 40 H 3.776333 4.027454 2.685804 4.597539 2.150717 41 H 4.924846 7.180332 6.336997 9.863352 6.983877 42 H 7.639941 10.041093 9.638629 13.992605 10.647014 43 H 6.488367 8.720209 8.631097 13.624517 9.850637 44 H 3.342792 5.069527 4.941365 9.816819 6.063052 45 H 2.571804 3.923438 3.505969 8.053093 4.429642 46 H 2.756897 4.791141 4.174007 8.553723 5.068477 47 H 2.695052 4.494727 4.395792 9.426843 5.581156 48 H 3.437682 5.711745 5.399115 10.229166 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038143 9.086496 9.048277 7.955108 6.740182 27 C 8.738867 9.656870 9.422243 8.215537 7.123214 28 C 10.120779 11.042750 10.790440 9.565378 8.493543 29 C 10.854700 11.875748 11.752161 10.585391 9.433416 30 C 10.305462 11.423909 11.461624 10.391004 9.153370 31 C 8.942530 10.082137 10.175541 9.153892 7.886951 32 H 8.055110 8.510754 8.220214 7.432509 6.915461 33 H 9.090164 10.064905 10.129812 9.235385 8.168691 34 H 5.154718 6.041328 5.872635 4.756461 3.573455 35 H 6.798236 8.069769 8.394584 7.545733 6.169674 36 H 2.924839 4.245395 5.261208 5.280061 4.283736 37 H 1.084662 2.135826 3.386933 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409665 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875755 3.392106 2.145307 1.083807 41 H 8.326489 9.129823 8.761530 7.499751 6.508686 42 H 11.933993 12.945439 12.795723 11.609576 10.477834 43 H 11.013523 12.184026 12.307435 11.285934 10.016280 44 H 7.009670 8.170456 8.489815 7.732942 6.498071 45 H 5.364974 6.456279 6.741741 6.029291 4.846821 46 H 6.425270 7.410934 7.280210 6.125152 4.893764 47 H 6.780502 7.934169 8.075858 7.110711 5.798456 48 H 7.825605 8.926438 8.915814 7.805247 6.523431 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532904 5.462857 6.244146 7.014323 7.069372 33 H 3.045314 3.540300 3.908322 3.884803 3.429506 34 H 3.199721 3.616828 5.002713 5.884063 5.638950 35 H 2.743039 4.022245 4.969782 5.021798 4.066059 36 H 7.287357 8.326458 9.605252 10.008534 9.167159 37 H 8.326566 9.166093 10.530078 11.147920 10.474961 38 H 10.060443 10.675832 12.061952 12.863564 12.365114 39 H 8.191659 8.269846 9.571536 10.685966 10.631871 40 H 5.930677 6.197897 7.548686 8.540486 8.353517 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145306 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746697 3.990780 4.917911 4.969572 4.035304 45 H 3.457258 4.471176 5.688347 6.113847 5.417633 46 H 3.347402 3.694103 4.800146 5.516445 5.289841 47 H 4.007581 4.730942 5.656619 5.990081 5.435402 48 H 2.667842 3.178185 3.938662 4.280929 3.910834 31 32 33 34 35 31 C 0.000000 32 H 6.375604 0.000000 33 H 2.971779 4.165240 0.000000 34 H 4.434365 4.967832 4.926392 0.000000 35 H 2.796746 7.125195 4.719849 3.514825 0.000000 36 H 7.805882 8.862659 8.517758 5.285148 5.201972 37 H 9.093447 8.520062 9.255113 5.683754 6.805530 38 H 11.009725 9.279345 10.905146 7.065380 8.938861 39 H 9.467440 7.467861 9.521427 5.037094 8.088464 40 H 7.143397 6.521225 7.581882 2.782703 5.628306 41 H 3.371846 5.124602 4.129607 3.185817 4.516361 42 H 3.388286 7.772620 4.646816 6.937085 6.028546 43 H 2.134558 7.862564 3.941944 6.556738 4.534205 44 H 2.799898 5.165127 2.693928 3.631321 2.579781 45 H 4.099207 4.604742 3.798460 2.526316 3.094655 46 H 4.288402 7.320192 6.177667 2.623575 3.062939 47 H 4.442006 8.546104 6.759296 3.893376 2.514762 48 H 3.111595 7.776552 5.647280 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304629 0.000000 38 H 4.709096 2.464153 0.000000 39 H 6.294479 4.960165 4.302348 0.000000 40 H 4.753776 4.298222 4.959741 2.479162 0.000000 41 H 8.257104 8.866387 10.171766 7.449340 5.535850 42 H 11.070746 12.231004 13.937599 11.671138 9.565575 43 H 9.656039 11.097326 13.092020 11.581048 9.260722 44 H 5.955524 7.009171 8.973061 8.261347 6.070391 45 H 4.829134 5.474847 7.277725 6.601021 4.538381 46 H 5.804348 6.860907 8.438134 6.353282 4.009167 47 H 5.388513 6.968786 8.867433 7.527478 5.133023 48 H 6.710710 8.105407 9.918135 8.070736 5.680611 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485121 5.966893 4.506971 0.000000 45 H 4.552394 7.169274 6.066828 1.778051 0.000000 46 H 3.522584 6.479432 6.126639 4.755399 4.377768 47 H 4.895908 6.910541 6.020049 4.915164 4.848638 48 H 3.518295 5.183456 4.621845 4.442191 4.752210 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907840934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000047 0.000007 -0.000012 Rot= 1.000000 -0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3075 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 4.83D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000002844 -0.000001248 2 9 -0.000000906 -0.000001366 -0.000000316 3 9 0.000001147 0.000002842 0.000000832 4 8 0.000000210 0.000000838 0.000000002 5 7 -0.000001239 0.000000641 0.000000723 6 7 -0.000002469 0.000001527 0.000000950 7 7 -0.000002554 0.000002300 0.000001342 8 7 0.000000366 -0.000000847 -0.000000364 9 7 0.000001241 0.000001277 0.000000090 10 6 -0.000002912 0.000002034 0.000002008 11 6 -0.000002784 0.000001163 0.000001498 12 6 -0.000001773 -0.000000331 0.000000467 13 6 0.000000058 0.000000405 -0.000000351 14 6 0.000000168 -0.000001621 -0.000000734 15 6 0.000002169 -0.000000666 -0.000000806 16 6 0.000000884 -0.000001542 -0.000000826 17 6 0.000000331 -0.000002664 -0.000001200 18 6 0.000000518 -0.000001532 -0.000000643 19 6 0.000001346 0.000000628 0.000000272 20 6 0.000000842 -0.000000974 -0.000000702 21 6 0.000000259 -0.000001410 -0.000000849 22 6 0.000000591 -0.000001029 -0.000000458 23 6 0.000000767 0.000000357 -0.000000476 24 6 0.000001580 0.000000636 0.000000318 25 6 0.000000650 0.000000445 -0.000000156 26 6 -0.000000084 0.000000277 0.000000494 27 6 0.000000497 0.000001579 0.000000371 28 6 0.000000413 0.000001786 0.000000890 29 6 0.000000102 0.000001091 0.000000417 30 6 -0.000000507 0.000000101 0.000000089 31 6 -0.000000519 -0.000000292 0.000000364 32 1 -0.000002764 0.000002991 0.000001923 33 1 -0.000002617 0.000000664 0.000000930 34 1 0.000000545 0.000000549 0.000000204 35 1 0.000000096 -0.000001657 -0.000000764 36 1 -0.000000013 -0.000003233 -0.000001397 37 1 -0.000000313 -0.000002291 -0.000000897 38 1 0.000000104 -0.000001310 -0.000000584 39 1 0.000001740 0.000001614 0.000000182 40 1 0.000001497 0.000000605 -0.000000200 41 1 0.000000916 0.000002007 0.000000531 42 1 0.000000072 0.000001497 0.000000565 43 1 -0.000000762 -0.000000486 -0.000000021 44 1 -0.000001740 -0.000000792 0.000000032 45 1 -0.000001336 -0.000000548 0.000000179 46 1 0.000002164 -0.000000224 -0.000000718 47 1 0.000002146 -0.000001658 -0.000001267 48 1 0.000001904 -0.000000538 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000121 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= 1.07D-10 DEPred=-3.68D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.29606598D-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: 0.36888 0.63112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.879728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947792 6.665216 2 9 0 -2.011077 10.803309 2.889634 3 9 0 2.350915 9.528678 -0.057002 4 8 0 1.107008 8.410684 4.442762 5 7 0 1.134007 11.171103 5.057327 6 7 0 2.183005 10.901933 5.860191 7 7 0 2.700911 12.556612 4.412184 8 7 0 -0.483142 7.355955 6.490737 9 7 0 3.712778 4.224538 12.038989 10 6 0 3.095364 11.756900 5.438409 11 6 0 1.461357 12.153697 4.199016 12 6 0 -0.086770 10.393083 5.138060 13 6 0 -0.044955 9.172874 4.182938 14 6 0 -1.330291 8.308143 4.366299 15 6 0 -1.303752 7.079568 3.447131 16 6 0 -1.463348 7.861015 5.798926 17 6 0 -2.194681 7.256107 8.036015 18 6 0 -0.876027 7.013148 7.769753 19 6 0 2.938098 4.697876 11.320215 20 6 0 0.107441 6.424296 8.696806 21 6 0 -0.143029 6.371696 10.074288 22 6 0 0.779578 5.803404 10.938318 23 6 0 1.975749 5.285424 10.427488 24 6 0 2.242392 5.340035 9.055147 25 6 0 1.310143 5.907417 8.199184 26 6 0 0.061340 9.664371 2.744312 27 6 0 1.175561 9.352820 1.966128 28 6 0 1.266253 9.841964 0.672075 29 6 0 0.287210 10.640530 0.103490 30 6 0 -0.829291 10.957371 0.870834 31 6 0 -0.919823 10.467451 2.162868 32 1 0 4.075978 11.809831 5.889627 33 1 0 0.773225 12.537889 3.458377 34 1 0 0.973104 7.974681 5.303969 35 1 0 -2.195474 8.928516 4.118935 36 1 0 -2.751184 7.051683 8.938600 37 1 0 -1.057134 6.792155 10.479400 38 1 0 0.584345 5.765820 12.003942 39 1 0 3.171365 4.937311 8.667613 40 1 0 1.505778 5.947189 7.133922 41 1 0 1.965738 8.735890 2.374008 42 1 0 0.400651 11.002011 -0.911392 43 1 0 -1.628453 11.578231 0.483478 44 1 0 -0.935155 11.038180 4.903930 45 1 0 -0.171134 10.053128 6.171767 46 1 0 -0.415912 6.478990 3.655713 47 1 0 -2.191698 6.465511 3.611375 48 1 0 -1.283288 7.386200 2.398959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828583 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660344 4.226028 4.800531 0.000000 5 N 5.455345 3.837411 5.507702 2.828133 0.000000 6 N 5.988049 5.140453 6.076775 3.061567 1.348124 7 N 7.641835 5.253100 5.409668 4.441866 2.188842 8 N 2.555499 5.214094 7.458250 2.799148 4.384655 9 N 9.343796 12.639361 13.277860 9.056297 10.180788 10 C 7.260754 5.786305 5.976514 4.017715 2.082139 11 C 6.583845 3.949155 5.078949 3.767642 1.345119 12 C 4.072413 2.987752 5.803290 2.416289 1.449873 13 C 4.022153 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978232 5.882735 2.440653 3.840160 15 C 3.723318 3.831104 5.624383 2.928296 5.027531 16 C 1.734084 4.173857 7.184817 2.957709 4.272342 17 C 1.716941 6.253126 9.556356 5.014545 5.939693 18 C 2.539520 6.282453 8.831712 4.117572 5.355939 19 C 8.188671 11.525855 12.374267 8.027278 9.185923 20 C 3.984497 7.575429 9.555078 4.800183 6.068923 21 C 4.696625 8.645695 10.900886 6.118345 7.059393 22 C 6.071652 9.877658 11.715111 7.006951 7.970187 23 C 6.755329 10.156824 11.316823 6.807268 8.011765 24 C 6.293539 9.271080 10.029345 5.656154 7.156287 25 C 4.977573 7.949313 9.075315 4.518662 6.132592 26 C 5.240894 2.369221 3.620487 2.355820 2.961570 27 C 6.417438 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584161 29 C 7.801998 3.615414 2.349650 4.947077 5.053620 30 C 6.869154 2.344334 3.607736 4.795158 4.628924 31 C 5.549282 1.353449 4.062862 3.679165 3.618181 32 H 8.066262 6.860415 6.598628 4.739452 3.123442 33 H 6.731451 3.329350 4.889002 4.256083 2.134223 34 H 4.164961 4.768174 5.749198 0.974528 3.209960 35 H 2.834521 2.249452 6.202282 3.358482 4.122527 36 H 2.452788 7.156287 10.634274 6.078247 6.865029 37 H 4.417687 8.637355 11.406977 6.613935 7.305831 38 H 6.771034 10.732340 12.757203 8.027448 8.818996 39 H 7.120635 9.728961 9.893063 5.845960 7.486332 40 H 4.918575 7.346030 8.077791 3.670172 5.633804 41 H 6.582428 4.511668 2.585862 2.263387 3.717827 42 H 8.834456 4.505964 2.589252 5.990065 6.015979 43 H 7.292124 2.556657 4.508675 5.761253 5.358828 44 H 4.094499 2.295683 6.139030 3.359589 2.079094 45 H 3.531379 3.836738 6.740426 2.705684 2.048229 46 H 4.207412 4.672383 5.544383 2.582668 5.136409 47 H 3.481100 4.401139 6.593581 3.918719 5.940849 48 H 4.619294 3.528041 4.881535 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481059 6.442469 0.000000 9 N 9.225257 11.340876 7.628540 0.000000 10 C 1.319571 1.359510 5.769005 10.034208 0.000000 11 C 2.201634 1.320710 5.661395 11.375660 2.088905 12 C 2.435627 3.602626 3.348282 10.005515 3.475080 13 C 3.281253 4.363715 2.969704 10.016193 4.256172 14 C 4.615485 5.856806 2.477410 10.048808 5.712247 15 C 5.708836 6.853223 3.164384 10.350690 6.722711 16 C 4.748349 6.427498 1.301726 8.885641 6.007474 17 C 6.098393 8.074300 2.308077 7.753211 7.415475 18 C 5.303466 7.402549 1.381215 6.860018 6.611376 19 C 8.298937 10.465986 6.487998 1.157935 9.189679 20 C 5.692415 7.917662 2.466479 5.385868 6.926868 21 C 6.610000 8.854411 3.731793 4.830899 7.808904 22 C 7.331574 9.585810 4.877074 3.508269 8.429471 23 C 7.242122 9.464666 5.082446 2.596090 8.247694 24 C 6.414514 8.593388 4.250726 3.508515 7.415154 25 C 5.583723 7.777364 2.869308 4.832063 6.710093 26 C 3.967584 4.256077 4.434067 11.371711 4.565319 27 C 4.310269 4.309775 5.216403 11.584441 4.639179 28 C 5.374059 4.839005 6.564865 12.913083 5.452574 29 C 6.066463 5.297374 7.223490 13.976967 6.131343 30 C 5.828437 5.249863 6.683810 13.809023 6.074941 31 C 4.846288 4.746971 5.348135 12.568720 5.339810 32 H 2.099642 2.152052 6.401869 9.771553 1.080743 33 H 3.229944 2.150831 6.134012 12.303645 3.150048 34 H 3.215906 4.977418 1.977851 8.181068 4.339038 35 H 5.108564 6.101120 3.321216 10.943587 6.142779 36 H 6.974758 8.973183 3.350915 7.706359 8.280853 37 H 6.980392 9.174038 4.069001 5.637113 8.203873 38 H 8.165847 10.403340 5.836393 3.487674 9.236043 39 H 6.665973 8.739779 4.893266 3.488173 7.545882 40 H 5.160477 7.247115 2.520737 5.647836 6.257340 41 H 4.110039 4.392329 4.984846 10.808159 4.448945 42 H 7.002937 6.004036 8.298574 14.987217 6.939114 43 H 6.625227 5.927508 7.431454 14.701543 6.848190 44 H 3.264340 3.970947 4.034979 10.905873 4.128838 45 H 2.521809 4.196690 2.733831 9.136822 3.756416 46 H 5.583593 6.871995 2.968324 9.612905 6.585089 47 H 6.623974 7.853688 3.464502 10.531356 7.699992 48 H 6.029568 6.830818 4.169388 11.308712 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754952 2.547339 1.559958 0.000000 15 C 5.827345 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518776 1.506668 2.483359 17 C 7.216340 4.762568 4.810563 3.914175 4.677903 18 C 6.681225 4.355766 4.268529 3.669722 4.344240 19 C 10.415446 8.933323 8.936718 8.922450 9.254793 20 C 7.408728 5.334198 5.287051 4.936521 5.475393 21 C 8.397881 6.367187 6.524126 6.143334 6.765173 22 C 9.284893 7.447061 7.593967 7.342799 7.879514 23 C 9.286100 7.636768 7.628231 7.536892 7.918299 24 C 8.403453 6.804548 6.607650 6.599926 6.859370 25 C 7.418910 5.607410 5.350676 5.237020 5.548729 26 C 3.205145 2.506589 1.523980 2.531172 3.006433 27 C 3.593380 3.568863 2.536984 3.623737 3.675329 28 C 4.221550 4.698875 3.806982 4.768851 4.683663 29 C 4.521242 5.054501 4.348131 5.121316 5.137271 30 C 4.213675 4.367948 3.843129 4.414486 4.679720 31 C 3.557997 3.090513 2.553822 3.112267 3.643417 32 H 3.132516 4.460998 5.181546 6.618919 7.568532 33 H 1.081515 2.856767 3.538040 4.810390 5.840139 34 H 4.350114 2.645663 1.931016 2.509193 3.071343 35 H 4.876538 2.762283 2.165304 1.092975 2.159884 36 H 8.138778 5.719105 5.868514 4.950108 5.679091 37 H 8.633201 6.514461 6.807185 6.304192 7.042459 38 H 10.123784 8.306762 8.554071 8.274226 8.860578 39 H 8.658448 7.269019 6.956796 7.080163 7.202039 40 H 6.865595 5.126954 4.638763 4.612713 4.771600 41 H 3.907232 3.820872 2.739721 3.875048 3.818974 42 H 5.344880 6.099528 5.431068 6.173095 6.106331 43 H 4.866550 5.044452 4.688199 5.085143 5.396910 44 H 2.735790 1.091203 2.188984 2.810388 4.234234 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001801 4.198311 2.769944 2.164907 1.091999 47 H 6.785690 4.710341 3.502143 2.169614 1.092012 48 H 5.788118 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155723 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758706 10.319298 6.777344 27 C 4.886683 7.252467 6.585222 10.595942 7.417491 28 C 6.136732 8.537701 7.935275 11.943182 8.798842 29 C 6.574812 8.974355 8.560526 12.967547 9.573611 30 C 5.854531 8.179453 7.946959 12.750061 9.092418 31 C 4.506645 6.814092 6.585688 11.490368 7.752078 32 H 6.803345 8.041428 7.146006 9.020308 7.254897 33 H 5.688020 7.593448 7.199358 11.311983 8.078393 34 H 2.488815 4.244442 3.228610 7.126982 3.829414 35 H 2.120834 4.259163 4.328746 9.803586 5.703634 36 H 3.488710 1.079882 2.209956 6.601547 2.936634 37 H 4.818123 2.734848 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185303 5.879641 4.636446 2.673582 3.405819 40 H 3.776328 4.027460 2.685804 4.597540 2.150717 41 H 4.924845 7.180332 6.336997 9.863349 6.983875 42 H 7.639942 10.041097 9.638631 13.992604 10.647014 43 H 6.488370 8.720217 8.631102 13.624520 9.850641 44 H 3.342811 5.069560 4.941389 9.816835 6.063072 45 H 2.571805 3.923453 3.505982 8.053108 4.429655 46 H 2.756897 4.791135 4.174009 8.553732 5.068482 47 H 2.695052 4.494718 4.395793 9.426852 5.581160 48 H 3.437681 5.711739 5.399116 10.229174 6.520910 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038160 9.086510 9.048278 7.955093 6.740166 27 C 8.738881 9.656882 9.422241 8.215520 7.123195 28 C 10.120793 11.042761 10.790437 9.565360 8.493525 29 C 10.854716 11.875762 11.752160 10.585375 9.433399 30 C 10.305480 11.423925 11.461626 10.390990 9.153356 31 C 8.942549 10.082154 10.175543 9.153879 7.886936 32 H 8.055105 8.510741 8.220160 7.432417 6.915373 33 H 9.090200 10.064932 10.129799 9.235334 8.168640 34 H 5.154731 6.041340 5.872635 4.756447 3.573436 35 H 6.798241 8.069774 8.394585 7.545730 6.169670 36 H 2.924832 4.245392 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129833 8.761527 7.499732 6.508666 42 H 11.934008 12.945452 12.795722 11.609560 10.477817 43 H 11.013543 12.184044 12.307438 11.285922 10.016267 44 H 7.009718 8.170498 8.489833 7.732934 6.498061 45 H 5.365016 6.456316 6.741755 6.029281 4.846805 46 H 6.425269 7.410934 7.280218 6.125168 4.893781 47 H 6.780493 7.934164 8.075866 7.110732 5.798478 48 H 7.825604 8.926439 8.915821 7.805258 6.523442 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532931 5.462890 6.244190 7.014372 7.069416 33 H 3.045287 3.540246 3.908269 3.884771 3.429500 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743043 4.022250 4.969788 5.021804 4.066063 36 H 7.287362 8.326460 9.605254 10.008538 9.167165 37 H 8.326596 9.166119 10.530104 11.147949 10.474993 38 H 10.060466 10.675852 12.061972 12.863586 12.365138 39 H 8.191633 8.269816 9.571505 10.685938 10.631845 40 H 5.930643 6.197860 7.548650 8.540453 8.353487 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969559 4.035294 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347398 3.694102 4.800143 5.516438 5.289833 47 H 4.007578 4.730944 5.656620 5.990078 5.435395 48 H 2.667837 3.178188 3.938663 4.280924 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375637 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434365 4.967817 4.926361 0.000000 35 H 2.796749 7.125198 4.719861 3.514825 0.000000 36 H 7.805889 8.862639 8.517791 5.285148 5.201970 37 H 9.093479 8.520090 9.255184 5.683777 6.805540 38 H 11.009750 9.279355 10.905195 7.065397 8.938869 39 H 9.467416 7.467735 9.521344 5.037069 8.088458 40 H 7.143367 6.521103 7.581794 2.782660 5.628297 41 H 3.371846 5.124628 4.129545 3.185818 4.516366 42 H 3.388286 7.772674 4.646785 6.937084 6.028552 43 H 2.134559 7.862609 3.941957 6.556737 4.534209 44 H 2.799890 5.165124 2.693939 3.631324 2.579788 45 H 4.099204 4.604734 3.798465 2.526320 3.094645 46 H 4.288395 7.320199 6.177641 2.623586 3.062939 47 H 4.442000 8.546108 6.759286 3.893384 2.514761 48 H 3.111584 7.776568 5.647257 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304609 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753788 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866411 10.171784 7.449308 5.535811 42 H 11.070750 12.231033 13.937621 11.671108 9.565543 43 H 9.656048 11.097359 13.092047 11.581025 9.260694 44 H 5.955560 7.009242 8.973117 8.261321 6.070355 45 H 4.829151 5.474910 7.277776 6.600994 4.538338 46 H 5.804341 6.860900 8.438131 6.353303 4.009194 47 H 5.388501 6.968766 8.867421 7.527508 5.133061 48 H 6.710703 8.105403 9.918134 8.070750 5.680627 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966879 4.506963 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479425 6.126630 4.755405 4.377774 47 H 4.895914 6.910537 6.020041 4.915170 4.848637 48 H 3.518303 5.183451 4.621832 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907907372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000023 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2795 394. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 -0.000002894 -0.000001250 2 9 -0.000000968 -0.000001326 -0.000000290 3 9 0.000001035 0.000002865 0.000000891 4 8 0.000000400 0.000000862 0.000000231 5 7 -0.000001835 0.000000899 0.000000739 6 7 -0.000002109 0.000001349 0.000001124 7 7 -0.000003046 0.000002252 0.000001503 8 7 0.000000559 -0.000000941 -0.000000410 9 7 0.000001295 0.000001218 0.000000162 10 6 -0.000002610 0.000002117 0.000001834 11 6 -0.000002588 0.000001099 0.000001228 12 6 -0.000001407 -0.000000296 0.000000320 13 6 -0.000000067 0.000000002 0.000000028 14 6 0.000000542 -0.000001126 -0.000000624 15 6 0.000001848 -0.000000869 -0.000000877 16 6 0.000000415 -0.000001516 -0.000000741 17 6 0.000000295 -0.000002631 -0.000001151 18 6 0.000000466 -0.000001500 -0.000000729 19 6 0.000001126 0.000000820 -0.000000006 20 6 0.000000610 -0.000000884 -0.000000579 21 6 0.000000238 -0.000001419 -0.000000696 22 6 0.000000407 -0.000000875 -0.000000469 23 6 0.000000944 0.000000214 -0.000000204 24 6 0.000001358 0.000000726 -0.000000074 25 6 0.000001177 0.000000183 -0.000000207 26 6 -0.000000001 0.000000375 0.000000170 27 6 0.000000500 0.000001461 0.000000484 28 6 0.000000527 0.000001810 0.000000627 29 6 0.000000070 0.000001169 0.000000429 30 6 -0.000000477 0.000000079 0.000000196 31 6 -0.000000516 -0.000000248 0.000000013 32 1 -0.000002734 0.000002939 0.000001987 33 1 -0.000002507 0.000000776 0.000001100 34 1 0.000000498 0.000000561 0.000000079 35 1 0.000000102 -0.000001728 -0.000000747 36 1 0.000000020 -0.000003269 -0.000001349 37 1 -0.000000264 -0.000002233 -0.000000846 38 1 0.000000070 -0.000001257 -0.000000539 39 1 0.000001809 0.000001556 0.000000143 40 1 0.000001519 0.000000556 -0.000000187 41 1 0.000000847 0.000002023 0.000000580 42 1 0.000000110 0.000001482 0.000000571 43 1 -0.000000810 -0.000000477 0.000000028 44 1 -0.000001848 -0.000000899 0.000000131 45 1 -0.000001463 -0.000000554 0.000000161 46 1 0.000002244 -0.000000198 -0.000000706 47 1 0.000002257 -0.000001633 -0.000001294 48 1 0.000001931 -0.000000618 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001240 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 0.000000035 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= -1.28D-10 DEPred=-5.88D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.15365542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80155 0.19845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 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3.14084 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000015 0.000004 NO Predicted change in Energy=-5.158254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947809 6.665224 2 9 0 -2.011080 10.803300 2.889624 3 9 0 2.350925 9.528677 -0.056995 4 8 0 1.107012 8.410695 4.442770 5 7 0 1.133999 11.171118 5.057323 6 7 0 2.182997 10.901955 5.860188 7 7 0 2.700896 12.556631 4.412175 8 7 0 -0.483140 7.355956 6.490741 9 7 0 3.712767 4.224499 12.038980 10 6 0 3.095352 11.756925 5.438403 11 6 0 1.461343 12.153710 4.199008 12 6 0 -0.086775 10.393092 5.138058 13 6 0 -0.044953 9.172880 4.182941 14 6 0 -1.330286 8.308145 4.366303 15 6 0 -1.303743 7.079566 3.447139 16 6 0 -1.463344 7.861021 5.798931 17 6 0 -2.194675 7.256121 8.036023 18 6 0 -0.876023 7.013154 7.769757 19 6 0 2.938090 4.697847 11.320209 20 6 0 0.107443 6.424294 8.696808 21 6 0 -0.143021 6.371703 10.074291 22 6 0 0.779583 5.803402 10.938319 23 6 0 1.975745 5.285405 10.427485 24 6 0 2.242382 5.340008 9.055142 25 6 0 1.310136 5.907399 8.199182 26 6 0 0.061343 9.664371 2.744312 27 6 0 1.175567 9.352823 1.966132 28 6 0 1.266259 9.841962 0.672077 29 6 0 0.287214 10.640520 0.103487 30 6 0 -0.829291 10.957359 0.870827 31 6 0 -0.919823 10.467444 2.162863 32 1 0 4.075967 11.809862 5.889621 33 1 0 0.773210 12.537896 3.458368 34 1 0 0.973106 7.974690 5.303975 35 1 0 -2.195472 8.928514 4.118936 36 1 0 -2.751177 7.051701 8.938609 37 1 0 -1.057119 6.792175 10.479407 38 1 0 0.584354 5.765824 12.003944 39 1 0 3.171348 4.937270 8.667605 40 1 0 1.505766 5.947164 7.133919 41 1 0 1.965746 8.735898 2.374017 42 1 0 0.400656 11.001997 -0.911396 43 1 0 -1.628454 11.578213 0.483466 44 1 0 -0.935163 11.038184 4.903924 45 1 0 -0.171138 10.053139 6.171766 46 1 0 -0.415900 6.478993 3.655724 47 1 0 -2.191686 6.465507 3.611385 48 1 0 -1.283279 7.386195 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660342 4.226029 4.800530 0.000000 5 N 5.455336 3.837411 5.507700 2.828133 0.000000 6 N 5.988041 5.140453 6.076771 3.061567 1.348124 7 N 7.641825 5.253098 5.409664 4.441867 2.188842 8 N 2.555499 5.214098 7.458249 2.799150 4.384664 9 N 9.343796 12.639373 13.277858 9.056302 10.180820 10 C 7.260745 5.786305 5.976509 4.017716 2.082139 11 C 6.583835 3.949154 5.078948 3.767643 1.345119 12 C 4.072404 2.987754 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723324 3.831102 5.624384 2.928297 5.027531 16 C 1.734084 4.173858 7.184817 2.957709 4.272343 17 C 1.716941 6.253127 9.556355 5.014543 5.939690 18 C 2.539520 6.282457 8.831710 4.117572 5.355946 19 C 8.188670 11.525867 12.374266 8.027282 9.185953 20 C 3.984497 7.575435 9.555076 4.800184 6.068938 21 C 4.696625 8.645701 10.900882 6.118342 7.059401 22 C 6.071652 9.877665 11.715107 7.006950 7.970201 23 C 6.755329 10.156834 11.316821 6.807272 8.011791 24 C 6.293538 9.271091 10.029346 5.656162 7.156320 25 C 4.977572 7.949323 9.075316 4.518670 6.132621 26 C 5.240892 2.369222 3.620487 2.355820 2.961569 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584160 29 C 7.801997 3.615414 2.349650 4.947077 5.053619 30 C 6.869153 2.344334 3.607736 4.795158 4.628924 31 C 5.549279 1.353449 4.062862 3.679165 3.618181 32 H 8.066254 6.860414 6.598622 4.739453 3.123442 33 H 6.731441 3.329348 4.889003 4.256085 2.134223 34 H 4.164957 4.768175 5.749197 0.974528 3.209965 35 H 2.834521 2.249451 6.202283 3.358482 4.122525 36 H 2.452788 7.156288 10.634273 6.078245 6.865025 37 H 4.417688 8.637359 11.406970 6.613929 7.305829 38 H 6.771034 10.732347 12.757197 8.027445 8.819006 39 H 7.120634 9.728974 9.893066 5.845972 7.486373 40 H 4.918573 7.346040 8.077795 3.670187 5.633840 41 H 6.582427 4.511668 2.585862 2.263386 3.717826 42 H 8.834455 4.505964 2.589252 5.990065 6.015979 43 H 7.292123 2.556656 4.508675 5.761253 5.358828 44 H 4.094488 2.295686 6.139031 3.359589 2.079094 45 H 3.531369 3.836741 6.740425 2.705683 2.048229 46 H 4.207419 4.672381 5.544383 2.582668 5.136410 47 H 3.481109 4.401138 6.593583 3.918720 5.940849 48 H 4.619299 3.528038 4.881538 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442478 0.000000 9 N 9.225296 11.340919 7.628539 0.000000 10 C 1.319571 1.359510 5.769016 10.034254 0.000000 11 C 2.201634 1.320710 5.661404 11.375695 2.088905 12 C 2.435627 3.602626 3.348290 10.005538 3.475080 13 C 3.281253 4.363715 2.969707 10.016201 4.256171 14 C 4.615485 5.856805 2.477409 10.048807 5.712247 15 C 5.708836 6.853222 3.164378 10.350677 6.722712 16 C 4.748351 6.427498 1.301726 8.885641 6.007475 17 C 6.098391 8.074298 2.308077 7.753210 7.415474 18 C 5.303474 7.402557 1.381215 6.860018 6.611384 19 C 8.298973 10.466025 6.487998 1.157935 9.189720 20 C 5.692433 7.917678 2.466479 5.385868 6.926887 21 C 6.610009 8.854420 3.731792 4.830899 7.808914 22 C 7.331592 9.585828 4.877074 3.508269 8.429490 23 C 7.242154 9.464699 5.082445 2.596090 8.247729 24 C 6.414555 8.593429 4.250726 3.508515 7.415200 25 C 5.583759 7.777397 2.869308 4.832063 6.710131 26 C 3.967582 4.256075 4.434069 11.371717 4.565317 27 C 4.310266 4.309773 5.216403 11.584444 4.639176 28 C 5.374056 4.839002 6.564865 12.913085 5.452571 29 C 6.066461 5.297371 7.223491 13.976972 6.131340 30 C 5.828436 5.249860 6.683812 13.809030 6.074939 31 C 4.846287 4.746969 5.348137 12.568729 5.339809 32 H 2.099642 2.152052 6.401881 9.771605 1.080743 33 H 3.229944 2.150831 6.134019 12.303677 3.150048 34 H 3.215912 4.977423 1.977851 8.181073 4.339044 35 H 5.108563 6.101118 3.321216 10.943589 6.142778 36 H 6.974755 8.973180 3.350915 7.706357 8.280851 37 H 6.980389 9.174035 4.069000 5.637113 8.203870 38 H 8.165859 10.403353 5.836392 3.487675 9.236056 39 H 6.666025 8.739832 4.893267 3.488172 7.545940 40 H 5.160522 7.247156 2.520737 5.647836 6.257386 41 H 4.110035 4.392327 4.984846 10.808159 4.448941 42 H 7.002935 6.004033 8.298574 14.987221 6.939111 43 H 6.625226 5.927506 7.431456 14.701553 6.848189 44 H 3.264340 3.970947 4.034986 10.905896 4.128839 45 H 2.521809 4.196690 2.733841 9.136846 3.756417 46 H 5.583594 6.871995 2.968317 9.612888 6.585090 47 H 6.623975 7.853688 3.464494 10.531336 7.699992 48 H 6.029569 6.830818 4.169384 11.308699 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754951 2.547338 1.559958 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956870 2.518776 1.506668 2.483359 17 C 7.216337 4.762565 4.810562 3.914175 4.677904 18 C 6.681231 4.355771 4.268530 3.669722 4.344236 19 C 10.415478 8.933343 8.936726 8.922449 9.254780 20 C 7.408742 5.334209 5.287055 4.936520 5.475386 21 C 8.397889 6.367192 6.524126 6.143333 6.765168 22 C 9.284908 7.447071 7.593970 7.342798 7.879506 23 C 9.286127 7.636786 7.628238 7.536891 7.918288 24 C 8.403487 6.804571 6.607659 6.599925 6.859356 25 C 7.418939 5.607431 5.350685 5.237019 5.548716 26 C 3.205144 2.506589 1.523980 2.531173 3.006433 27 C 3.593379 3.568863 2.536984 3.623738 3.675330 28 C 4.221549 4.698875 3.806982 4.768852 4.683664 29 C 4.521241 5.054502 4.348132 5.121317 5.137270 30 C 4.213674 4.367950 3.843130 4.414486 4.679718 31 C 3.557995 3.090515 2.553822 3.112267 3.643415 32 H 3.132516 4.460998 5.181546 6.618920 7.568533 33 H 1.081515 2.856767 3.538040 4.810388 5.840138 34 H 4.350119 2.645665 1.931016 2.509191 3.071340 35 H 4.876535 2.762282 2.165304 1.092975 2.159884 36 H 8.138774 5.719102 5.868512 4.950108 5.679092 37 H 8.633198 6.514459 6.807181 6.304191 7.042457 38 H 10.123795 8.306770 8.554072 8.274225 8.860572 39 H 8.658491 7.269048 6.956809 7.080163 7.202023 40 H 6.865630 5.126980 4.638776 4.612713 4.771584 41 H 3.907231 3.820871 2.739721 3.875049 3.818976 42 H 5.344879 6.099529 5.431069 6.173096 6.106330 43 H 4.866549 5.044454 4.688200 5.085142 5.396908 44 H 2.735790 1.091203 2.188983 2.810387 4.234233 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001801 4.198311 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788117 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319304 6.777347 27 C 4.886683 7.252466 6.585221 10.595945 7.417491 28 C 6.136733 8.537700 7.935275 11.943184 8.798841 29 C 6.574812 8.974355 8.560527 12.967551 9.573612 30 C 5.854532 8.179453 7.946960 12.750068 9.092421 31 C 4.506645 6.814092 6.585690 11.490376 7.752082 32 H 6.803347 8.041427 7.146015 9.020356 7.254917 33 H 5.688020 7.593445 7.199363 11.312012 8.078405 34 H 2.488813 4.244439 3.228609 7.126986 3.829415 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818122 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879640 4.636446 2.673582 3.405819 40 H 3.776328 4.027458 2.685804 4.597540 2.150717 41 H 4.924845 7.180331 6.336995 9.863349 6.983873 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720218 8.631104 13.624528 9.850645 44 H 3.342809 5.069557 4.941393 9.816856 6.063083 45 H 2.571806 3.923451 3.505988 8.053131 4.429668 46 H 2.756897 4.791137 4.174005 8.553716 5.068472 47 H 2.695051 4.494719 4.395788 9.426834 5.581149 48 H 3.437681 5.711740 5.399113 10.229162 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086512 9.048283 7.955101 6.740173 27 C 8.738878 9.656880 9.422243 8.215525 7.123199 28 C 10.120790 11.042759 10.790438 9.565364 8.493528 29 C 10.854716 11.875762 11.752163 10.585379 9.433403 30 C 10.305482 11.423928 11.461631 10.390997 9.153361 31 C 8.942551 10.082158 10.175550 9.153888 7.886944 32 H 8.055117 8.510762 8.220200 7.432468 6.915415 33 H 9.090207 10.064945 10.129823 9.235364 8.168665 34 H 5.154728 6.041339 5.872639 4.756455 3.573444 35 H 6.798242 8.069775 8.394587 7.545731 6.169670 36 H 2.924834 4.245393 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129829 8.761526 7.499735 6.508669 42 H 11.934008 12.945452 12.795724 11.609564 10.477820 43 H 11.013546 12.184049 12.307445 11.285930 10.016273 44 H 7.009724 8.170509 8.489851 7.732956 6.498080 45 H 5.365023 6.456328 6.741776 6.029307 4.846829 46 H 6.425262 7.410924 7.280204 6.125151 4.893765 47 H 6.780486 7.934153 8.075849 7.110711 5.798459 48 H 7.825600 8.926432 8.915810 7.805246 6.523431 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532929 5.462886 6.244185 7.014368 7.069413 33 H 3.045287 3.540247 3.908269 3.884772 3.429500 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287361 8.326459 9.605254 10.008538 9.167165 37 H 8.326593 9.166114 10.530099 11.147946 10.474992 38 H 10.060467 10.675849 12.061969 12.863586 12.365141 39 H 8.191643 8.269823 9.571511 10.685944 10.631854 40 H 5.930652 6.197867 7.548656 8.540459 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969561 4.035296 45 H 3.457257 4.471176 5.688346 6.113846 5.417632 46 H 3.347397 3.694101 4.800142 5.516436 5.289830 47 H 4.007579 4.730945 5.656621 5.990078 5.435394 48 H 2.667838 3.178190 3.938665 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375636 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434365 4.967824 4.926365 0.000000 35 H 2.796749 7.125197 4.719858 3.514824 0.000000 36 H 7.805889 8.862637 8.517786 5.285146 5.201970 37 H 9.093479 8.520087 9.255182 5.683771 6.805540 38 H 11.009753 9.279370 10.905205 7.065394 8.938870 39 H 9.467427 7.467801 9.521382 5.037081 8.088459 40 H 7.143375 6.521153 7.581824 2.782675 5.628297 41 H 3.371846 5.124623 4.129545 3.185816 4.516368 42 H 3.388286 7.772670 4.646786 6.937084 6.028553 43 H 2.134558 7.862607 3.941957 6.556737 4.534209 44 H 2.799892 5.165124 2.693939 3.631325 2.579785 45 H 4.099205 4.604735 3.798465 2.526323 3.094644 46 H 4.288393 7.320201 6.177640 2.623582 3.062939 47 H 4.441999 8.546109 6.759285 3.893380 2.514762 48 H 3.111582 7.776569 5.647256 3.725142 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298222 4.959740 2.479162 0.000000 41 H 8.257103 8.866403 10.171778 7.449315 5.535818 42 H 11.070750 12.231030 13.937621 11.671114 9.565547 43 H 9.656048 11.097361 13.092051 11.581034 9.260700 44 H 5.955555 7.009241 8.973126 8.261347 6.070378 45 H 4.829147 5.474908 7.277784 6.601026 4.538367 46 H 5.804343 6.860896 8.438122 6.353283 4.009175 47 H 5.388504 6.968765 8.867412 7.527483 5.133037 48 H 6.710704 8.105402 9.918128 8.070735 5.680613 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966881 4.506965 0.000000 45 H 4.552394 7.169273 6.066826 1.778052 0.000000 46 H 3.522588 6.479422 6.126627 4.755403 4.377774 47 H 4.895916 6.910537 6.020039 4.915169 4.848637 48 H 3.518307 5.183450 4.621829 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903251657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000010 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2260 2153. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000002969 -0.000001223 2 9 -0.000000943 -0.000001338 -0.000000234 3 9 0.000001035 0.000002846 0.000000879 4 8 0.000000381 0.000000799 0.000000248 5 7 -0.000001838 0.000000653 0.000000863 6 7 -0.000002171 0.000001470 0.000001091 7 7 -0.000002787 0.000002234 0.000001622 8 7 0.000000629 -0.000000875 -0.000000519 9 7 0.000001375 0.000001250 0.000000252 10 6 -0.000002635 0.000002134 0.000001680 11 6 -0.000002524 0.000001232 0.000001257 12 6 -0.000001541 -0.000000230 0.000000326 13 6 -0.000000001 0.000000009 -0.000000064 14 6 0.000000415 -0.000001156 -0.000000646 15 6 0.000001910 -0.000000858 -0.000000878 16 6 0.000000508 -0.000001462 -0.000000789 17 6 0.000000173 -0.000002622 -0.000001132 18 6 0.000000463 -0.000001512 -0.000000742 19 6 0.000000935 0.000000874 -0.000000216 20 6 0.000000618 -0.000000925 -0.000000596 21 6 0.000000181 -0.000001442 -0.000000602 22 6 0.000000489 -0.000000954 -0.000000435 23 6 0.000001021 0.000000197 -0.000000138 24 6 0.000001464 0.000000706 0.000000082 25 6 0.000001152 0.000000217 -0.000000277 26 6 -0.000000101 0.000000406 0.000000222 27 6 0.000000440 0.000001497 0.000000430 28 6 0.000000543 0.000001815 0.000000634 29 6 0.000000027 0.000001159 0.000000499 30 6 -0.000000429 0.000000119 0.000000104 31 6 -0.000000430 -0.000000324 0.000000102 32 1 -0.000002811 0.000002932 0.000001952 33 1 -0.000002613 0.000000776 0.000001030 34 1 0.000000513 0.000000550 0.000000099 35 1 0.000000121 -0.000001749 -0.000000749 36 1 0.000000023 -0.000003257 -0.000001353 37 1 -0.000000285 -0.000002279 -0.000000862 38 1 0.000000036 -0.000001272 -0.000000572 39 1 0.000001817 0.000001619 0.000000129 40 1 0.000001526 0.000000598 -0.000000186 41 1 0.000000860 0.000001981 0.000000571 42 1 0.000000111 0.000001492 0.000000569 43 1 -0.000000794 -0.000000454 0.000000026 44 1 -0.000001812 -0.000000894 0.000000156 45 1 -0.000001468 -0.000000570 0.000000154 46 1 0.000002226 -0.000000213 -0.000000709 47 1 0.000002261 -0.000001616 -0.000001292 48 1 0.000001916 -0.000000594 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001242 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 0.000000059 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.36D-12 DEPred=-5.16D-12 R=-2.64D-01 Trust test=-2.64D-01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.57814721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93278 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90420 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00001 -0.00001 2.13712 A41 2.15794 0.00000 0.00000 0.00001 0.00001 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09374 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10660 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 -0.00001 -0.00001 -3.11265 D5 1.23792 0.00000 0.00000 -0.00002 -0.00002 1.23790 D6 -0.88182 -0.00000 0.00000 -0.00002 -0.00002 -0.88184 D7 -2.98004 -0.00000 0.00000 -0.00002 -0.00002 -2.98007 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 0.00001 0.00001 3.08479 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 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0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.397798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947762 6.665207 2 9 0 -2.011079 10.803322 2.889642 3 9 0 2.350890 9.528666 -0.057017 4 8 0 1.106992 8.410669 4.442749 5 7 0 1.134036 11.171073 5.057328 6 7 0 2.183007 10.901899 5.860223 7 7 0 2.700979 12.556544 4.412201 8 7 0 -0.483147 7.355970 6.490739 9 7 0 3.712806 4.224606 12.038999 10 6 0 3.095392 11.756843 5.438450 11 6 0 1.461423 12.153648 4.199010 12 6 0 -0.086761 10.393082 5.138054 13 6 0 -0.044964 9.172872 4.182932 14 6 0 -1.330307 8.308152 4.366300 15 6 0 -1.303788 7.079582 3.447125 16 6 0 -1.463356 7.861018 5.798926 17 6 0 -2.194693 7.256080 8.036005 18 6 0 -0.876033 7.013145 7.769750 19 6 0 2.938120 4.697930 11.320222 20 6 0 0.107441 6.424304 8.696805 21 6 0 -0.143064 6.371631 10.074278 22 6 0 0.779550 5.803353 10.938310 23 6 0 1.975763 5.285461 10.427491 24 6 0 2.242441 5.340145 9.055161 25 6 0 1.310184 5.907512 8.199196 26 6 0 0.061328 9.664369 2.744307 27 6 0 1.175543 9.352812 1.966117 28 6 0 1.266233 9.841959 0.672065 29 6 0 0.287193 10.640533 0.103487 30 6 0 -0.829302 10.957381 0.870837 31 6 0 -0.919831 10.467459 2.162870 32 1 0 4.075997 11.809764 5.889691 33 1 0 0.773316 12.537835 3.458346 34 1 0 0.973093 7.974678 5.303962 35 1 0 -2.195487 8.928534 4.118947 36 1 0 -2.751200 7.051644 8.938586 37 1 0 -1.057206 6.792019 10.479383 38 1 0 0.584288 5.765712 12.003926 39 1 0 3.171447 4.937488 8.667634 40 1 0 1.505847 5.947339 7.133941 41 1 0 1.965718 8.735874 2.373991 42 1 0 0.400632 11.002016 -0.911395 43 1 0 -1.628459 11.578248 0.483484 44 1 0 -0.935129 11.038198 4.903918 45 1 0 -0.171137 10.053129 6.171761 46 1 0 -0.415954 6.478992 3.655696 47 1 0 -2.191741 6.465535 3.611371 48 1 0 -1.283329 7.386222 2.398955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828598 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660348 4.226026 4.800530 0.000000 5 N 5.455376 3.837428 5.507700 2.828121 0.000000 6 N 5.988057 5.140470 6.076815 3.061579 1.348123 7 N 7.641867 5.253139 5.409669 4.441847 2.188842 8 N 2.555499 5.214088 7.458250 2.799143 4.384629 9 N 9.343799 12.639347 13.277856 9.056291 10.180726 10 C 7.260768 5.786335 5.976555 4.017715 2.082138 11 C 6.583887 3.949189 5.078921 3.767615 1.345119 12 C 4.072447 2.987750 5.803285 2.416290 1.449874 13 C 4.022165 2.862966 4.883019 1.405511 2.479399 14 C 2.842658 2.978228 5.882738 2.440652 3.840160 15 C 3.723297 3.831095 5.624384 2.928297 5.027528 16 C 1.734084 4.173857 7.184817 2.957706 4.272339 17 C 1.716940 6.253135 9.556358 5.014548 5.939708 18 C 2.539521 6.282454 8.831713 4.117572 5.355930 19 C 8.188674 11.525843 12.374264 8.027272 9.185867 20 C 3.984498 7.575425 9.555078 4.800181 6.068897 21 C 4.696624 8.645713 10.900908 6.118369 7.059421 22 C 6.071651 9.877669 11.715130 7.006970 7.970196 23 C 6.755332 10.156814 11.316820 6.807263 8.011716 24 C 6.293544 9.271050 10.029320 5.656121 7.156184 25 C 4.977577 7.949283 9.075289 4.518625 6.132491 26 C 5.240903 2.369221 3.620487 2.355819 2.961575 27 C 6.417443 3.620972 2.346366 2.650668 3.586556 28 C 7.575788 4.072179 1.343947 4.036335 4.584163 29 C 7.802004 3.615414 2.349650 4.947076 5.053628 30 C 6.869164 2.344335 3.607736 4.795157 4.628938 31 C 5.549293 1.353449 4.062862 3.679163 3.618194 32 H 8.066267 6.860446 6.598692 4.739460 3.123442 33 H 6.731505 3.329386 4.888928 4.256041 2.134221 34 H 4.164965 4.768171 5.749200 0.974529 3.209934 35 H 2.834521 2.249450 6.202288 3.358482 4.122531 36 H 2.452786 7.156297 10.634276 6.078252 6.865051 37 H 4.417683 8.637395 11.407018 6.613980 7.305911 38 H 6.771032 10.732363 12.757235 8.027479 8.819035 39 H 7.120640 9.728915 9.893016 5.845906 7.486183 40 H 4.918582 7.345980 8.077740 3.670095 5.633646 41 H 6.582432 4.511668 2.585861 2.263388 3.717820 42 H 8.834462 4.505964 2.589253 5.990065 6.015988 43 H 7.292137 2.556659 4.508675 5.761252 5.358845 44 H 4.094557 2.295679 6.139013 3.359590 2.079095 45 H 3.531408 3.836728 6.740427 2.705692 2.048227 46 H 4.207391 4.672376 5.544382 2.582672 5.136406 47 H 3.481067 4.401128 6.593583 3.918721 5.940848 48 H 4.619274 3.528025 4.881538 3.307600 5.218783 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481020 6.442434 0.000000 9 N 9.225171 11.340767 7.628541 0.000000 10 C 1.319571 1.359511 5.768964 10.034093 0.000000 11 C 2.201634 1.320711 5.661369 11.375582 2.088905 12 C 2.435626 3.602628 3.348273 10.005491 3.475080 13 C 3.281264 4.363714 2.969699 10.016185 4.256180 14 C 4.615485 5.856809 2.477413 10.048813 5.712249 15 C 5.708843 6.853221 3.164401 10.350720 6.722717 16 C 4.748334 6.427492 1.301726 8.885643 6.007460 17 C 6.098384 8.074310 2.308076 7.753214 7.415468 18 C 5.303436 7.402528 1.381216 6.860020 6.611342 19 C 8.298856 10.465887 6.488000 1.157935 9.189571 20 C 5.692365 7.917615 2.466479 5.385869 6.926810 21 C 6.610007 8.854425 3.731799 4.830898 7.808905 22 C 7.331564 9.585800 4.877079 3.508268 8.429450 23 C 7.242048 9.464581 5.082447 2.596090 8.247599 24 C 6.414380 8.593238 4.250722 3.508516 7.414994 25 C 5.583593 7.777227 2.869301 4.832065 6.709944 26 C 3.967611 4.256091 4.434063 11.371702 4.565348 27 C 4.310303 4.309777 5.216402 11.584436 4.639211 28 C 5.374098 4.839017 6.564864 12.913076 5.452617 29 C 6.066501 5.297403 7.223488 13.976959 6.131391 30 C 5.828470 5.249902 6.683808 13.809013 6.074986 31 C 4.846314 4.747003 5.348131 12.568709 5.339846 32 H 2.099642 2.152052 6.401823 9.771413 1.080743 33 H 3.229943 2.150832 6.133991 12.303576 3.150048 34 H 3.215888 4.977381 1.977847 8.181062 4.339010 35 H 5.108563 6.101134 3.321215 10.943586 6.142786 36 H 6.974753 8.973201 3.350914 7.706366 8.280850 37 H 6.980453 9.174115 4.069012 5.637111 8.203934 38 H 8.165868 10.403368 5.836400 3.487673 9.236058 39 H 6.665791 8.739568 4.893259 3.488175 7.545662 40 H 5.160288 7.246917 2.520724 5.647837 6.257130 41 H 4.110072 4.392315 4.984846 10.808155 4.448969 42 H 7.002977 6.004068 8.298573 14.987210 6.939166 43 H 6.625258 5.927556 7.431453 14.701533 6.848237 44 H 3.264333 3.970950 4.034984 10.905857 4.128835 45 H 2.521797 4.196687 2.733820 9.136803 3.756407 46 H 5.583605 6.871987 2.968346 9.612943 6.585095 47 H 6.623977 7.853688 3.464524 10.531398 7.699995 48 H 6.029581 6.830820 4.169401 11.308741 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525524 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754954 2.547341 1.559959 0.000000 15 C 5.827338 3.914036 2.551061 1.534591 0.000000 16 C 5.435139 2.956875 2.518776 1.506668 2.483359 17 C 7.216363 4.762592 4.810572 3.914174 4.677893 18 C 6.681217 4.355772 4.268532 3.669725 4.344247 19 C 10.415375 8.933301 8.936711 8.922454 9.254821 20 C 7.408698 5.334194 5.287050 4.936524 5.475408 21 C 8.397909 6.367224 6.524150 6.143343 6.765178 22 C 9.284900 7.447085 7.593985 7.342808 7.879525 23 C 9.286039 7.636750 7.628226 7.536896 7.918324 24 C 8.403334 6.804491 6.607620 6.599925 6.859406 25 C 7.418799 5.607351 5.350643 5.237018 5.548764 26 C 3.205142 2.506587 1.523978 2.531173 3.006429 27 C 3.593358 3.568860 2.536984 3.623739 3.675329 28 C 4.221533 4.698870 3.806980 4.768853 4.683662 29 C 4.521243 5.054497 4.348130 5.121317 5.137267 30 C 4.213693 4.367945 3.843128 4.414486 4.679714 31 C 3.558015 3.090510 2.553820 3.112266 3.643410 32 H 3.132516 4.460998 5.181558 6.618922 7.568543 33 H 1.081515 2.856767 3.538020 4.810388 5.840121 34 H 4.350078 2.645656 1.931015 2.509197 3.071357 35 H 4.876552 2.762282 2.165305 1.092975 2.159883 36 H 8.138809 5.719133 5.868523 4.950105 5.679078 37 H 8.633287 6.514538 6.807230 6.304207 7.042453 38 H 10.123824 8.306808 8.554101 8.274237 8.860583 39 H 8.658276 7.268931 6.956747 7.080158 7.202084 40 H 6.865426 5.126851 4.638700 4.612705 4.771650 41 H 3.907197 3.820870 2.739722 3.875051 3.818977 42 H 5.344882 6.099523 5.431067 6.173096 6.106327 43 H 4.866578 5.044449 4.688198 5.085144 5.396904 44 H 2.735797 1.091202 2.188985 2.810400 4.234241 45 H 3.311975 1.091438 2.178580 2.765558 4.189096 46 H 6.001788 4.198316 2.769946 2.164908 1.091998 47 H 6.785687 4.710342 3.502143 2.169613 1.092012 48 H 5.788109 4.239769 2.812159 2.173156 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608780 5.702090 0.000000 20 C 3.595727 2.535415 1.474240 4.227934 0.000000 21 C 4.715939 3.024233 2.501925 3.721202 1.401056 22 C 5.973096 4.402262 3.774165 2.455044 2.421086 23 C 6.315430 5.195696 4.263945 1.438155 2.789780 24 C 5.539929 4.939398 3.765116 2.454976 2.421167 25 C 4.155720 3.758914 2.487246 3.722105 1.400457 26 C 3.861015 6.236310 5.758708 10.319291 6.777343 27 C 4.886683 7.252470 6.585224 10.595937 7.417490 28 C 6.136732 8.537704 7.935277 11.943177 8.798841 29 C 6.574812 8.974360 8.560528 12.967540 9.573610 30 C 5.854532 8.179460 7.946961 12.750052 9.092417 31 C 4.506645 6.814099 6.585689 11.490358 7.752076 32 H 6.803327 8.041409 7.145963 9.020178 7.254826 33 H 5.688025 7.593483 7.199359 11.311922 8.078373 34 H 2.488814 4.244445 3.228610 7.126976 3.829412 35 H 2.120834 4.259161 4.328746 9.803586 5.703633 36 H 3.488709 1.079882 2.209957 6.601554 2.936637 37 H 4.818132 2.734835 2.724670 4.588556 2.160833 38 H 6.861864 5.068365 4.649395 2.673599 3.405610 39 H 6.185298 5.879650 4.636447 2.673583 3.405819 40 H 3.776322 4.027471 2.685805 4.597540 2.150716 41 H 4.924845 7.180335 6.336999 9.863346 6.983876 42 H 7.639942 10.041101 9.638633 13.992597 10.647014 43 H 6.488372 8.720226 8.631106 13.624511 9.850641 44 H 3.342833 5.069605 4.941411 9.816823 6.063082 45 H 2.571807 3.923478 3.505989 8.053092 4.429653 46 H 2.756898 4.791126 4.174019 8.553768 5.068502 47 H 2.695054 4.494703 4.395803 9.426891 5.581180 48 H 3.437680 5.711730 5.399122 10.229201 6.520923 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791630 2.429169 1.399071 0.000000 25 C 2.417285 2.791983 2.407332 1.386970 0.000000 26 C 8.038182 9.086527 9.048272 7.955065 6.740136 27 C 8.738904 9.656900 9.422237 8.215493 7.123166 28 C 10.120815 11.042779 10.790433 9.565333 8.493497 29 C 10.854737 11.875779 11.752155 10.585348 9.433372 30 C 10.305501 11.423941 11.461619 10.390963 9.153328 31 C 8.942569 10.082168 10.175536 9.153851 7.886907 32 H 8.055094 8.510704 8.220045 7.432234 6.915209 33 H 9.090236 10.064947 10.129749 9.235227 8.168542 34 H 5.154753 6.041356 5.872630 4.756417 3.573399 35 H 6.798247 8.069778 8.394584 7.545725 6.169663 36 H 2.924822 4.245388 5.261219 5.280083 4.283757 37 H 1.084662 2.135824 3.386932 3.876083 3.403842 38 H 2.149354 1.084012 2.156847 3.409662 3.875952 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397721 3.875753 3.392105 2.145307 1.083807 41 H 8.326525 9.129853 8.761525 7.499705 6.508638 42 H 11.934030 12.945469 12.795717 11.609534 10.477791 43 H 11.013563 12.184059 12.307431 11.285896 10.016241 44 H 7.009767 8.170533 8.489826 7.732890 6.498017 45 H 5.365059 6.456345 6.741742 6.029227 4.846746 46 H 6.425277 7.410950 7.280250 6.125215 4.893826 47 H 6.780491 7.934172 8.075900 7.110789 5.798535 48 H 7.825610 8.926451 8.915844 7.805291 6.523472 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394881 2.381542 2.718938 2.393308 1.384763 32 H 5.532967 5.462937 6.244249 7.014435 7.069470 33 H 3.045256 3.540184 3.908206 3.884733 3.429493 34 H 3.199720 3.616829 5.002713 5.884062 5.638949 35 H 2.743046 4.022255 4.969793 5.021809 4.066067 36 H 7.287368 8.326464 9.605258 10.008543 9.167172 37 H 8.326639 9.166162 10.530146 11.147990 10.475034 38 H 10.060495 10.675883 12.062002 12.863615 12.365166 39 H 8.191584 8.269768 9.571457 10.685891 10.631799 40 H 5.930585 6.197803 7.548597 8.540403 8.353438 41 H 2.150799 1.082289 2.146917 3.405930 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746680 3.990757 4.917882 4.969542 4.035278 45 H 3.457255 4.471178 5.688346 6.113842 5.417624 46 H 3.347396 3.694101 4.800141 5.516433 5.289827 47 H 4.007575 4.730944 5.656619 5.990073 5.435388 48 H 2.667831 3.178188 3.938661 4.280917 3.910813 31 32 33 34 35 31 C 0.000000 32 H 6.375678 0.000000 33 H 2.971778 4.165241 0.000000 34 H 4.434363 4.967793 4.926319 0.000000 35 H 2.796752 7.125204 4.719877 3.514827 0.000000 36 H 7.805897 8.862623 8.517836 5.285153 5.201966 37 H 9.093520 8.520141 9.255278 5.683817 6.805551 38 H 11.009776 9.279357 10.905243 7.065424 8.938875 39 H 9.467369 7.467487 9.521187 5.037020 8.088448 40 H 7.143315 6.520879 7.581639 2.782580 5.628285 41 H 3.371847 5.124668 4.129474 3.185821 4.516372 42 H 3.388286 7.772743 4.646748 6.937085 6.028557 43 H 2.134560 7.862664 3.941970 6.556737 4.534214 44 H 2.799878 5.165118 2.693951 3.631323 2.579799 45 H 4.099197 4.604723 3.798470 2.526321 3.094633 46 H 4.288390 7.320211 6.177612 2.623607 3.062940 47 H 4.441992 8.546114 6.759275 3.893399 2.514759 48 H 3.111572 7.776589 5.647230 3.725157 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304578 0.000000 38 H 4.709078 2.464151 0.000000 39 H 6.294506 4.960163 4.302347 0.000000 40 H 4.753807 4.298221 4.959739 2.479160 0.000000 41 H 8.257109 8.866454 10.171817 7.449259 5.535750 42 H 11.070754 12.231074 13.937651 11.671063 9.565495 43 H 9.656057 11.097401 13.092074 11.580980 9.260648 44 H 5.955608 7.009333 8.973174 8.261246 6.070273 45 H 4.829178 5.474995 7.277827 6.600912 4.538236 46 H 5.804328 6.860896 8.438139 6.353361 4.009260 47 H 5.388482 6.968741 8.867416 7.527583 5.133146 48 H 6.710690 8.105401 9.918141 8.070791 5.680668 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528822 0.000000 44 H 4.485102 5.966861 4.506949 0.000000 45 H 4.552402 7.169268 6.066817 1.778053 0.000000 46 H 3.522590 6.479419 6.126623 4.755414 4.377782 47 H 4.895917 6.910532 6.020033 4.915180 4.848636 48 H 3.518307 5.183445 4.621820 4.442185 4.752203 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722487 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8914022622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000005 -0.000024 0.000030 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3060 757. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000002927 -0.000001186 2 9 -0.000001163 -0.000001204 -0.000000312 3 9 0.000000861 0.000002912 0.000000969 4 8 0.000000725 0.000000995 0.000000404 5 7 -0.000003021 0.000000910 0.000001182 6 7 -0.000001612 0.000001377 0.000001247 7 7 -0.000003166 0.000001931 0.000002010 8 7 0.000000718 -0.000000895 -0.000000660 9 7 0.000001164 0.000001232 0.000000017 10 6 -0.000002248 0.000002456 0.000001365 11 6 -0.000002539 0.000000808 0.000000884 12 6 -0.000000553 -0.000000173 -0.000000009 13 6 -0.000000498 -0.000000414 0.000000555 14 6 0.000001210 -0.000000445 -0.000000430 15 6 0.000001296 -0.000001097 -0.000000882 16 6 -0.000000089 -0.000001764 -0.000000496 17 6 -0.000000002 -0.000002609 -0.000000971 18 6 0.000000390 -0.000001396 -0.000000973 19 6 0.000001169 0.000000886 0.000000023 20 6 0.000000396 -0.000000793 -0.000000301 21 6 0.000000193 -0.000001431 -0.000000479 22 6 0.000000115 -0.000000665 -0.000000611 23 6 0.000001170 0.000000031 0.000000110 24 6 0.000000962 0.000000943 -0.000000586 25 6 0.000001923 -0.000000169 -0.000000343 26 6 0.000000309 0.000000421 -0.000000327 27 6 0.000000539 0.000001263 0.000000686 28 6 0.000000547 0.000001890 0.000000285 29 6 0.000000187 0.000001224 0.000000360 30 6 -0.000000440 0.000000014 0.000000407 31 6 -0.000000549 -0.000000142 -0.000000489 32 1 -0.000002758 0.000002876 0.000002055 33 1 -0.000002451 0.000001055 0.000001089 34 1 0.000000405 0.000000549 -0.000000051 35 1 0.000000120 -0.000001786 -0.000000725 36 1 0.000000091 -0.000003344 -0.000001318 37 1 -0.000000235 -0.000002178 -0.000000785 38 1 0.000000009 -0.000001246 -0.000000433 39 1 0.000001949 0.000001489 0.000000101 40 1 0.000001560 0.000000527 -0.000000193 41 1 0.000000764 0.000002077 0.000000668 42 1 0.000000152 0.000001445 0.000000605 43 1 -0.000000921 -0.000000474 0.000000099 44 1 -0.000002026 -0.000001054 0.000000207 45 1 -0.000001616 -0.000000577 0.000000205 46 1 0.000002384 -0.000000148 -0.000000688 47 1 0.000002420 -0.000001616 -0.000001342 48 1 0.000001999 -0.000000760 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000769 RMS 0.000000144 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= 4.77D-11 DEPred=-4.40D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05662 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.56303077D-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: 0.38159 0.61841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.781442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947782 6.665214 2 9 0 -2.011077 10.803313 2.889635 3 9 0 2.350909 9.528672 -0.057005 4 8 0 1.107004 8.410681 4.442760 5 7 0 1.134015 11.171097 5.057326 6 7 0 2.183006 10.901926 5.860198 7 7 0 2.700930 12.556593 4.412185 8 7 0 -0.483144 7.355961 6.490739 9 7 0 3.712784 4.224553 12.038991 10 6 0 3.095372 11.756886 5.438417 11 6 0 1.461375 12.153684 4.199012 12 6 0 -0.086768 10.393085 5.138058 13 6 0 -0.044957 9.172875 4.182937 14 6 0 -1.330295 8.308147 4.366301 15 6 0 -1.303763 7.079573 3.447131 16 6 0 -1.463350 7.861018 5.798928 17 6 0 -2.194685 7.256098 8.036013 18 6 0 -0.876029 7.013147 7.769753 19 6 0 2.938103 4.697889 11.320216 20 6 0 0.107441 6.424298 8.696806 21 6 0 -0.143040 6.371675 10.074285 22 6 0 0.779569 5.803386 10.938315 23 6 0 1.975752 5.285433 10.427489 24 6 0 2.242407 5.340067 9.055151 25 6 0 1.310156 5.907446 8.199188 26 6 0 0.061337 9.664371 2.744311 27 6 0 1.175557 9.352817 1.966125 28 6 0 1.266248 9.841961 0.672072 29 6 0 0.287206 10.640529 0.103489 30 6 0 -0.829294 10.957372 0.870834 31 6 0 -0.919825 10.467453 2.162868 32 1 0 4.075984 11.809815 5.889641 33 1 0 0.773249 12.537875 3.458366 34 1 0 0.973101 7.974682 5.303969 35 1 0 -2.195478 8.928523 4.118940 36 1 0 -2.751189 7.051669 8.938596 37 1 0 -1.057156 6.792112 10.479395 38 1 0 0.584326 5.765783 12.003937 39 1 0 3.171389 4.937364 8.667619 40 1 0 1.505799 5.947235 7.133928 41 1 0 1.965733 8.735885 2.374005 42 1 0 0.400647 11.002009 -0.911394 43 1 0 -1.628454 11.578234 0.483478 44 1 0 -0.935148 11.038186 4.903926 45 1 0 -0.171134 10.053130 6.171766 46 1 0 -0.415923 6.478992 3.655709 47 1 0 -2.191710 6.465519 3.611377 48 1 0 -1.283301 7.386207 2.398959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828590 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660346 4.226028 4.800531 0.000000 5 N 5.455357 3.837415 5.507702 2.828130 0.000000 6 N 5.988054 5.140457 6.076785 3.061570 1.348124 7 N 7.641847 5.253110 5.409666 4.441860 2.188842 8 N 2.555499 5.214093 7.458250 2.799147 4.384648 9 N 9.343797 12.639358 13.277857 9.056295 10.180774 10 C 7.260761 5.786313 5.976524 4.017714 2.082138 11 C 6.583859 3.949163 5.078941 3.767634 1.345119 12 C 4.072425 2.987752 5.803289 2.416289 1.449873 13 C 4.022158 2.862968 4.883020 1.405511 2.479400 14 C 2.842660 2.978231 5.882736 2.440653 3.840159 15 C 3.723311 3.831101 5.624383 2.928297 5.027530 16 C 1.734084 4.173858 7.184817 2.957709 4.272342 17 C 1.716941 6.253131 9.556357 5.014546 5.939700 18 C 2.539520 6.282455 8.831712 4.117572 5.355939 19 C 8.188671 11.525853 12.374265 8.027276 9.185911 20 C 3.984498 7.575429 9.555077 4.800182 6.068919 21 C 4.696624 8.645703 10.900892 6.118352 7.059405 22 C 6.071652 9.877663 11.715116 7.006957 7.970194 23 C 6.755330 10.156823 11.316821 6.807267 8.011755 24 C 6.293540 9.271072 10.029336 5.656144 7.156259 25 C 4.977574 7.949305 9.075306 4.518651 6.132564 26 C 5.240898 2.369221 3.620487 2.355820 2.961571 27 C 6.417440 3.620973 2.346366 2.650668 3.586557 28 C 7.575785 4.072179 1.343947 4.036336 4.584162 29 C 7.802001 3.615414 2.349650 4.947077 5.053622 30 C 6.869158 2.344334 3.607736 4.795158 4.628928 31 C 5.549286 1.353449 4.062862 3.679165 3.618185 32 H 8.066267 6.860423 6.598644 4.739453 3.123442 33 H 6.731468 3.329359 4.888982 4.256072 2.134222 34 H 4.164962 4.768174 5.749199 0.974528 3.209953 35 H 2.834522 2.249451 6.202284 3.358482 4.122527 36 H 2.452788 7.156293 10.634275 6.078249 6.865039 37 H 4.417685 8.637370 11.406989 6.613949 7.305859 38 H 6.771033 10.732349 12.757213 8.027457 8.819012 39 H 7.120637 9.728948 9.893047 5.845944 7.486290 40 H 4.918577 7.346015 8.077774 3.670149 5.633759 41 H 6.582429 4.511668 2.585862 2.263387 3.717826 42 H 8.834459 4.505964 2.589252 5.990065 6.015982 43 H 7.292129 2.556657 4.508675 5.761253 5.358832 44 H 4.094517 2.295683 6.139026 3.359589 2.079094 45 H 3.531390 3.836736 6.740426 2.705686 2.048228 46 H 4.207406 4.672380 5.544381 2.582669 5.136408 47 H 3.481088 4.401136 6.593582 3.918720 5.940849 48 H 4.619287 3.528035 4.881537 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481049 6.442460 0.000000 9 N 9.225238 11.340851 7.628540 0.000000 10 C 1.319571 1.359510 5.768995 10.034182 0.000000 11 C 2.201634 1.320710 5.661388 11.375642 2.088905 12 C 2.435626 3.602626 3.348280 10.005511 3.475080 13 C 3.281256 4.363714 2.969703 10.016191 4.256173 14 C 4.615485 5.856806 2.477410 10.048809 5.712247 15 C 5.708838 6.853221 3.164389 10.350697 6.722713 16 C 4.748346 6.427497 1.301726 8.885642 6.007471 17 C 6.098394 8.074306 2.308076 7.753211 7.415477 18 C 5.303461 7.402546 1.381215 6.860018 6.611370 19 C 8.298919 10.465963 6.487999 1.157935 9.189654 20 C 5.692404 7.917652 2.466479 5.385868 6.926856 21 C 6.610007 8.854420 3.731795 4.830898 7.808911 22 C 7.331577 9.585813 4.877076 3.508269 8.429472 23 C 7.242106 9.464647 5.082446 2.596090 8.247672 24 C 6.414478 8.593348 4.250725 3.508515 7.415112 25 C 5.583688 7.777326 2.869306 4.832063 6.710052 26 C 3.967591 4.256079 4.434066 11.371708 4.565326 27 C 4.310278 4.309774 5.216402 11.584439 4.639186 28 C 5.374069 4.839007 6.564865 12.913080 5.452585 29 C 6.066473 5.297380 7.223489 13.976965 6.131355 30 C 5.828445 5.249872 6.683810 13.809020 6.074952 31 C 4.846295 4.746978 5.348134 12.568717 5.339819 32 H 2.099642 2.152052 6.401858 9.771520 1.080743 33 H 3.229944 2.150831 6.134007 12.303629 3.150048 34 H 3.215901 4.977408 1.977849 8.181067 4.339030 35 H 5.108563 6.101122 3.321215 10.943587 6.142780 36 H 6.974761 8.973193 3.350915 7.706360 8.280858 37 H 6.980416 9.174066 4.069004 5.637112 8.203897 38 H 8.165860 10.403355 5.836395 3.487674 9.236055 39 H 6.665922 8.739720 4.893264 3.488173 7.545821 40 H 5.160423 7.247057 2.520733 5.647836 6.257279 41 H 4.110047 4.392324 4.984846 10.808157 4.448950 42 H 7.002948 6.004043 8.298574 14.987215 6.939127 43 H 6.625235 5.927520 7.431454 14.701541 6.848202 44 H 3.264338 3.970948 4.034980 10.905871 4.128838 45 H 2.521806 4.196689 2.733828 9.136819 3.756414 46 H 5.583597 6.871992 2.968331 9.612915 6.585090 47 H 6.623975 7.853687 3.464508 10.531365 7.699992 48 H 6.029572 6.830818 4.169392 11.308719 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754951 2.547339 1.559958 0.000000 15 C 5.827342 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956872 2.518776 1.506668 2.483359 17 C 7.216350 4.762577 4.810567 3.914174 4.677899 18 C 6.681225 4.355770 4.268530 3.669723 4.344241 19 C 10.415430 8.933318 8.936716 8.922451 9.254800 20 C 7.408722 5.334198 5.287051 4.936522 5.475397 21 C 8.397894 6.367200 6.524134 6.143336 6.765173 22 C 9.284900 7.447071 7.593974 7.342801 7.879516 23 C 9.286086 7.636765 7.628230 7.536893 7.918305 24 C 8.403421 6.804532 6.607641 6.599925 6.859380 25 C 7.418879 5.607394 5.350666 5.237019 5.548738 26 C 3.205143 2.506589 1.523979 2.531172 3.006432 27 C 3.593373 3.568862 2.536984 3.623737 3.675329 28 C 4.221545 4.698874 3.806981 4.768851 4.683662 29 C 4.521241 5.054501 4.348131 5.121317 5.137269 30 C 4.213679 4.367948 3.843129 4.414486 4.679717 31 C 3.558001 3.090513 2.553822 3.112267 3.643414 32 H 3.132516 4.460998 5.181549 6.618920 7.568535 33 H 1.081515 2.856767 3.538034 4.810389 5.840134 34 H 4.350104 2.645661 1.931015 2.509193 3.071347 35 H 4.876540 2.762282 2.165304 1.092975 2.159884 36 H 8.138791 5.719116 5.868518 4.950107 5.679085 37 H 8.633231 6.514487 6.807199 6.304196 7.042456 38 H 10.123801 8.306779 8.554081 8.274229 8.860579 39 H 8.658400 7.268995 6.956782 7.080161 7.202052 40 H 6.865546 5.126924 4.638744 4.612710 4.771614 41 H 3.907222 3.820872 2.739721 3.875049 3.818975 42 H 5.344880 6.099527 5.431068 6.173096 6.106329 43 H 4.866557 5.044452 4.688199 5.085143 5.396908 44 H 2.735793 1.091202 2.188984 2.810391 4.234235 45 H 3.311974 1.091438 2.178579 2.765560 4.189096 46 H 6.001796 4.198312 2.769944 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539930 4.939393 3.765115 2.454976 2.421167 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236307 5.758707 10.319297 6.777344 27 C 4.886683 7.252468 6.585222 10.595940 7.417490 28 C 6.136733 8.537702 7.935276 11.943180 8.798841 29 C 6.574812 8.974358 8.560527 12.967545 9.573611 30 C 5.854532 8.179457 7.946960 12.750059 9.092418 31 C 4.506645 6.814095 6.585689 11.490366 7.752079 32 H 6.803342 8.041427 7.145997 9.020278 7.254881 33 H 5.688022 7.593461 7.199360 11.311970 8.078389 34 H 2.488814 4.244443 3.228610 7.126980 3.829413 35 H 2.120834 4.259163 4.328746 9.803586 5.703634 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818125 2.734844 2.724670 4.588556 2.160833 38 H 6.861860 5.068369 4.649394 2.673600 3.405609 39 H 6.185302 5.879644 4.636446 2.673582 3.405819 40 H 3.776326 4.027463 2.685805 4.597539 2.150717 41 H 4.924845 7.180333 6.336997 9.863347 6.983874 42 H 7.639943 10.041099 9.638632 13.992602 10.647014 43 H 6.488371 8.720221 8.631104 13.624518 9.850642 44 H 3.342817 5.069575 4.941396 9.816834 6.063076 45 H 2.571807 3.923464 3.505986 8.053106 4.429657 46 H 2.756897 4.791132 4.174012 8.553742 5.068487 47 H 2.695051 4.494711 4.395794 9.426861 5.581163 48 H 3.437681 5.711735 5.399117 10.229181 6.520913 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038168 9.086516 9.048277 7.955085 6.740157 27 C 8.738888 9.656887 9.422240 8.215511 7.123185 28 C 10.120799 11.042767 10.790436 9.565351 8.493515 29 C 10.854723 11.875767 11.752159 10.585366 9.433390 30 C 10.305488 11.423931 11.461624 10.390982 9.153347 31 C 8.942556 10.082159 10.175542 9.153871 7.886928 32 H 8.055109 8.510738 8.220134 7.432368 6.915329 33 H 9.090214 10.064940 10.129788 9.235305 8.168613 34 H 5.154737 6.041345 5.872634 4.756438 3.573425 35 H 6.798243 8.069775 8.394585 7.545728 6.169667 36 H 2.924829 4.245391 5.261214 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326508 9.129839 8.761525 7.499723 6.508656 42 H 11.934016 12.945458 12.795720 11.609551 10.477809 43 H 11.013550 12.184050 12.307437 11.285915 10.016259 44 H 7.009734 8.170511 8.489833 7.732922 6.498048 45 H 5.365032 6.456328 6.741754 6.029267 4.846789 46 H 6.425270 7.410938 7.280227 6.125181 4.893793 47 H 6.780489 7.934163 8.075873 7.110746 5.798493 48 H 7.825605 8.926442 8.915827 7.805268 6.523451 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244204 7.014387 7.069429 33 H 3.045278 3.540229 3.908252 3.884760 3.429498 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743044 4.022252 4.969789 5.021806 4.066064 36 H 7.287365 8.326462 9.605256 10.008541 9.167169 37 H 8.326610 9.166133 10.530117 11.147962 10.475007 38 H 10.060476 10.675862 12.061981 12.863596 12.365148 39 H 8.191618 8.269801 9.571489 10.685923 10.631831 40 H 5.930625 6.197842 7.548633 8.540437 8.353471 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035290 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694100 4.800140 5.516435 5.289829 47 H 4.007577 4.730944 5.656620 5.990076 5.435393 48 H 2.667836 3.178189 3.938663 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434364 4.967811 4.926349 0.000000 35 H 2.796750 7.125199 4.719864 3.514825 0.000000 36 H 7.805893 8.862640 8.517807 5.285149 5.201969 37 H 9.093493 8.520112 9.255216 5.683789 6.805543 38 H 11.009759 9.279365 10.905214 7.065405 8.938871 39 H 9.467402 7.467666 9.521300 5.037055 8.088455 40 H 7.143351 6.521038 7.581749 2.782635 5.628293 41 H 3.371846 5.124637 4.129526 3.185818 4.516368 42 H 3.388286 7.772691 4.646775 6.937085 6.028554 43 H 2.134559 7.862623 3.941960 6.556737 4.534211 44 H 2.799888 5.165123 2.693943 3.631323 2.579789 45 H 4.099202 4.604731 3.798467 2.526320 3.094641 46 H 4.288392 7.320202 6.177632 2.623592 3.062939 47 H 4.441998 8.546109 6.759282 3.893387 2.514761 48 H 3.111580 7.776574 5.647249 3.725149 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304600 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257106 8.866424 10.171793 7.449292 5.535791 42 H 11.070752 12.231046 13.937631 11.671094 9.565527 43 H 9.656052 11.097374 13.092057 11.581011 9.260679 44 H 5.955576 7.009271 8.973137 8.261299 6.070331 45 H 4.829162 5.474938 7.277794 6.600971 4.538308 46 H 5.804336 6.860898 8.438132 6.353320 4.009213 47 H 5.388492 6.968755 8.867416 7.527528 5.133085 48 H 6.710698 8.105402 9.918135 8.070762 5.680639 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966875 4.506960 0.000000 45 H 4.552398 7.169271 6.066823 1.778052 0.000000 46 H 3.522587 6.479421 6.126626 4.755406 4.377776 47 H 4.895915 6.910536 6.020038 4.915172 4.848636 48 H 3.518306 5.183449 4.621827 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908614222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000009 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2357 2241. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 -0.000002945 -0.000001188 2 9 -0.000000995 -0.000001300 -0.000000299 3 9 0.000001015 0.000002869 0.000000883 4 8 0.000000455 0.000000874 0.000000243 5 7 -0.000001916 0.000000538 0.000001186 6 7 -0.000002319 0.000001693 0.000000873 7 7 -0.000002501 0.000002248 0.000001690 8 7 0.000000582 -0.000000811 -0.000000589 9 7 0.000001270 0.000001272 0.000000128 10 6 -0.000002594 0.000002114 0.000001744 11 6 -0.000002905 0.000000854 0.000001248 12 6 -0.000001102 -0.000000076 0.000000240 13 6 -0.000000215 -0.000000014 0.000000004 14 6 0.000000612 -0.000001006 -0.000000617 15 6 0.000001756 -0.000000885 -0.000000858 16 6 0.000000505 -0.000001650 -0.000000637 17 6 0.000000050 -0.000002623 -0.000001056 18 6 0.000000486 -0.000001450 -0.000000923 19 6 0.000001062 0.000000830 -0.000000055 20 6 0.000000607 -0.000000914 -0.000000492 21 6 0.000000173 -0.000001450 -0.000000567 22 6 0.000000398 -0.000000916 -0.000000521 23 6 0.000001073 0.000000151 -0.000000122 24 6 0.000001341 0.000000793 -0.000000010 25 6 0.000001319 0.000000158 -0.000000310 26 6 0.000000045 0.000000381 0.000000055 27 6 0.000000411 0.000001458 0.000000556 28 6 0.000000547 0.000001800 0.000000614 29 6 0.000000094 0.000001178 0.000000402 30 6 -0.000000482 0.000000091 0.000000213 31 6 -0.000000444 -0.000000321 0.000000063 32 1 -0.000002773 0.000002958 0.000001971 33 1 -0.000002596 0.000000900 0.000000924 34 1 0.000000490 0.000000535 0.000000086 35 1 0.000000123 -0.000001749 -0.000000744 36 1 0.000000041 -0.000003283 -0.000001354 37 1 -0.000000293 -0.000002279 -0.000000849 38 1 0.000000017 -0.000001301 -0.000000529 39 1 0.000001854 0.000001613 0.000000129 40 1 0.000001541 0.000000610 -0.000000191 41 1 0.000000848 0.000002018 0.000000586 42 1 0.000000119 0.000001481 0.000000564 43 1 -0.000000834 -0.000000462 0.000000033 44 1 -0.000001880 -0.000000938 0.000000146 45 1 -0.000001504 -0.000000577 0.000000145 46 1 0.000002269 -0.000000198 -0.000000702 47 1 0.000002291 -0.000001628 -0.000001304 48 1 0.000001943 -0.000000640 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000080 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= -3.00D-11 DEPred=-6.78D-11 R= 4.43D-01 Trust test= 4.43D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.37154017D-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: 0.52178 0.47822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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-0.00000 -0.00000 3.14084 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 0.00000 -0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D104 3.13756 0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.235905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947779 6.665216 2 9 0 -2.011081 10.803314 2.889629 3 9 0 2.350906 9.528663 -0.057006 4 8 0 1.107000 8.410686 4.442762 5 7 0 1.134019 11.171097 5.057327 6 7 0 2.182998 10.901928 5.860215 7 7 0 2.700952 12.556573 4.412187 8 7 0 -0.483144 7.355971 6.490743 9 7 0 3.712790 4.224554 12.038985 10 6 0 3.095376 11.756876 5.438434 11 6 0 1.461397 12.153670 4.199003 12 6 0 -0.086769 10.393093 5.138054 13 6 0 -0.044961 9.172880 4.182937 14 6 0 -1.330300 8.308155 4.366305 15 6 0 -1.303772 7.079580 3.447135 16 6 0 -1.463352 7.861024 5.798932 17 6 0 -2.194687 7.256093 8.036014 18 6 0 -0.876029 7.013150 7.769755 19 6 0 2.938108 4.697890 11.320213 20 6 0 0.107443 6.424301 8.696807 21 6 0 -0.143049 6.371651 10.074283 22 6 0 0.779561 5.803361 10.938311 23 6 0 1.975757 5.285435 10.427487 24 6 0 2.242423 5.340098 9.055152 25 6 0 1.310170 5.907477 8.199190 26 6 0 0.061333 9.664371 2.744309 27 6 0 1.175553 9.352815 1.966125 28 6 0 1.266244 9.841954 0.672070 29 6 0 0.287203 10.640520 0.103483 30 6 0 -0.829297 10.957366 0.870828 31 6 0 -0.919828 10.467451 2.162863 32 1 0 4.075983 11.809803 5.889669 33 1 0 0.773284 12.537855 3.458343 34 1 0 0.973096 7.974689 5.303972 35 1 0 -2.195482 8.928532 4.118946 36 1 0 -2.751192 7.051659 8.938596 37 1 0 -1.057176 6.792066 10.479392 38 1 0 0.584309 5.765737 12.003930 39 1 0 3.171415 4.937416 8.667622 40 1 0 1.505822 5.947287 7.133933 41 1 0 1.965729 8.735884 2.374007 42 1 0 0.400643 11.001996 -0.911400 43 1 0 -1.628457 11.578226 0.483469 44 1 0 -0.935144 11.038199 4.903915 45 1 0 -0.171143 10.053143 6.171762 46 1 0 -0.415933 6.478999 3.655709 47 1 0 -2.191719 6.465527 3.611385 48 1 0 -1.283315 7.386214 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828600 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660347 4.226028 4.800530 0.000000 5 N 5.455365 3.837426 5.507704 2.828124 0.000000 6 N 5.988052 5.140468 6.076805 3.061574 1.348124 7 N 7.641856 5.253128 5.409663 4.441846 2.188842 8 N 2.555499 5.214095 7.458247 2.799144 4.384642 9 N 9.343797 12.639364 13.277850 9.056294 10.180770 10 C 7.260762 5.786328 5.976540 4.017710 2.082138 11 C 6.583874 3.949180 5.078928 3.767618 1.345119 12 C 4.072437 2.987754 5.803288 2.416289 1.449873 13 C 4.022162 2.862969 4.883019 1.405511 2.479399 14 C 2.842660 2.978230 5.882737 2.440653 3.840159 15 C 3.723304 3.831095 5.624383 2.928299 5.027530 16 C 1.734084 4.173861 7.184816 2.957707 4.272341 17 C 1.716941 6.253140 9.556357 5.014546 5.939707 18 C 2.539520 6.282461 8.831710 4.117571 5.355939 19 C 8.188672 11.525858 12.374258 8.027275 9.185906 20 C 3.984498 7.575435 9.555073 4.800181 6.068916 21 C 4.696624 8.645718 10.900897 6.118359 7.059422 22 C 6.071651 9.877677 11.715119 7.006963 7.970208 23 C 6.755331 10.156828 11.316815 6.807265 8.011751 24 C 6.293541 9.271068 10.029321 5.656133 7.156236 25 C 4.977575 7.949300 9.075291 4.518638 6.132539 26 C 5.240902 2.369221 3.620487 2.355819 2.961576 27 C 6.417442 3.620973 2.346366 2.650667 3.586559 28 C 7.575789 4.072179 1.343947 4.036335 4.584166 29 C 7.802006 3.615414 2.349650 4.947076 5.053630 30 C 6.869165 2.344334 3.607736 4.795158 4.628938 31 C 5.549293 1.353449 4.062862 3.679164 3.618194 32 H 8.066263 6.860439 6.598670 4.739452 3.123442 33 H 6.731491 3.329378 4.888948 4.256051 2.134223 34 H 4.164961 4.768174 5.749198 0.974529 3.209946 35 H 2.834523 2.249451 6.202288 3.358482 4.122528 36 H 2.452787 7.156303 10.634275 6.078249 6.865048 37 H 4.417685 8.637393 11.407001 6.613962 7.305891 38 H 6.771032 10.732368 12.757220 8.027467 8.819036 39 H 7.120638 9.728937 9.893023 5.845927 7.486253 40 H 4.918579 7.346001 8.077749 3.670123 5.633713 41 H 6.582430 4.511668 2.585862 2.263387 3.717823 42 H 8.834464 4.505964 2.589252 5.990065 6.015990 43 H 7.292137 2.556657 4.508675 5.761253 5.358844 44 H 4.094539 2.295683 6.139020 3.359589 2.079095 45 H 3.531396 3.836734 6.740428 2.705689 2.048228 46 H 4.207400 4.672374 5.544375 2.582671 5.136406 47 H 3.481077 4.401132 6.593583 3.918722 5.940848 48 H 4.619281 3.528026 4.881540 3.307607 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481038 6.442447 0.000000 9 N 9.225226 11.340829 7.628540 0.000000 10 C 1.319571 1.359510 5.768980 10.034159 0.000000 11 C 2.201634 1.320711 5.661380 11.375631 2.088905 12 C 2.435626 3.602626 3.348282 10.005518 3.475080 13 C 3.281260 4.363710 2.969702 10.016193 4.256175 14 C 4.615484 5.856804 2.477411 10.048810 5.712245 15 C 5.708841 6.853217 3.164391 10.350699 6.722713 16 C 4.748339 6.427493 1.301726 8.885642 6.007464 17 C 6.098389 8.074311 2.308076 7.753212 7.415473 18 C 5.303451 7.402540 1.381215 6.860019 6.611358 19 C 8.298907 10.465942 6.487999 1.157935 9.189632 20 C 5.692392 7.917639 2.466479 5.385868 6.926838 21 C 6.610014 8.854430 3.731797 4.830898 7.808914 22 C 7.331582 9.585819 4.877077 3.508269 8.429472 23 C 7.242093 9.464628 5.082446 2.596090 8.247650 24 C 6.414446 8.593305 4.250724 3.508515 7.415067 25 C 5.583653 7.777284 2.869303 4.832064 6.710008 26 C 3.967604 4.256082 4.434065 11.371708 4.565337 27 C 4.310294 4.309771 5.216400 11.584436 4.639199 28 C 5.374089 4.839009 6.564863 12.913076 5.452603 29 C 6.066493 5.297393 7.223489 13.976962 6.131378 30 C 5.828463 5.249890 6.683810 13.809021 6.074974 31 C 4.846309 4.746992 5.348135 12.568719 5.339836 32 H 2.099642 2.152052 6.401840 9.771490 1.080743 33 H 3.229944 2.150831 6.134002 12.303621 3.150048 34 H 3.215898 4.977391 1.977846 8.181066 4.339019 35 H 5.108561 6.101126 3.321215 10.943587 6.142781 36 H 6.974757 8.973201 3.350914 7.706361 8.280855 37 H 6.980437 9.174097 4.069008 5.637112 8.203919 38 H 8.165875 10.403375 5.836397 3.487674 9.236068 39 H 6.665877 8.739657 4.893261 3.488173 7.545759 40 H 5.160368 7.246992 2.520728 5.647836 6.257214 41 H 4.110061 4.392310 4.984843 10.808151 4.448956 42 H 7.002969 6.004057 8.298573 14.987212 6.939151 43 H 6.625252 5.927544 7.431455 14.701543 6.848226 44 H 3.264336 3.970951 4.034988 10.905883 4.128838 45 H 2.521801 4.196689 2.733831 9.136832 3.756411 46 H 5.583600 6.871981 2.968335 9.612918 6.585088 47 H 6.623975 7.853684 3.464509 10.531364 7.699991 48 H 6.029581 6.830817 4.169395 11.308722 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827336 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956876 2.518777 1.506668 2.483358 17 C 7.216360 4.762590 4.810571 3.914174 4.677894 18 C 6.681225 4.355777 4.268532 3.669723 4.344240 19 C 10.415419 8.933325 8.936718 8.922452 9.254801 20 C 7.408717 5.334205 5.287053 4.936522 5.475397 21 C 8.397911 6.367222 6.524144 6.143340 6.765170 22 C 9.284912 7.447090 7.593983 7.342804 7.879514 23 C 9.286077 7.636771 7.628232 7.536894 7.918307 24 C 8.403389 6.804525 6.607634 6.599924 6.859385 25 C 7.418847 5.607384 5.350657 5.237017 5.548743 26 C 3.205140 2.506589 1.523979 2.531173 3.006430 27 C 3.593360 3.568861 2.536984 3.623738 3.675329 28 C 4.221536 4.698874 3.806981 4.768852 4.683661 29 C 4.521243 5.054501 4.348131 5.121317 5.137266 30 C 4.213689 4.367949 3.843129 4.414486 4.679712 31 C 3.558009 3.090514 2.553822 3.112266 3.643410 32 H 3.132516 4.460998 5.181552 6.618918 7.568537 33 H 1.081515 2.856768 3.538024 4.810387 5.840124 34 H 4.350089 2.645661 1.931015 2.509193 3.071351 35 H 4.876544 2.762280 2.165304 1.092975 2.159884 36 H 8.138806 5.719130 5.868522 4.950107 5.679079 37 H 8.633267 6.514521 6.807217 6.304202 7.042451 38 H 10.123826 8.306806 8.554095 8.274233 8.860575 39 H 8.658351 7.268977 6.956768 7.080158 7.202059 40 H 6.865492 5.126897 4.638724 4.612706 4.771624 41 H 3.907201 3.820870 2.739721 3.875050 3.818977 42 H 5.344883 6.099527 5.431068 6.173096 6.106325 43 H 4.866572 5.044453 4.688199 5.085143 5.396901 44 H 2.735797 1.091202 2.188984 2.810394 4.234236 45 H 3.311975 1.091438 2.178579 2.765557 4.189095 46 H 6.001785 4.198313 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239772 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774164 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539929 4.939395 3.765115 2.454976 2.421167 25 C 4.155721 3.758911 2.487246 3.722104 1.400458 26 C 3.861016 6.236310 5.758709 10.319297 6.777345 27 C 4.886683 7.252469 6.585221 10.595937 7.417488 28 C 6.136733 8.537704 7.935275 11.943176 8.798839 29 C 6.574813 8.974361 8.560528 12.967543 9.573611 30 C 5.854534 8.179462 7.946963 12.750060 9.092420 31 C 4.506648 6.814102 6.585693 11.490368 7.752081 32 H 6.803332 8.041417 7.145980 9.020248 7.254858 33 H 5.688026 7.593479 7.199366 11.311963 8.078390 34 H 2.488812 4.244441 3.228608 7.126979 3.829411 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818129 2.734840 2.724670 4.588556 2.160833 38 H 6.861862 5.068367 4.649395 2.673600 3.405610 39 H 6.185300 5.879646 4.636447 2.673583 3.405819 40 H 3.776323 4.027467 2.685805 4.597539 2.150717 41 H 4.924844 7.180332 6.336995 9.863342 6.983870 42 H 7.639944 10.041103 9.638633 13.992599 10.647013 43 H 6.488373 8.720228 8.631108 13.624520 9.850645 44 H 3.342828 5.069597 4.941412 9.816846 6.063090 45 H 2.571807 3.923475 3.505995 8.053118 4.429667 46 H 2.756897 4.791128 4.174012 8.553745 5.068488 47 H 2.695050 4.494702 4.395790 9.426860 5.581161 48 H 3.437680 5.711731 5.399117 10.229184 6.520914 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038177 9.086524 9.048277 7.955076 6.740147 27 C 8.738894 9.656892 9.422237 8.215499 7.123172 28 C 10.120806 11.042772 10.790432 9.565338 8.493502 29 C 10.854732 11.875775 11.752157 10.585355 9.433379 30 C 10.305499 11.423941 11.461625 10.390974 9.153338 31 C 8.942568 10.082170 10.175544 9.153864 7.886920 32 H 8.055106 8.510731 8.220105 7.432316 6.915278 33 H 9.090236 10.064958 10.129782 9.235277 8.168586 34 H 5.154743 6.041350 5.872633 4.756429 3.573413 35 H 6.798246 8.069778 8.394585 7.545726 6.169665 36 H 2.924825 4.245388 5.261215 5.280077 4.283752 37 H 1.084662 2.135825 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326512 9.129841 8.761520 7.499709 6.508641 42 H 11.934024 12.945465 12.795718 11.609540 10.477797 43 H 11.013563 12.184061 12.307439 11.285907 10.016251 44 H 7.009764 8.170537 8.489845 7.732920 6.498045 45 H 5.365057 6.456352 6.741766 6.029265 4.846783 46 H 6.425268 7.410937 7.280229 6.125188 4.893801 47 H 6.780480 7.934155 8.075872 7.110753 5.798500 48 H 7.825604 8.926441 8.915830 7.805272 6.523455 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532955 5.462919 6.244229 7.014416 7.069455 33 H 3.045264 3.540200 3.908224 3.884745 3.429497 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022255 4.969793 5.021809 4.066067 36 H 7.287369 8.326463 9.605258 10.008545 9.167176 37 H 8.326627 9.166146 10.530131 11.147979 10.475026 38 H 10.060489 10.675872 12.061992 12.863609 12.365164 39 H 8.191602 8.269781 9.571469 10.685904 10.631815 40 H 5.930604 6.197818 7.548610 8.540416 8.353453 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746684 3.990761 4.917889 4.969550 4.035286 45 H 3.457257 4.471178 5.688347 6.113845 5.417628 46 H 3.347391 3.694095 4.800134 5.516427 5.289821 47 H 4.007577 4.730945 5.656620 5.990075 5.435390 48 H 2.667835 3.178192 3.938664 4.280918 3.910813 31 32 33 34 35 31 C 0.000000 32 H 6.375667 0.000000 33 H 2.971779 4.165241 0.000000 34 H 4.434364 4.967801 4.926332 0.000000 35 H 2.796752 7.125199 4.719870 3.514824 0.000000 36 H 7.805900 8.862630 8.517831 5.285149 5.201969 37 H 9.093513 8.520128 9.255258 5.683800 6.805549 38 H 11.009775 9.279371 10.905244 7.065414 8.938875 39 H 9.467388 7.467595 9.521255 5.037040 8.088451 40 H 7.143333 6.520968 7.581699 2.782610 5.628288 41 H 3.371846 5.124650 4.129491 3.185818 4.516371 42 H 3.388286 7.772723 4.646760 6.937084 6.028558 43 H 2.134559 7.862650 3.941970 6.556737 4.534213 44 H 2.799885 5.165122 2.693951 3.631325 2.579791 45 H 4.099201 4.604728 3.798470 2.526324 3.094632 46 H 4.288386 7.320202 6.177615 2.623597 3.062939 47 H 4.441995 8.546108 6.759278 3.893389 2.514762 48 H 3.111573 7.776584 5.647238 3.725154 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304589 0.000000 38 H 4.709080 2.464151 0.000000 39 H 6.294499 4.960164 4.302347 0.000000 40 H 4.753800 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866435 10.171801 7.449270 5.535765 42 H 11.070756 12.231063 13.937644 11.671074 9.565506 43 H 9.656061 11.097395 13.092074 11.580997 9.260662 44 H 5.955600 7.009314 8.973172 8.261287 6.070312 45 H 4.829174 5.474975 7.277826 6.600960 4.538286 46 H 5.804331 6.860893 8.438129 6.353330 4.009227 47 H 5.388481 6.968740 8.867404 7.527540 5.133102 48 H 6.710692 8.105399 9.918133 8.070769 5.680647 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485104 5.966870 4.506957 0.000000 45 H 4.552400 7.169271 6.066821 1.778052 0.000000 46 H 3.522585 6.479413 6.126617 4.755408 4.377779 47 H 4.895917 6.910534 6.020034 4.915175 4.848634 48 H 3.518313 5.183445 4.621818 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907592710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000014 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2041 998. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000002956 -0.000001235 2 9 -0.000001010 -0.000001313 -0.000000232 3 9 0.000000975 0.000002874 0.000000933 4 8 0.000000482 0.000000843 0.000000275 5 7 -0.000002196 0.000000865 0.000000685 6 7 -0.000001873 0.000001264 0.000001364 7 7 -0.000003227 0.000002067 0.000001699 8 7 0.000000673 -0.000000934 -0.000000594 9 7 0.000001320 0.000001210 0.000000197 10 6 -0.000002483 0.000002306 0.000001529 11 6 -0.000002300 0.000001367 0.000001108 12 6 -0.000001445 -0.000000330 0.000000235 13 6 -0.000000090 -0.000000171 0.000000153 14 6 0.000000588 -0.000000982 -0.000000545 15 6 0.000001789 -0.000000929 -0.000000895 16 6 0.000000250 -0.000001444 -0.000000788 17 6 0.000000162 -0.000002584 -0.000001125 18 6 0.000000406 -0.000001503 -0.000000692 19 6 0.000001043 0.000000875 -0.000000112 20 6 0.000000554 -0.000000888 -0.000000533 21 6 0.000000220 -0.000001411 -0.000000546 22 6 0.000000367 -0.000000828 -0.000000462 23 6 0.000000997 0.000000180 -0.000000106 24 6 0.000001326 0.000000721 -0.000000156 25 6 0.000001358 0.000000077 -0.000000275 26 6 -0.000000050 0.000000407 0.000000166 27 6 0.000000543 0.000001433 0.000000443 28 6 0.000000569 0.000001843 0.000000502 29 6 0.000000022 0.000001177 0.000000513 30 6 -0.000000403 0.000000077 0.000000136 31 6 -0.000000489 -0.000000238 -0.000000102 32 1 -0.000002802 0.000002896 0.000001996 33 1 -0.000002524 0.000000781 0.000001159 34 1 0.000000491 0.000000555 0.000000052 35 1 0.000000118 -0.000001764 -0.000000747 36 1 0.000000044 -0.000003272 -0.000001334 37 1 -0.000000245 -0.000002211 -0.000000838 38 1 0.000000053 -0.000001228 -0.000000542 39 1 0.000001826 0.000001542 0.000000122 40 1 0.000001519 0.000000546 -0.000000197 41 1 0.000000844 0.000002004 0.000000610 42 1 0.000000122 0.000001472 0.000000590 43 1 -0.000000816 -0.000000477 0.000000051 44 1 -0.000001859 -0.000000905 0.000000175 45 1 -0.000001500 -0.000000581 0.000000188 46 1 0.000002263 -0.000000197 -0.000000705 47 1 0.000002304 -0.000001609 -0.000001304 48 1 0.000001937 -0.000000629 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001241 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 0.000000064 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 2.27D-12 DEPred=-3.24D-11 R=-7.03D-02 Trust test=-7.03D-02 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.03129749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53912 0.46088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 -0.00000 0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 0.00000 0.00000 1.90980 A32 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 -0.00000 -0.00000 2.24753 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 0.00000 -0.00000 2.11063 A49 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 -0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 0.00000 -0.00000 2.08634 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3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.279708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947784 6.665217 2 9 0 -2.011079 10.803313 2.889630 3 9 0 2.350908 9.528664 -0.057005 4 8 0 1.107002 8.410686 4.442763 5 7 0 1.134016 11.171100 5.057326 6 7 0 2.183000 10.901932 5.860207 7 7 0 2.700940 12.556585 4.412183 8 7 0 -0.483144 7.355967 6.490742 9 7 0 3.712786 4.224546 12.038985 10 6 0 3.095373 11.756885 5.438425 11 6 0 1.461385 12.153678 4.199005 12 6 0 -0.086769 10.393092 5.138056 13 6 0 -0.044959 9.172879 4.182938 14 6 0 -1.330297 8.308152 4.366304 15 6 0 -1.303767 7.079577 3.447135 16 6 0 -1.463351 7.861023 5.798931 17 6 0 -2.194685 7.256098 8.036015 18 6 0 -0.876028 7.013150 7.769755 19 6 0 2.938104 4.697884 11.320212 20 6 0 0.107442 6.424300 8.696807 21 6 0 -0.143045 6.371660 10.074284 22 6 0 0.779564 5.803369 10.938313 23 6 0 1.975754 5.285431 10.427487 24 6 0 2.242415 5.340082 9.055151 25 6 0 1.310164 5.907463 8.199189 26 6 0 0.061336 9.664371 2.744310 27 6 0 1.175555 9.352815 1.966126 28 6 0 1.266247 9.841955 0.672072 29 6 0 0.287205 10.640521 0.103485 30 6 0 -0.829295 10.957366 0.870829 31 6 0 -0.919826 10.467451 2.162865 32 1 0 4.075982 11.809814 5.889654 33 1 0 0.773266 12.537865 3.458351 34 1 0 0.973098 7.974687 5.303972 35 1 0 -2.195479 8.928528 4.118944 36 1 0 -2.751189 7.051667 8.938598 37 1 0 -1.057167 6.792086 10.479395 38 1 0 0.584316 5.765753 12.003933 39 1 0 3.171403 4.937390 8.667619 40 1 0 1.505812 5.947264 7.133931 41 1 0 1.965732 8.735885 2.374008 42 1 0 0.400646 11.001998 -0.911398 43 1 0 -1.628455 11.578226 0.483471 44 1 0 -0.935147 11.038194 4.903920 45 1 0 -0.171140 10.053140 6.171764 46 1 0 -0.415927 6.478997 3.655711 47 1 0 -2.191713 6.465523 3.611384 48 1 0 -1.283308 7.386210 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828595 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660346 4.226028 4.800530 0.000000 5 N 5.455360 3.837421 5.507704 2.828127 0.000000 6 N 5.988052 5.140463 6.076796 3.061572 1.348124 7 N 7.641851 5.253119 5.409664 4.441852 2.188842 8 N 2.555499 5.214095 7.458247 2.799145 4.384647 9 N 9.343797 12.639363 13.277852 9.056294 10.180778 10 C 7.260760 5.786320 5.976532 4.017712 2.082138 11 C 6.583866 3.949171 5.078934 3.767625 1.345119 12 C 4.072430 2.987753 5.803289 2.416289 1.449873 13 C 4.022159 2.862969 4.883020 1.405511 2.479400 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723308 3.831097 5.624382 2.928299 5.027530 16 C 1.734084 4.173860 7.184816 2.957708 4.272342 17 C 1.716941 6.253137 9.556356 5.014546 5.939704 18 C 2.539520 6.282459 8.831710 4.117571 5.355940 19 C 8.188671 11.525858 12.374260 8.027275 9.185914 20 C 3.984498 7.575433 9.555074 4.800181 6.068920 21 C 4.696624 8.645713 10.900894 6.118355 7.059418 22 C 6.071651 9.877673 11.715117 7.006960 7.970206 23 C 6.755330 10.156827 11.316816 6.807266 8.011757 24 C 6.293541 9.271070 10.029326 5.656138 7.156251 25 C 4.977575 7.949303 9.075295 4.518643 6.132553 26 C 5.240900 2.369221 3.620487 2.355820 2.961574 27 C 6.417441 3.620973 2.346366 2.650668 3.586559 28 C 7.575787 4.072179 1.343947 4.036336 4.584165 29 C 7.802003 3.615414 2.349650 4.947077 5.053627 30 C 6.869162 2.344334 3.607736 4.795158 4.628934 31 C 5.549290 1.353449 4.062862 3.679165 3.618190 32 H 8.066264 6.860431 6.598657 4.739452 3.123442 33 H 6.731479 3.329368 4.888964 4.256061 2.134223 34 H 4.164961 4.768174 5.749198 0.974529 3.209951 35 H 2.834522 2.249451 6.202286 3.358483 4.122527 36 H 2.452787 7.156299 10.634274 6.078248 6.865043 37 H 4.417685 8.637385 11.406996 6.613956 7.305880 38 H 6.771032 10.732362 12.757216 8.027463 8.819030 39 H 7.120637 9.728942 9.893032 5.845934 7.486274 40 H 4.918578 7.346007 8.077758 3.670133 5.633736 41 H 6.582429 4.511668 2.585862 2.263387 3.717825 42 H 8.834461 4.505964 2.589252 5.990065 6.015987 43 H 7.292134 2.556657 4.508675 5.761253 5.358838 44 H 4.094527 2.295683 6.139024 3.359589 2.079095 45 H 3.531392 3.836735 6.740427 2.705687 2.048228 46 H 4.207404 4.672376 5.544376 2.582670 5.136407 47 H 3.481083 4.401134 6.593582 3.918721 5.940849 48 H 4.619285 3.528030 4.881538 3.307606 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481045 6.442454 0.000000 9 N 9.225239 11.340847 7.628540 0.000000 10 C 1.319571 1.359510 5.768989 10.034178 0.000000 11 C 2.201634 1.320710 5.661385 11.375642 2.088905 12 C 2.435626 3.602626 3.348283 10.005518 3.475080 13 C 3.281258 4.363711 2.969703 10.016193 4.256174 14 C 4.615485 5.856804 2.477410 10.048809 5.712246 15 C 5.708840 6.853219 3.164389 10.350695 6.722713 16 C 4.748343 6.427495 1.301726 8.885642 6.007468 17 C 6.098391 8.074309 2.308076 7.753212 7.415475 18 C 5.303457 7.402544 1.381215 6.860019 6.611365 19 C 8.298919 10.465959 6.487999 1.157935 9.189649 20 C 5.692401 7.917648 2.466479 5.385868 6.926850 21 C 6.610015 8.854430 3.731796 4.830898 7.808917 22 C 7.331585 9.585822 4.877077 3.508269 8.429478 23 C 7.242105 9.464642 5.082446 2.596090 8.247667 24 C 6.414466 8.593329 4.250724 3.508515 7.415093 25 C 5.583673 7.777306 2.869304 4.832063 6.710032 26 C 3.967598 4.256080 4.434065 11.371709 4.565332 27 C 4.310287 4.309772 5.216401 11.584437 4.639193 28 C 5.374080 4.839007 6.564863 12.913077 5.452594 29 C 6.066484 5.297386 7.223488 13.976963 6.131367 30 C 5.828455 5.249881 6.683810 13.809021 6.074963 31 C 4.846303 4.746985 5.348135 12.568719 5.339828 32 H 2.099642 2.152052 6.401850 9.771513 1.080743 33 H 3.229944 2.150831 6.134006 12.303630 3.150048 34 H 3.215902 4.977400 1.977847 8.181067 4.339026 35 H 5.108562 6.101123 3.321215 10.943587 6.142780 36 H 6.974759 8.973197 3.350915 7.706360 8.280856 37 H 6.980431 9.174087 4.069007 5.637112 8.203913 38 H 8.165874 10.403372 5.836396 3.487674 9.236068 39 H 6.665903 8.739691 4.893262 3.488173 7.545793 40 H 5.160396 7.247024 2.520730 5.647836 6.257247 41 H 4.110055 4.392316 4.984843 10.808153 4.448953 42 H 7.002959 6.004049 8.298573 14.987213 6.939140 43 H 6.625244 5.927531 7.431455 14.701543 6.848214 44 H 3.264337 3.970950 4.034986 10.905881 4.128838 45 H 2.521803 4.196689 2.733832 9.136830 3.756413 46 H 5.583599 6.871985 2.968332 9.612913 6.585089 47 H 6.623976 7.853685 3.464506 10.531360 7.699992 48 H 6.029578 6.830817 4.169393 11.308718 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956874 2.518777 1.506668 2.483358 17 C 7.216355 4.762584 4.810569 3.914175 4.677896 18 C 6.681226 4.355775 4.268531 3.669723 4.344239 19 C 10.415429 8.933326 8.936718 8.922451 9.254798 20 C 7.408722 5.334204 5.287052 4.936522 5.475395 21 C 8.397907 6.367215 6.524140 6.143338 6.765170 22 C 9.284911 7.447085 7.593979 7.342803 7.879513 23 C 9.286086 7.636772 7.628232 7.536893 7.918304 24 C 8.403407 6.804531 6.607637 6.599924 6.859380 25 C 7.418865 5.607390 5.350661 5.237017 5.548739 26 C 3.205141 2.506589 1.523979 2.531172 3.006430 27 C 3.593366 3.568862 2.536984 3.623737 3.675328 28 C 4.221540 4.698874 3.806982 4.768852 4.683661 29 C 4.521242 5.054501 4.348131 5.121317 5.137267 30 C 4.213684 4.367948 3.843129 4.414486 4.679714 31 C 3.558005 3.090514 2.553822 3.112266 3.643411 32 H 3.132516 4.460998 5.181550 6.618919 7.568536 33 H 1.081515 2.856767 3.538029 4.810387 5.840128 34 H 4.350097 2.645662 1.931015 2.509193 3.071348 35 H 4.876541 2.762281 2.165304 1.092975 2.159884 36 H 8.138798 5.719123 5.868520 4.950107 5.679082 37 H 8.633254 6.514508 6.807210 6.304200 7.042453 38 H 10.123820 8.306797 8.554090 8.274232 8.860575 39 H 8.658377 7.268987 6.956774 7.080159 7.202053 40 H 6.865518 5.126910 4.638732 4.612707 4.771617 41 H 3.907211 3.820871 2.739721 3.875049 3.818976 42 H 5.344881 6.099527 5.431068 6.173096 6.106326 43 H 4.866564 5.044453 4.688199 5.085143 5.396904 44 H 2.735795 1.091202 2.188984 2.810392 4.234235 45 H 3.311975 1.091438 2.178579 2.765558 4.189095 46 H 6.001789 4.198312 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024235 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539929 4.939394 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861015 6.236309 5.758708 10.319297 6.777345 27 C 4.886683 7.252468 6.585221 10.595938 7.417488 28 C 6.136732 8.537703 7.935275 11.943177 8.798839 29 C 6.574813 8.974360 8.560527 12.967543 9.573610 30 C 5.854533 8.179460 7.946962 12.750060 9.092419 31 C 4.506647 6.814099 6.585691 11.490368 7.752080 32 H 6.803337 8.041422 7.145990 9.020270 7.254873 33 H 5.688024 7.593471 7.199364 11.311971 8.078392 34 H 2.488813 4.244441 3.228608 7.126980 3.829411 35 H 2.120834 4.259163 4.328747 9.803586 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818128 2.734842 2.724670 4.588556 2.160833 38 H 6.861862 5.068367 4.649394 2.673600 3.405609 39 H 6.185300 5.879645 4.636447 2.673582 3.405819 40 H 3.776324 4.027466 2.685805 4.597539 2.150717 41 H 4.924844 7.180332 6.336995 9.863343 6.983871 42 H 7.639943 10.041101 9.638632 13.992600 10.647013 43 H 6.488372 8.720225 8.631106 13.624520 9.850644 44 H 3.342822 5.069586 4.941405 9.816844 6.063085 45 H 2.571807 3.923469 3.505992 8.053117 4.429665 46 H 2.756897 4.791130 4.174011 8.553740 5.068486 47 H 2.695050 4.494706 4.395790 9.426856 5.581159 48 H 3.437680 5.711733 5.399116 10.229180 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038173 9.086521 9.048277 7.955080 6.740151 27 C 8.738891 9.656890 9.422238 8.215503 7.123177 28 C 10.120803 11.042769 10.790433 9.565343 8.493507 29 C 10.854728 11.875772 11.752157 10.585359 9.433383 30 C 10.305495 11.423937 11.461625 10.390977 9.153342 31 C 8.942564 10.082166 10.175544 9.153867 7.886923 32 H 8.055112 8.510741 8.220125 7.432346 6.915306 33 H 9.090230 10.064954 10.129789 9.235293 8.168601 34 H 5.154740 6.041347 5.872633 4.756433 3.573418 35 H 6.798246 8.069777 8.394585 7.545727 6.169666 36 H 2.924827 4.245389 5.261214 5.280075 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326509 9.129839 8.761521 7.499714 6.508646 42 H 11.934020 12.945462 12.795719 11.609544 10.477801 43 H 11.013558 12.184057 12.307439 11.285911 10.016254 44 H 7.009753 8.170528 8.489843 7.732923 6.498048 45 H 5.365049 6.456344 6.741764 6.029269 4.846788 46 H 6.425267 7.410935 7.280225 6.125182 4.893795 47 H 6.780482 7.934156 8.075869 7.110746 5.798494 48 H 7.825603 8.926440 8.915826 7.805268 6.523451 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532947 5.462911 6.244217 7.014402 7.069442 33 H 3.045270 3.540214 3.908237 3.884752 3.429497 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021808 4.066066 36 H 7.287367 8.326462 9.605257 10.008543 9.167173 37 H 8.326620 9.166140 10.530125 11.147973 10.475019 38 H 10.060484 10.675867 12.061987 12.863604 12.365158 39 H 8.191609 8.269788 9.571476 10.685911 10.631821 40 H 5.930612 6.197827 7.548618 8.540423 8.353460 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969554 4.035289 45 H 3.457257 4.471178 5.688347 6.113845 5.417629 46 H 3.347392 3.694096 4.800136 5.516429 5.289824 47 H 4.007577 4.730944 5.656619 5.990075 5.435392 48 H 2.667835 3.178190 3.938663 4.280919 3.910815 31 32 33 34 35 31 C 0.000000 32 H 6.375657 0.000000 33 H 2.971778 4.165241 0.000000 34 H 4.434364 4.967807 4.926341 0.000000 35 H 2.796751 7.125199 4.719867 3.514824 0.000000 36 H 7.805897 8.862635 8.517820 5.285148 5.201970 37 H 9.093505 8.520125 9.255242 5.683795 6.805548 38 H 11.009770 9.279375 10.905235 7.065410 8.938874 39 H 9.467394 7.467634 9.521279 5.037047 8.088452 40 H 7.143340 6.521003 7.581723 2.782621 5.628289 41 H 3.371846 5.124643 4.129507 3.185817 4.516369 42 H 3.388286 7.772707 4.646767 6.937084 6.028556 43 H 2.134559 7.862637 3.941965 6.556737 4.534212 44 H 2.799887 5.165123 2.693948 3.631325 2.579789 45 H 4.099202 4.604730 3.798469 2.526323 3.094636 46 H 4.288388 7.320202 6.177622 2.623593 3.062939 47 H 4.441996 8.546109 6.759279 3.893387 2.514762 48 H 3.111576 7.776580 5.647242 3.725151 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304593 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294497 4.960164 4.302347 0.000000 40 H 4.753797 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866429 10.171797 7.449278 5.535774 42 H 11.070754 12.231056 13.937639 11.671081 9.565513 43 H 9.656057 11.097387 13.092068 11.581003 9.260668 44 H 5.955588 7.009297 8.973159 8.261295 6.070321 45 H 4.829168 5.474961 7.277815 6.600968 4.538298 46 H 5.804334 6.860894 8.438128 6.353322 4.009218 47 H 5.388487 6.968745 8.867406 7.527531 5.133091 48 H 6.710695 8.105400 9.918133 8.070763 5.680641 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966873 4.506959 0.000000 45 H 4.552399 7.169272 6.066822 1.778052 0.000000 46 H 3.522585 6.479415 6.126620 4.755407 4.377778 47 H 4.895916 6.910535 6.020036 4.915173 4.848635 48 H 3.518310 5.183446 4.621821 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907634826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2384 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3125 1519. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000002945 -0.000001229 2 9 -0.000001010 -0.000001311 -0.000000258 3 9 0.000000999 0.000002869 0.000000913 4 8 0.000000436 0.000000858 0.000000239 5 7 -0.000002133 0.000000794 0.000000789 6 7 -0.000001941 0.000001358 0.000001318 7 7 -0.000003054 0.000002041 0.000001698 8 7 0.000000622 -0.000000882 -0.000000524 9 7 0.000001269 0.000001254 0.000000132 10 6 -0.000002579 0.000002305 0.000001566 11 6 -0.000002337 0.000001286 0.000001097 12 6 -0.000001447 -0.000000330 0.000000279 13 6 -0.000000090 -0.000000066 0.000000066 14 6 0.000000560 -0.000001067 -0.000000571 15 6 0.000001827 -0.000000888 -0.000000874 16 6 0.000000367 -0.000001508 -0.000000764 17 6 0.000000180 -0.000002634 -0.000001140 18 6 0.000000444 -0.000001501 -0.000000698 19 6 0.000001292 0.000000706 0.000000149 20 6 0.000000608 -0.000000902 -0.000000536 21 6 0.000000202 -0.000001424 -0.000000664 22 6 0.000000255 -0.000000825 -0.000000437 23 6 0.000000910 0.000000244 -0.000000217 24 6 0.000001383 0.000000763 -0.000000226 25 6 0.000001208 0.000000180 -0.000000261 26 6 -0.000000022 0.000000396 0.000000180 27 6 0.000000532 0.000001453 0.000000440 28 6 0.000000530 0.000001840 0.000000560 29 6 0.000000056 0.000001156 0.000000483 30 6 -0.000000424 0.000000082 0.000000145 31 6 -0.000000483 -0.000000242 -0.000000034 32 1 -0.000002813 0.000002912 0.000001990 33 1 -0.000002565 0.000000775 0.000001069 34 1 0.000000489 0.000000558 0.000000080 35 1 0.000000119 -0.000001744 -0.000000751 36 1 0.000000039 -0.000003276 -0.000001354 37 1 -0.000000260 -0.000002260 -0.000000850 38 1 0.000000058 -0.000001281 -0.000000520 39 1 0.000001857 0.000001569 0.000000144 40 1 0.000001532 0.000000577 -0.000000179 41 1 0.000000851 0.000002010 0.000000599 42 1 0.000000113 0.000001475 0.000000585 43 1 -0.000000816 -0.000000476 0.000000039 44 1 -0.000001845 -0.000000890 0.000000142 45 1 -0.000001473 -0.000000569 0.000000188 46 1 0.000002251 -0.000000198 -0.000000707 47 1 0.000002279 -0.000001622 -0.000001298 48 1 0.000001933 -0.000000621 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001242 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 0.000000034 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= -4.37D-11 DEPred=-1.28D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.71491056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76652 0.23348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.956064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947785 6.665219 2 9 0 -2.011080 10.803312 2.889627 3 9 0 2.350910 9.528662 -0.057003 4 8 0 1.107002 8.410690 4.442766 5 7 0 1.134014 11.171104 5.057325 6 7 0 2.182997 10.901940 5.860210 7 7 0 2.700941 12.556584 4.412179 8 7 0 -0.483143 7.355970 6.490744 9 7 0 3.712784 4.224536 12.038982 10 6 0 3.095371 11.756890 5.438425 11 6 0 1.461386 12.153678 4.198999 12 6 0 -0.086771 10.393096 5.138055 13 6 0 -0.044959 9.172882 4.182939 14 6 0 -1.330297 8.308155 4.366306 15 6 0 -1.303766 7.079579 3.447138 16 6 0 -1.463350 7.861026 5.798933 17 6 0 -2.194684 7.256098 8.036016 18 6 0 -0.876028 7.013151 7.769756 19 6 0 2.938104 4.697877 11.320211 20 6 0 0.107443 6.424300 8.696808 21 6 0 -0.143045 6.371657 10.074285 22 6 0 0.779564 5.803364 10.938313 23 6 0 1.975754 5.285427 10.427486 24 6 0 2.242415 5.340081 9.055150 25 6 0 1.310164 5.907464 8.199189 26 6 0 0.061336 9.664371 2.744310 27 6 0 1.175556 9.352816 1.966127 28 6 0 1.266248 9.841953 0.672072 29 6 0 0.287205 10.640517 0.103484 30 6 0 -0.829295 10.957362 0.870827 31 6 0 -0.919827 10.467449 2.162863 32 1 0 4.075979 11.809821 5.889657 33 1 0 0.773269 12.537861 3.458342 34 1 0 0.973098 7.974691 5.303975 35 1 0 -2.195479 8.928530 4.118946 36 1 0 -2.751189 7.051666 8.938599 37 1 0 -1.057167 6.792082 10.479396 38 1 0 0.584315 5.765746 12.003932 39 1 0 3.171403 4.937390 8.667618 40 1 0 1.505813 5.947268 7.133931 41 1 0 1.965733 8.735887 2.374011 42 1 0 0.400646 11.001992 -0.911400 43 1 0 -1.628456 11.578221 0.483467 44 1 0 -0.935149 11.038198 4.903917 45 1 0 -0.171142 10.053146 6.171763 46 1 0 -0.415925 6.479000 3.655713 47 1 0 -2.191712 6.465524 3.611388 48 1 0 -1.283309 7.386211 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828597 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660346 4.226029 4.800530 0.000000 5 N 5.455361 3.837422 5.507704 2.828126 0.000000 6 N 5.988052 5.140465 6.076800 3.061574 1.348124 7 N 7.641852 5.253121 5.409660 4.441848 2.188842 8 N 2.555499 5.214096 7.458246 2.799145 4.384648 9 N 9.343797 12.639367 13.277850 9.056295 10.180786 10 C 7.260760 5.786323 5.976534 4.017711 2.082139 11 C 6.583868 3.949173 5.078929 3.767621 1.345119 12 C 4.072432 2.987754 5.803289 2.416289 1.449873 13 C 4.022160 2.862969 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723307 3.831096 5.624382 2.928300 5.027530 16 C 1.734084 4.173861 7.184816 2.957708 4.272342 17 C 1.716941 6.253140 9.556356 5.014546 5.939706 18 C 2.539520 6.282461 8.831709 4.117571 5.355943 19 C 8.188672 11.525862 12.374258 8.027276 9.185921 20 C 3.984498 7.575436 9.555072 4.800181 6.068924 21 C 4.696624 8.645717 10.900894 6.118356 7.059423 22 C 6.071651 9.877677 11.715116 7.006960 7.970213 23 C 6.755330 10.156831 11.316815 6.807266 8.011764 24 C 6.293541 9.271073 10.029323 5.656137 7.156255 25 C 4.977575 7.949304 9.075293 4.518643 6.132557 26 C 5.240901 2.369222 3.620487 2.355820 2.961574 27 C 6.417441 3.620973 2.346366 2.650668 3.586558 28 C 7.575788 4.072179 1.343947 4.036335 4.584165 29 C 7.802005 3.615414 2.349650 4.947077 5.053628 30 C 6.869163 2.344334 3.607736 4.795158 4.628935 31 C 5.549292 1.353449 4.062862 3.679165 3.618191 32 H 8.066264 6.860433 6.598660 4.739452 3.123442 33 H 6.731483 3.329370 4.888955 4.256055 2.134223 34 H 4.164960 4.768174 5.749198 0.974529 3.209951 35 H 2.834523 2.249451 6.202287 3.358483 4.122526 36 H 2.452787 7.156302 10.634274 6.078248 6.865047 37 H 4.417686 8.637390 11.406996 6.613957 7.305886 38 H 6.771033 10.732367 12.757216 8.027464 8.819038 39 H 7.120637 9.728944 9.893028 5.845934 7.486278 40 H 4.918578 7.346007 8.077754 3.670132 5.633737 41 H 6.582429 4.511668 2.585862 2.263387 3.717824 42 H 8.834463 4.505964 2.589252 5.990065 6.015988 43 H 7.292135 2.556657 4.508675 5.761253 5.358840 44 H 4.094530 2.295684 6.139023 3.359589 2.079095 45 H 3.531393 3.836736 6.740427 2.705688 2.048228 46 H 4.207404 4.672374 5.544374 2.582671 5.136406 47 H 3.481082 4.401133 6.593582 3.918722 5.940848 48 H 4.619284 3.528027 4.881539 3.307608 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481047 6.442454 0.000000 9 N 9.225247 11.340855 7.628540 0.000000 10 C 1.319571 1.359510 5.768989 10.034186 0.000000 11 C 2.201634 1.320710 5.661386 11.375650 2.088905 12 C 2.435626 3.602626 3.348285 10.005525 3.475080 13 C 3.281260 4.363709 2.969703 10.016195 4.256174 14 C 4.615485 5.856803 2.477410 10.048809 5.712245 15 C 5.708842 6.853216 3.164388 10.350693 6.722713 16 C 4.748343 6.427494 1.301726 8.885642 6.007467 17 C 6.098392 8.074311 2.308076 7.753212 7.415476 18 C 5.303459 7.402546 1.381215 6.860019 6.611366 19 C 8.298927 10.465965 6.487999 1.157935 9.189657 20 C 5.692405 7.917651 2.466479 5.385868 6.926853 21 C 6.610019 8.854435 3.731796 4.830899 7.808922 22 C 7.331591 9.585828 4.877077 3.508269 8.429484 23 C 7.242111 9.464647 5.082446 2.596090 8.247673 24 C 6.414471 8.593332 4.250724 3.508515 7.415097 25 C 5.583677 7.777307 2.869304 4.832063 6.710035 26 C 3.967601 4.256078 4.434066 11.371711 4.565332 27 C 4.310290 4.309768 5.216400 11.584437 4.639193 28 C 5.374084 4.839004 6.564863 12.913077 5.452595 29 C 6.066487 5.297385 7.223488 13.976964 6.131369 30 C 5.828458 5.249881 6.683810 13.809023 6.074965 31 C 4.846305 4.746985 5.348135 12.568722 5.339829 32 H 2.099642 2.152052 6.401850 9.771522 1.080743 33 H 3.229944 2.150831 6.134006 12.303637 3.150048 34 H 3.215904 4.977397 1.977846 8.181068 4.339026 35 H 5.108562 6.101122 3.321215 10.943588 6.142780 36 H 6.974760 8.973201 3.350914 7.706360 8.280858 37 H 6.980435 9.174093 4.069007 5.637112 8.203918 38 H 8.165880 10.403380 5.836397 3.487675 9.236076 39 H 6.665909 8.739692 4.893262 3.488173 7.545797 40 H 5.160399 7.247022 2.520730 5.647836 6.257247 41 H 4.110058 4.392311 4.984843 10.808152 4.448953 42 H 7.002963 6.004049 8.298572 14.987213 6.939142 43 H 6.625247 5.927533 7.431455 14.701546 6.848217 44 H 3.264337 3.970951 4.034988 10.905889 4.128838 45 H 2.521802 4.196690 2.733835 9.136839 3.756413 46 H 5.583601 6.871981 2.968332 9.612910 6.585088 47 H 6.623977 7.853683 3.464505 10.531355 7.699991 48 H 6.029581 6.830815 4.169393 11.308716 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827336 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956875 2.518777 1.506668 2.483358 17 C 7.216359 4.762587 4.810570 3.914175 4.677895 18 C 6.681229 4.355778 4.268532 3.669723 4.344238 19 C 10.415436 8.933332 8.936720 8.922451 9.254796 20 C 7.408725 5.334208 5.287054 4.936522 5.475394 21 C 8.397913 6.367221 6.524142 6.143339 6.765169 22 C 9.284918 7.447091 7.593982 7.342803 7.879511 23 C 9.286091 7.636777 7.628234 7.536893 7.918301 24 C 8.403410 6.804535 6.607638 6.599924 6.859378 25 C 7.418866 5.607394 5.350661 5.237017 5.548737 26 C 3.205138 2.506589 1.523980 2.531172 3.006430 27 C 3.593361 3.568862 2.536984 3.623737 3.675328 28 C 4.221536 4.698874 3.806982 4.768852 4.683660 29 C 4.521239 5.054501 4.348131 5.121317 5.137265 30 C 4.213683 4.367949 3.843130 4.414485 4.679712 31 C 3.558004 3.090514 2.553822 3.112266 3.643410 32 H 3.132516 4.460998 5.181550 6.618919 7.568537 33 H 1.081515 2.856768 3.538025 4.810385 5.840123 34 H 4.350095 2.645663 1.931015 2.509193 3.071348 35 H 4.876541 2.762280 2.165304 1.092975 2.159884 36 H 8.138803 5.719127 5.868521 4.950107 5.679081 37 H 8.633261 6.514514 6.807212 6.304200 7.042451 38 H 10.123829 8.306804 8.554092 8.274232 8.860573 39 H 8.658379 7.268991 6.956775 7.080158 7.202051 40 H 6.865517 5.126912 4.638732 4.612706 4.771615 41 H 3.907204 3.820871 2.739721 3.875049 3.818976 42 H 5.344879 6.099528 5.431069 6.173096 6.106325 43 H 4.866565 5.044453 4.688200 5.085142 5.396901 44 H 2.735797 1.091203 2.188984 2.810392 4.234235 45 H 3.311975 1.091438 2.178579 2.765558 4.189096 46 H 6.001785 4.198312 2.769943 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024235 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939394 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861016 6.236310 5.758708 10.319298 6.777345 27 C 4.886682 7.252468 6.585221 10.595938 7.417488 28 C 6.136732 8.537703 7.935275 11.943177 8.798839 29 C 6.574813 8.974360 8.560528 12.967544 9.573611 30 C 5.854533 8.179461 7.946963 12.750062 9.092421 31 C 4.506647 6.814101 6.585693 11.490370 7.752082 32 H 6.803337 8.041422 7.145991 9.020278 7.254875 33 H 5.688024 7.593475 7.199367 11.311977 8.078395 34 H 2.488812 4.244440 3.228607 7.126981 3.829411 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818128 2.734842 2.724670 4.588556 2.160833 38 H 6.861862 5.068367 4.649394 2.673600 3.405609 39 H 6.185300 5.879645 4.636447 2.673582 3.405819 40 H 3.776324 4.027466 2.685805 4.597539 2.150717 41 H 4.924844 7.180331 6.336994 9.863342 6.983870 42 H 7.639943 10.041102 9.638632 13.992600 10.647013 43 H 6.488373 8.720227 8.631108 13.624522 9.850645 44 H 3.342824 5.069591 4.941410 9.816852 6.063091 45 H 2.571808 3.923473 3.505997 8.053125 4.429670 46 H 2.756898 4.791129 4.174010 8.553737 5.068485 47 H 2.695049 4.494703 4.395788 9.426851 5.581156 48 H 3.437680 5.711732 5.399116 10.229178 6.520911 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038175 9.086523 9.048278 7.955080 6.740150 27 C 8.738892 9.656890 9.422237 8.215502 7.123175 28 C 10.120803 11.042769 10.790432 9.565341 8.493505 29 C 10.854730 11.875773 11.752158 10.585358 9.433382 30 C 10.305497 11.423940 11.461627 10.390977 9.153342 31 C 8.942567 10.082169 10.175546 9.153868 7.886924 32 H 8.055116 8.510746 8.220131 7.432350 6.915308 33 H 9.090236 10.064961 10.129794 9.235295 8.168601 34 H 5.154741 6.041348 5.872634 4.756433 3.573417 35 H 6.798246 8.069778 8.394586 7.545727 6.169665 36 H 2.924827 4.245389 5.261214 5.280075 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326508 9.129839 8.761520 7.499711 6.508644 42 H 11.934022 12.945463 12.795719 11.609542 10.477799 43 H 11.013562 12.184061 12.307441 11.285911 10.016254 44 H 7.009760 8.170536 8.489849 7.732928 6.498052 45 H 5.365055 6.456352 6.741771 6.029275 4.846793 46 H 6.425266 7.410933 7.280223 6.125180 4.893793 47 H 6.780478 7.934151 8.075865 7.110742 5.798490 48 H 7.825602 8.926439 8.915825 7.805266 6.523450 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532949 5.462912 6.244220 7.014405 7.069446 33 H 3.045264 3.540205 3.908228 3.884745 3.429493 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743045 4.022254 4.969792 5.021808 4.066066 36 H 7.287368 8.326462 9.605257 10.008544 9.167175 37 H 8.326622 9.166141 10.530127 11.147975 10.475022 38 H 10.060486 10.675868 12.061988 12.863606 12.365162 39 H 8.191608 8.269786 9.571474 10.685909 10.631821 40 H 5.930611 6.197824 7.548615 8.540421 8.353458 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969553 4.035289 45 H 3.457257 4.471178 5.688347 6.113846 5.417629 46 H 3.347390 3.694094 4.800133 5.516426 5.289820 47 H 4.007577 4.730944 5.656619 5.990075 5.435391 48 H 2.667835 3.178192 3.938663 4.280918 3.910813 31 32 33 34 35 31 C 0.000000 32 H 6.375660 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967808 4.926338 0.000000 35 H 2.796752 7.125198 4.719866 3.514824 0.000000 36 H 7.805899 8.862636 8.517826 5.285147 5.201970 37 H 9.093509 8.520129 9.255251 5.683795 6.805549 38 H 11.009773 9.279382 10.905245 7.065411 8.938875 39 H 9.467394 7.467639 9.521279 5.037047 8.088452 40 H 7.143339 6.521004 7.581721 2.782620 5.628289 41 H 3.371846 5.124644 4.129498 3.185817 4.516370 42 H 3.388286 7.772711 4.646761 6.937084 6.028557 43 H 2.134559 7.862641 3.941964 6.556737 4.534212 44 H 2.799887 5.165123 2.693950 3.631325 2.579789 45 H 4.099202 4.604729 3.798470 2.526325 3.094634 46 H 4.288385 7.320202 6.177615 2.623593 3.062939 47 H 4.441996 8.546109 6.759276 3.893386 2.514763 48 H 3.111574 7.776582 5.647237 3.725153 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304593 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294497 4.960164 4.302347 0.000000 40 H 4.753797 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866429 10.171796 7.449276 5.535771 42 H 11.070756 12.231059 13.937641 11.671079 9.565510 43 H 9.656060 11.097391 13.092072 11.581002 9.260667 44 H 5.955594 7.009305 8.973168 8.261299 6.070323 45 H 4.829172 5.474968 7.277823 6.600974 4.538301 46 H 5.804333 6.860893 8.438126 6.353320 4.009216 47 H 5.388483 6.968742 8.867402 7.527527 5.133088 48 H 6.710693 8.105399 9.918131 8.070762 5.680640 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966873 4.506959 0.000000 45 H 4.552399 7.169272 6.066823 1.778052 0.000000 46 H 3.522583 6.479412 6.126617 4.755406 4.377778 47 H 4.895916 6.910534 6.020035 4.915173 4.848635 48 H 3.518312 5.183445 4.621818 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906191382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000004 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 -0.000002920 -0.000001215 2 9 -0.000000983 -0.000001320 -0.000000244 3 9 0.000001020 0.000002864 0.000000886 4 8 0.000000429 0.000000830 0.000000245 5 7 -0.000002037 0.000000734 0.000000838 6 7 -0.000001987 0.000001289 0.000001085 7 7 -0.000002964 0.000002197 0.000001756 8 7 0.000000614 -0.000000935 -0.000000528 9 7 0.000001275 0.000001292 0.000000158 10 6 -0.000002587 0.000002247 0.000001584 11 6 -0.000002451 0.000001277 0.000001241 12 6 -0.000001454 -0.000000283 0.000000266 13 6 -0.000000083 -0.000000013 0.000000021 14 6 0.000000518 -0.000001095 -0.000000605 15 6 0.000001836 -0.000000876 -0.000000872 16 6 0.000000424 -0.000001528 -0.000000746 17 6 0.000000177 -0.000002601 -0.000001108 18 6 0.000000476 -0.000001502 -0.000000764 19 6 0.000001346 0.000000644 0.000000175 20 6 0.000000618 -0.000000925 -0.000000533 21 6 0.000000206 -0.000001381 -0.000000700 22 6 0.000000214 -0.000000771 -0.000000379 23 6 0.000000877 0.000000268 -0.000000247 24 6 0.000001408 0.000000722 -0.000000292 25 6 0.000001129 0.000000172 -0.000000272 26 6 -0.000000065 0.000000401 0.000000164 27 6 0.000000475 0.000001458 0.000000454 28 6 0.000000532 0.000001822 0.000000601 29 6 0.000000050 0.000001177 0.000000479 30 6 -0.000000422 0.000000101 0.000000148 31 6 -0.000000439 -0.000000306 0.000000013 32 1 -0.000002794 0.000002909 0.000001973 33 1 -0.000002605 0.000000817 0.000001068 34 1 0.000000497 0.000000550 0.000000083 35 1 0.000000123 -0.000001753 -0.000000752 36 1 0.000000037 -0.000003258 -0.000001348 37 1 -0.000000239 -0.000002242 -0.000000844 38 1 0.000000083 -0.000001255 -0.000000507 39 1 0.000001856 0.000001539 0.000000149 40 1 0.000001525 0.000000547 -0.000000166 41 1 0.000000849 0.000001997 0.000000589 42 1 0.000000118 0.000001487 0.000000578 43 1 -0.000000812 -0.000000460 0.000000038 44 1 -0.000001834 -0.000000904 0.000000161 45 1 -0.000001468 -0.000000569 0.000000170 46 1 0.000002247 -0.000000205 -0.000000705 47 1 0.000002279 -0.000001618 -0.000001304 48 1 0.000001934 -0.000000618 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001240 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 0.000000068 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= 3.68D-11 DEPred=-1.96D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.07614056D-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= 2.02424724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00054 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01949 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.201139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947803 6.665216 2 9 0 -2.011067 10.803308 2.889641 3 9 0 2.350925 9.528687 -0.056997 4 8 0 1.107020 8.410681 4.442767 5 7 0 1.133994 11.171116 5.057324 6 7 0 2.183022 10.901941 5.860148 7 7 0 2.700858 12.556663 4.412167 8 7 0 -0.483141 7.355941 6.490734 9 7 0 3.712758 4.224514 12.038994 10 6 0 3.095355 11.756931 5.438358 11 6 0 1.461303 12.153736 4.199027 12 6 0 -0.086767 10.393073 5.138070 13 6 0 -0.044945 9.172869 4.182942 14 6 0 -1.330279 8.308134 4.366297 15 6 0 -1.303731 7.079556 3.447131 16 6 0 -1.463344 7.861008 5.798923 17 6 0 -2.194677 7.256118 8.036017 18 6 0 -0.876026 7.013144 7.769752 19 6 0 2.938082 4.697857 11.320220 20 6 0 0.107438 6.424288 8.696806 21 6 0 -0.143013 6.371734 10.074293 22 6 0 0.779589 5.803438 10.938325 23 6 0 1.975737 5.285409 10.427491 24 6 0 2.242362 5.339975 9.055144 25 6 0 1.310118 5.907361 8.199180 26 6 0 0.061350 9.664371 2.744317 27 6 0 1.175571 9.352823 1.966132 28 6 0 1.266263 9.841971 0.672080 29 6 0 0.287220 10.640539 0.103498 30 6 0 -0.829281 10.957376 0.870843 31 6 0 -0.919813 10.467452 2.162875 32 1 0 4.075984 11.809865 5.889547 33 1 0 0.773142 12.537939 3.458422 34 1 0 0.973112 7.974670 5.303968 35 1 0 -2.195463 8.928503 4.118926 36 1 0 -2.751179 7.051701 8.938605 37 1 0 -1.057100 6.792234 10.479408 38 1 0 0.584370 5.765890 12.003953 39 1 0 3.171318 4.937212 8.667608 40 1 0 1.505738 5.947098 7.133914 41 1 0 1.965748 8.735891 2.374011 42 1 0 0.400662 11.002023 -0.911382 43 1 0 -1.628443 11.578237 0.483489 44 1 0 -0.935166 11.038156 4.903954 45 1 0 -0.171114 10.053110 6.171776 46 1 0 -0.415889 6.478983 3.655719 47 1 0 -2.191675 6.465496 3.611372 48 1 0 -1.283262 7.386185 2.398957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828571 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660345 4.226030 4.800533 0.000000 5 N 5.455332 3.837388 5.507702 2.828146 0.000000 6 N 5.988061 5.140430 6.076728 3.061556 1.348125 7 N 7.641820 5.253054 5.409669 4.441894 2.188842 8 N 2.555500 5.214093 7.458253 2.799153 4.384673 9 N 9.343794 12.639358 13.277871 9.056298 10.180816 10 C 7.260760 5.786269 5.976469 4.017719 2.082139 11 C 6.583817 3.949114 5.078982 3.767676 1.345119 12 C 4.072394 2.987751 5.803295 2.416289 1.449872 13 C 4.022147 2.862970 4.883021 1.405511 2.479402 14 C 2.842663 2.978234 5.882733 2.440654 3.840161 15 C 3.723330 3.831115 5.624382 2.928294 5.027534 16 C 1.734083 4.173853 7.184818 2.957714 4.272347 17 C 1.716941 6.253115 9.556357 5.014546 5.939687 18 C 2.539519 6.282446 8.831714 4.117573 5.355948 19 C 8.188669 11.525852 12.374277 8.027279 9.185950 20 C 3.984497 7.575424 9.555083 4.800185 6.068939 21 C 4.696624 8.645675 10.900877 6.118332 7.059376 22 C 6.071651 9.877640 11.715106 7.006940 7.970179 23 C 6.755328 10.156820 11.316832 6.807270 8.011790 24 C 6.293537 9.271090 10.029368 5.656171 7.156344 25 C 4.977571 7.949325 9.075337 4.518684 6.132650 26 C 5.240888 2.369222 3.620487 2.355821 2.961562 27 C 6.417434 3.620973 2.346367 2.650670 3.586557 28 C 7.575780 4.072179 1.343947 4.036338 4.584156 29 C 7.801992 3.615413 2.349650 4.947079 5.053606 30 C 6.869145 2.344334 3.607736 4.795160 4.628905 31 C 5.549273 1.353449 4.062861 3.679166 3.618164 32 H 8.066279 6.860378 6.598559 4.739448 3.123443 33 H 6.731407 3.329306 4.889087 4.256133 2.134223 34 H 4.164962 4.768175 5.749199 0.974528 3.209982 35 H 2.834523 2.249452 6.202274 3.358483 4.122523 36 H 2.452790 7.156275 10.634274 6.078247 6.865019 37 H 4.417687 8.637321 11.406956 6.613911 7.305785 38 H 6.771033 10.732314 12.757190 8.027430 8.818969 39 H 7.120633 9.728982 9.893100 5.845990 7.486414 40 H 4.918572 7.346056 8.077829 3.670217 5.633896 41 H 6.582427 4.511668 2.585863 2.263388 3.717836 42 H 8.834450 4.505964 2.589251 5.990067 6.015965 43 H 7.292113 2.556655 4.508676 5.761254 5.358804 44 H 4.094453 2.295685 6.139050 3.359589 2.079093 45 H 3.531370 3.836747 6.740424 2.705674 2.048231 46 H 4.207423 4.672393 5.544387 2.582664 5.136415 47 H 3.481118 4.401150 6.593579 3.918718 5.940852 48 H 4.619306 3.528059 4.881531 3.307597 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481091 6.442500 0.000000 9 N 9.225305 11.340950 7.628538 0.000000 10 C 1.319571 1.359510 5.769042 10.034286 0.000000 11 C 2.201634 1.320710 5.661415 11.375706 2.088905 12 C 2.435628 3.602625 3.348281 10.005512 3.475081 13 C 3.281241 4.363718 2.969704 10.016192 4.256164 14 C 4.615486 5.856805 2.477407 10.048804 5.712247 15 C 5.708828 6.853227 3.164376 10.350679 6.722707 16 C 4.748368 6.427507 1.301726 8.885640 6.007492 17 C 6.098416 8.074300 2.308077 7.753208 7.415497 18 C 5.303498 7.402572 1.381215 6.860017 6.611413 19 C 8.298985 10.466055 6.487997 1.157935 9.189753 20 C 5.692455 7.917700 2.466479 5.385867 6.926920 21 C 6.610010 8.854412 3.731789 4.830898 7.808923 22 C 7.331592 9.585826 4.877071 3.508269 8.429501 23 C 7.242170 9.464728 5.082445 2.596090 8.247763 24 C 6.414592 8.593489 4.250728 3.508515 7.415260 25 C 5.583803 7.777457 2.869312 4.832062 6.710192 26 C 3.967553 4.256064 4.434068 11.371713 4.565288 27 C 4.310230 4.309777 5.216406 11.584448 4.639145 28 C 5.374014 4.838994 6.564868 12.913090 5.452528 29 C 6.066417 5.297339 7.223491 13.976972 6.131288 30 C 5.828397 5.249816 6.683811 13.809025 6.074887 31 C 4.846256 4.746933 5.348135 12.568720 5.339769 32 H 2.099642 2.152053 6.401912 9.771652 1.080743 33 H 3.229945 2.150830 6.134026 12.303683 3.150047 34 H 3.215918 4.977457 1.977855 8.181070 4.339064 35 H 5.108566 6.101106 3.321216 10.943586 6.142774 36 H 6.974782 8.973179 3.350915 7.706353 8.280874 37 H 6.980375 9.174001 4.068994 5.637113 8.203858 38 H 8.165846 10.403333 5.836389 3.487675 9.236052 39 H 6.666074 8.739917 4.893271 3.488172 7.546018 40 H 5.160587 7.247245 2.520745 5.647836 6.257472 41 H 4.110004 4.392353 4.984849 10.808167 4.448924 42 H 7.002889 6.003997 8.298575 14.987223 6.939054 43 H 6.625187 5.927451 7.431453 14.701543 6.848133 44 H 3.264347 3.970943 4.034960 10.905857 4.128842 45 H 2.521821 4.196692 2.733828 9.136807 3.756425 46 H 5.583583 6.872010 2.968313 9.612890 6.585088 47 H 6.623972 7.853691 3.464492 10.531342 7.699991 48 H 6.029552 6.830817 4.169381 11.308700 6.893016 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339852 1.550134 0.000000 14 C 4.754952 2.547338 1.559958 0.000000 15 C 5.827355 3.914035 2.551063 1.534592 0.000000 16 C 5.435139 2.956864 2.518775 1.506668 2.483359 17 C 7.216325 4.762549 4.810558 3.914175 4.677909 18 C 6.681232 4.355755 4.268525 3.669721 4.344237 19 C 10.415488 8.933318 8.936717 8.922446 9.254782 20 C 7.408747 5.334190 5.287049 4.936519 5.475388 21 C 8.397864 6.367153 6.524108 6.143327 6.765173 22 C 9.284889 7.447032 7.593953 7.342793 7.879511 23 C 9.286136 7.636763 7.628230 7.536889 7.918290 24 C 8.403527 6.804567 6.607663 6.599927 6.859354 25 C 7.418981 5.607432 5.350692 5.237022 5.548713 26 C 3.205150 2.506591 1.523981 2.531172 3.006437 27 C 3.593408 3.568867 2.536985 3.623735 3.675329 28 C 4.221570 4.698879 3.806983 4.768849 4.683664 29 C 4.521238 5.054505 4.348133 5.121315 5.137276 30 C 4.213652 4.367950 3.843131 4.414485 4.679728 31 C 3.557975 3.090515 2.553823 3.112267 3.643425 32 H 3.132517 4.460999 5.181534 6.618919 7.568524 33 H 1.081515 2.856766 3.538064 4.810392 5.840161 34 H 4.350151 2.645665 1.931015 2.509191 3.071334 35 H 4.876524 2.762285 2.165304 1.092975 2.159884 36 H 8.138757 5.719085 5.868507 4.950109 5.679099 37 H 8.633147 6.514405 6.807154 6.304182 7.042464 38 H 10.123757 8.306721 8.554049 8.274218 8.860579 39 H 8.658555 7.269056 6.956821 7.080167 7.202019 40 H 6.865703 5.127003 4.638798 4.612720 4.771577 41 H 3.907277 3.820876 2.739721 3.875045 3.818969 42 H 5.344875 6.099531 5.431070 6.173094 6.106336 43 H 4.866513 5.044452 4.688200 5.085142 5.396920 44 H 2.735782 1.091203 2.188983 2.810376 4.234228 45 H 3.311971 1.091438 2.178578 2.765567 4.189097 46 H 6.001821 4.198308 2.769943 2.164907 1.091999 47 H 6.785695 4.710340 3.502144 2.169615 1.092011 48 H 5.788128 4.239778 2.812165 2.173160 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608774 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715930 3.024240 2.501925 3.721202 1.401056 22 C 5.973089 4.402265 3.774164 2.455044 2.421084 23 C 6.315428 5.195690 4.263942 1.438154 2.789777 24 C 5.539932 4.939387 3.765113 2.454976 2.421166 25 C 4.155726 3.758903 2.487246 3.722103 1.400459 26 C 3.861014 6.236300 5.758704 10.319300 6.777344 27 C 4.886684 7.252465 6.585222 10.595948 7.417493 28 C 6.136733 8.537699 7.935276 11.943189 8.798844 29 C 6.574811 8.974351 8.560524 12.967551 9.573612 30 C 5.854529 8.179446 7.946955 12.750062 9.092416 31 C 4.506642 6.814084 6.585683 11.490367 7.752076 32 H 6.803369 8.041463 7.146055 9.020404 7.254963 33 H 5.688014 7.593416 7.199353 11.312017 8.078401 34 H 2.488818 4.244443 3.228611 7.126983 3.829416 35 H 2.120834 4.259164 4.328746 9.803585 5.703634 36 H 3.488710 1.079882 2.209955 6.601542 2.936631 37 H 4.818116 2.734854 2.724670 4.588557 2.160833 38 H 6.861855 5.068373 4.649394 2.673601 3.405609 39 H 6.185307 5.879637 4.636446 2.673582 3.405820 40 H 3.776333 4.027455 2.685804 4.597539 2.150717 41 H 4.924847 7.180332 6.336999 9.863356 6.983879 42 H 7.639941 10.041093 9.638629 13.992609 10.647015 43 H 6.488366 8.720207 8.631096 13.624519 9.850637 44 H 3.342785 5.069517 4.941357 9.816818 6.063046 45 H 2.571806 3.923438 3.505969 8.053093 4.429641 46 H 2.756896 4.791141 4.174005 8.553718 5.068473 47 H 2.695052 4.494728 4.395791 9.426839 5.581153 48 H 3.437682 5.711745 5.399114 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429172 1.399072 0.000000 25 C 2.417288 2.791985 2.407331 1.386969 0.000000 26 C 8.038145 9.086498 9.048279 7.955109 6.740184 27 C 8.738869 9.656873 9.422246 8.215540 7.123215 28 C 10.120781 11.042753 10.790443 9.565381 8.493545 29 C 10.854702 11.875751 11.752164 10.585393 9.433417 30 C 10.305463 11.423911 11.461626 10.391005 9.153371 31 C 8.942531 10.082139 10.175543 9.153893 7.886951 32 H 8.055141 8.510790 8.220250 7.432540 6.915487 33 H 9.090170 10.064915 10.129826 9.235400 8.168703 34 H 5.154720 6.041331 5.872638 4.756463 3.573456 35 H 6.798236 8.069770 8.394584 7.545733 6.169674 36 H 2.924837 4.245394 5.261207 5.280061 4.283736 37 H 1.084662 2.135825 3.386933 3.876085 3.403845 38 H 2.149354 1.084012 2.156848 3.409665 3.875955 39 H 3.875746 3.409820 2.155886 1.084140 2.150507 40 H 3.397724 3.875755 3.392106 2.145307 1.083807 41 H 8.326491 9.129826 8.761534 7.499754 6.508688 42 H 11.933995 12.945441 12.795726 11.609579 10.477836 43 H 11.013523 12.184028 12.307436 11.285935 10.016280 44 H 7.009665 8.170453 8.489813 7.732939 6.498067 45 H 5.364975 6.456279 6.741740 6.029289 4.846818 46 H 6.425267 7.410930 7.280205 6.125147 4.893760 47 H 6.780499 7.934166 8.075854 7.110707 5.798453 48 H 7.825603 8.926435 8.915811 7.805244 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532892 5.462841 6.244125 7.014300 7.069353 33 H 3.045323 3.540317 3.908339 3.884812 3.429505 34 H 3.199721 3.616828 5.002713 5.884063 5.638950 35 H 2.743038 4.022244 4.969780 5.021797 4.066057 36 H 7.287357 8.326458 9.605252 10.008533 9.167157 37 H 8.326568 9.166095 10.530080 11.147921 10.474962 38 H 10.060446 10.675836 12.061955 12.863566 12.365116 39 H 8.191661 8.269849 9.571539 10.685969 10.631872 40 H 5.930677 6.197898 7.548687 8.540487 8.353518 41 H 2.150798 1.082289 2.146919 3.405932 3.873848 42 H 3.907503 3.405941 2.145306 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746701 3.990784 4.917917 4.969578 4.035309 45 H 3.457258 4.471175 5.688346 6.113848 5.417635 46 H 3.347403 3.694105 4.800149 5.516447 5.289843 47 H 4.007581 4.730942 5.656620 5.990082 5.435403 48 H 2.667843 3.178185 3.938663 4.280931 3.910836 31 32 33 34 35 31 C 0.000000 32 H 6.375590 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967840 4.926404 0.000000 35 H 2.796745 7.125194 4.719843 3.514825 0.000000 36 H 7.805881 8.862676 8.517750 5.285149 5.201972 37 H 9.093448 8.520093 9.255115 5.683756 6.805531 38 H 11.009727 9.279384 10.905155 7.065383 8.938862 39 H 9.467442 7.467891 9.521445 5.037095 8.088464 40 H 7.143397 6.521245 7.581895 2.782703 5.628305 41 H 3.371846 5.124588 4.129628 3.185817 4.516360 42 H 3.388286 7.772595 4.646824 6.937085 6.028545 43 H 2.134558 7.862544 3.941936 6.556737 4.534204 44 H 2.799902 5.165129 2.693925 3.631320 2.579778 45 H 4.099209 4.604745 3.798459 2.526313 3.094660 46 H 4.288404 7.320192 6.177676 2.623572 3.062939 47 H 4.442007 8.546105 6.759297 3.893375 2.514762 48 H 3.111597 7.776546 5.647286 3.725134 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304626 0.000000 38 H 4.709093 2.464152 0.000000 39 H 6.294479 4.960165 4.302349 0.000000 40 H 4.753777 4.298223 4.959742 2.479162 0.000000 41 H 8.257105 8.866389 10.171770 7.449343 5.535851 42 H 11.070745 12.231005 13.937602 11.671140 9.565576 43 H 9.656037 11.097326 13.092021 11.581050 9.260722 44 H 5.955513 7.009166 8.973058 8.261345 6.070387 45 H 4.829134 5.474849 7.277727 6.601018 4.538378 46 H 5.804348 6.860904 8.438129 6.353278 4.009163 47 H 5.388515 6.968783 8.867430 7.527474 5.133021 48 H 6.710711 8.105406 9.918133 8.070733 5.680608 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485124 5.966899 4.506976 0.000000 45 H 4.552391 7.169274 6.066830 1.778051 0.000000 46 H 3.522585 6.479434 6.126641 4.755397 4.377766 47 H 4.895908 6.910542 6.020050 4.915160 4.848640 48 H 3.518294 5.183458 4.621847 4.442192 4.752212 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905857474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000038 0.000013 -0.000018 Rot= 1.000000 -0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1330 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2071 702. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002864 -0.000001254 2 9 -0.000000902 -0.000001378 -0.000000300 3 9 0.000001142 0.000002835 0.000000844 4 8 0.000000105 0.000000852 -0.000000068 5 7 -0.000001255 0.000000599 0.000000613 6 7 -0.000002332 0.000001489 0.000001062 7 7 -0.000002654 0.000002168 0.000001405 8 7 0.000000345 -0.000000820 -0.000000469 9 7 0.000001267 0.000001278 0.000000111 10 6 -0.000002967 0.000002097 0.000001965 11 6 -0.000002551 0.000001439 0.000001435 12 6 -0.000001968 -0.000000420 0.000000498 13 6 0.000000119 0.000000405 -0.000000474 14 6 0.000000012 -0.000001782 -0.000000714 15 6 0.000002315 -0.000000605 -0.000000795 16 6 0.000000975 -0.000001442 -0.000000938 17 6 0.000000312 -0.000002683 -0.000001250 18 6 0.000000485 -0.000001532 -0.000000465 19 6 0.000001203 0.000000690 0.000000157 20 6 0.000000917 -0.000001019 -0.000000733 21 6 0.000000297 -0.000001419 -0.000000863 22 6 0.000000807 -0.000001126 -0.000000490 23 6 0.000000765 0.000000374 -0.000000494 24 6 0.000001650 0.000000566 0.000000595 25 6 0.000000495 0.000000499 -0.000000114 26 6 -0.000000137 0.000000260 0.000000642 27 6 0.000000513 0.000001621 0.000000306 28 6 0.000000419 0.000001796 0.000000908 29 6 0.000000094 0.000001047 0.000000470 30 6 -0.000000504 0.000000110 0.000000022 31 6 -0.000000511 -0.000000263 0.000000455 32 1 -0.000002829 0.000002980 0.000001906 33 1 -0.000002677 0.000000593 0.000000939 34 1 0.000000573 0.000000529 0.000000248 35 1 0.000000109 -0.000001644 -0.000000766 36 1 -0.000000022 -0.000003219 -0.000001411 37 1 -0.000000330 -0.000002280 -0.000000916 38 1 0.000000122 -0.000001292 -0.000000635 39 1 0.000001673 0.000001630 0.000000192 40 1 0.000001472 0.000000610 -0.000000242 41 1 0.000000949 0.000001983 0.000000521 42 1 0.000000063 0.000001501 0.000000565 43 1 -0.000000733 -0.000000491 -0.000000034 44 1 -0.000001694 -0.000000709 -0.000000024 45 1 -0.000001305 -0.000000569 0.000000220 46 1 0.000002133 -0.000000233 -0.000000725 47 1 0.000002110 -0.000001662 -0.000001247 48 1 0.000001889 -0.000000499 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000137 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= 4.77D-11 DEPred=-5.20D-11 R=-9.18D-01 Trust test=-9.18D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.49251056D-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: 0.43783 0.56217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11165 -0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93814 -0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 -0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 -0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 -0.00000 0.00000 2.08658 A61 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 -0.00000 0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 -0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.03075 D79 -0.01132 -0.00000 0.00000 0.00000 0.00000 -0.01132 D80 3.11198 0.00000 0.00000 0.00000 0.00000 3.11199 D81 -3.13256 0.00000 0.00000 -0.00000 -0.00000 -3.13256 D82 0.00115 0.00000 0.00000 -0.00000 0.00000 0.00115 D83 0.00790 -0.00000 -0.00000 -0.00000 -0.00000 0.00790 D84 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D85 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 0.00000 0.00000 -0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 -0.00000 -0.00000 -0.00000 -3.11656 D88 0.01583 -0.00000 -0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 0.00000 0.00000 -0.00000 0.00000 3.13868 D90 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D91 0.00625 0.00000 -0.00000 -0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 -0.00000 -0.00000 -0.00000 -3.13151 D93 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D94 0.00308 -0.00000 -0.00000 0.00000 0.00000 0.00308 D95 -0.00428 -0.00000 -0.00000 0.00000 0.00000 -0.00428 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 -0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01949 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.046702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.947796 6.665218 2 9 0 -2.011075 10.803309 2.889634 3 9 0 2.350917 9.528676 -0.057001 4 8 0 1.107010 8.410684 4.442764 5 7 0 1.134007 11.171107 5.057323 6 7 0 2.183009 10.901937 5.860181 7 7 0 2.700904 12.556620 4.412176 8 7 0 -0.483142 7.355955 6.490739 9 7 0 3.712773 4.224529 12.038989 10 6 0 3.095364 11.756907 5.438396 11 6 0 1.461349 12.153704 4.199013 12 6 0 -0.086768 10.393084 5.138061 13 6 0 -0.044953 9.172875 4.182939 14 6 0 -1.330289 8.308144 4.366301 15 6 0 -1.303751 7.079568 3.447134 16 6 0 -1.463347 7.861017 5.798928 17 6 0 -2.194680 7.256110 8.036017 18 6 0 -0.876027 7.013149 7.769754 19 6 0 2.938094 4.697869 11.320216 20 6 0 0.107441 6.424295 8.696807 21 6 0 -0.143031 6.371691 10.074289 22 6 0 0.779574 5.803396 10.938319 23 6 0 1.975746 5.285419 10.427489 24 6 0 2.242392 5.340035 9.055149 25 6 0 1.310144 5.907419 8.199186 26 6 0 0.061342 9.664370 2.744313 27 6 0 1.175563 9.352820 1.966129 28 6 0 1.266254 9.841963 0.672076 29 6 0 0.287211 10.640529 0.103490 30 6 0 -0.829290 10.957369 0.870835 31 6 0 -0.919821 10.467450 2.162869 32 1 0 4.075982 11.809839 5.889609 33 1 0 0.773212 12.537896 3.458379 34 1 0 0.973105 7.974681 5.303970 35 1 0 -2.195473 8.928517 4.118936 36 1 0 -2.751184 7.051687 8.938602 37 1 0 -1.057138 6.792148 10.479401 38 1 0 0.584339 5.765809 12.003942 39 1 0 3.171366 4.937312 8.667615 40 1 0 1.505780 5.947194 7.133924 41 1 0 1.965740 8.735889 2.374009 42 1 0 0.400652 11.002008 -0.911392 43 1 0 -1.628451 11.578229 0.483478 44 1 0 -0.935155 11.038179 4.903933 45 1 0 -0.171128 10.053128 6.171768 46 1 0 -0.415911 6.478990 3.655716 47 1 0 -2.191697 6.465511 3.611378 48 1 0 -1.283286 7.386199 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660345 4.226029 4.800530 0.000000 5 N 5.455346 3.837407 5.507700 2.828135 0.000000 6 N 5.988054 5.140449 6.076765 3.061566 1.348124 7 N 7.641835 5.253093 5.409665 4.441872 2.188842 8 N 2.555499 5.214094 7.458250 2.799149 4.384659 9 N 9.343796 12.639363 13.277862 9.056299 10.180798 10 C 7.260757 5.786300 5.976504 4.017717 2.082139 11 C 6.583843 3.949148 5.078952 3.767648 1.345119 12 C 4.072412 2.987752 5.803290 2.416289 1.449873 13 C 4.022153 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882735 2.440653 3.840160 15 C 3.723319 3.831104 5.624383 2.928296 5.027531 16 C 1.734084 4.173857 7.184817 2.957710 4.272344 17 C 1.716941 6.253126 9.556356 5.014546 5.939695 18 C 2.539520 6.282453 8.831712 4.117573 5.355944 19 C 8.188671 11.525857 12.374269 8.027279 9.185933 20 C 3.984497 7.575429 9.555079 4.800184 6.068930 21 C 4.696624 8.645697 10.900888 6.118347 7.059403 22 C 6.071651 9.877660 11.715113 7.006953 7.970197 23 C 6.755329 10.156826 11.316824 6.807270 8.011774 24 C 6.293539 9.271080 10.029345 5.656154 7.156293 25 C 4.977573 7.949313 9.075315 4.518662 6.132596 26 C 5.240894 2.369222 3.620487 2.355820 2.961568 27 C 6.417437 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584159 29 C 7.801997 3.615414 2.349650 4.947077 5.053616 30 C 6.869153 2.344334 3.607736 4.795158 4.628921 31 C 5.549281 1.353449 4.062862 3.679165 3.618178 32 H 8.066268 6.860409 6.598615 4.739453 3.123442 33 H 6.731446 3.329343 4.889014 4.256091 2.134223 34 H 4.164961 4.768174 5.749198 0.974528 3.209964 35 H 2.834521 2.249451 6.202282 3.358482 4.122526 36 H 2.452788 7.156287 10.634274 6.078248 6.865032 37 H 4.417686 8.637359 11.406980 6.613939 7.305842 38 H 6.771033 10.732343 12.757206 8.027451 8.819008 39 H 7.120636 9.728960 9.893062 5.845960 7.486336 40 H 4.918576 7.346028 8.077789 3.670170 5.633805 41 H 6.582428 4.511668 2.585862 2.263387 3.717827 42 H 8.834455 4.505964 2.589252 5.990065 6.015976 43 H 7.292123 2.556656 4.508675 5.761253 5.358824 44 H 4.094494 2.295684 6.139033 3.359589 2.079094 45 H 3.531380 3.836741 6.740425 2.705682 2.048229 46 H 4.207413 4.672384 5.544384 2.582668 5.136411 47 H 3.481101 4.401139 6.593582 3.918719 5.940850 48 H 4.619295 3.528041 4.881536 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442475 0.000000 9 N 9.225271 11.340896 7.628540 0.000000 10 C 1.319571 1.359510 5.769013 10.034229 0.000000 11 C 2.201634 1.320710 5.661399 11.375674 2.088905 12 C 2.435627 3.602626 3.348283 10.005519 3.475080 13 C 3.281251 4.363716 2.969704 10.016195 4.256171 14 C 4.615486 5.856806 2.477409 10.048808 5.712247 15 C 5.708835 6.853223 3.164383 10.350688 6.722711 16 C 4.748353 6.427500 1.301726 8.885642 6.007478 17 C 6.098400 8.074304 2.308077 7.753211 7.415483 18 C 5.303475 7.402557 1.381215 6.860018 6.611386 19 C 8.298951 10.466004 6.487999 1.157935 9.189699 20 C 5.692426 7.917672 2.466479 5.385868 6.926882 21 C 6.610015 8.854425 3.731793 4.830899 7.808922 22 C 7.331591 9.585827 4.877075 3.508269 8.429491 23 C 7.242136 9.464683 5.082446 2.596090 8.247712 24 C 6.414523 8.593401 4.250726 3.508515 7.415168 25 C 5.583731 7.777374 2.869307 4.832063 6.710104 26 C 3.967579 4.256074 4.434067 11.371713 4.565314 27 C 4.310262 4.309774 5.216404 11.584443 4.639172 28 C 5.374051 4.839002 6.564866 12.913085 5.452565 29 C 6.066454 5.297367 7.223490 13.976969 6.131333 30 C 5.828430 5.249854 6.683811 13.809025 6.074931 31 C 4.846283 4.746964 5.348135 12.568722 5.339803 32 H 2.099642 2.152052 6.401878 9.771578 1.080743 33 H 3.229944 2.150831 6.134015 12.303656 3.150048 34 H 3.215909 4.977425 1.977852 8.181070 4.339043 35 H 5.108564 6.101117 3.321216 10.943588 6.142778 36 H 6.974767 8.973187 3.350915 7.706358 8.280862 37 H 6.980409 9.174053 4.069002 5.637113 8.203892 38 H 8.165866 10.403359 5.836394 3.487674 9.236065 39 H 6.665979 8.739791 4.893266 3.488173 7.545893 40 H 5.160479 7.247121 2.520736 5.647836 6.257345 41 H 4.110032 4.392332 4.984847 10.808161 4.448940 42 H 7.002928 6.004028 8.298574 14.987219 6.939103 43 H 6.625220 5.927498 7.431454 14.701545 6.848181 44 H 3.264341 3.970946 4.034977 10.905874 4.128839 45 H 2.521810 4.196690 2.733832 9.136824 3.756417 46 H 5.583593 6.871998 2.968323 9.612902 6.585090 47 H 6.623975 7.853689 3.464501 10.531353 7.699992 48 H 6.029565 6.830817 4.169387 11.308710 6.893028 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339843 1.550134 0.000000 14 C 4.754952 2.547339 1.559958 0.000000 15 C 5.827346 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956870 2.518776 1.506668 2.483359 17 C 7.216341 4.762568 4.810563 3.914175 4.677903 18 C 6.681229 4.355767 4.268529 3.669722 4.344239 19 C 10.415459 8.933326 8.936720 8.922450 9.254791 20 C 7.408735 5.334199 5.287052 4.936521 5.475392 21 C 8.397891 6.367191 6.524128 6.143334 6.765171 22 C 9.284905 7.447065 7.593970 7.342799 7.879512 23 C 9.286111 7.636770 7.628233 7.536892 7.918297 24 C 8.403462 6.804548 6.607650 6.599925 6.859369 25 C 7.418917 5.607410 5.350675 5.237020 5.548728 26 C 3.205145 2.506589 1.523980 2.531172 3.006433 27 C 3.593383 3.568863 2.536984 3.623737 3.675329 28 C 4.221552 4.698875 3.806982 4.768851 4.683663 29 C 4.521240 5.054502 4.348131 5.121316 5.137271 30 C 4.213670 4.367949 3.843130 4.414485 4.679720 31 C 3.557993 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181545 6.618920 7.568532 33 H 1.081515 2.856766 3.538043 4.810389 5.840141 34 H 4.350120 2.645663 1.931016 2.509192 3.071342 35 H 4.876535 2.762283 2.165304 1.092975 2.159884 36 H 8.138779 5.719105 5.868514 4.950108 5.679090 37 H 8.633211 6.514466 6.807188 6.304193 7.042458 38 H 10.123797 8.306768 8.554074 8.274227 8.860576 39 H 8.658456 7.269019 6.956796 7.080162 7.202038 40 H 6.865599 5.126951 4.638761 4.612712 4.771600 41 H 3.907238 3.820872 2.739721 3.875048 3.818974 42 H 5.344878 6.099528 5.431068 6.173095 6.106331 43 H 4.866543 5.044452 4.688199 5.085143 5.396910 44 H 2.735789 1.091203 2.188984 2.810386 4.234233 45 H 3.311973 1.091438 2.178579 2.765563 4.189096 46 H 6.001805 4.198311 2.769944 2.164907 1.091999 47 H 6.785690 4.710341 3.502143 2.169614 1.092012 48 H 5.788118 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973092 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155723 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758706 10.319300 6.777345 27 C 4.886683 7.252467 6.585222 10.595944 7.417491 28 C 6.136733 8.537701 7.935276 11.943184 8.798842 29 C 6.574812 8.974355 8.560526 12.967549 9.573612 30 C 5.854531 8.179453 7.946959 12.750063 9.092419 31 C 4.506644 6.814092 6.585688 11.490369 7.752079 32 H 6.803351 8.041438 7.146018 9.020333 7.254914 33 H 5.688019 7.593446 7.199359 11.311994 8.078397 34 H 2.488815 4.244442 3.228610 7.126983 3.829415 35 H 2.120834 4.259163 4.328746 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818123 2.734847 2.724670 4.588557 2.160833 38 H 6.861859 5.068370 4.649395 2.673600 3.405609 39 H 6.185303 5.879642 4.636446 2.673582 3.405819 40 H 3.776328 4.027461 2.685804 4.597540 2.150717 41 H 4.924846 7.180332 6.336997 9.863351 6.983876 42 H 7.639942 10.041097 9.638631 13.992606 10.647015 43 H 6.488370 8.720217 8.631102 13.624522 9.850642 44 H 3.342807 5.069556 4.941386 9.816836 6.063071 45 H 2.571807 3.923455 3.505983 8.053110 4.429656 46 H 2.756897 4.791135 4.174008 8.553730 5.068480 47 H 2.695052 4.494717 4.395792 9.426850 5.581158 48 H 3.437681 5.711739 5.399115 10.229172 6.520908 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038162 9.086513 9.048279 7.955094 6.740166 27 C 8.738883 9.656884 9.422243 8.215520 7.123195 28 C 10.120795 11.042764 10.790439 9.565360 8.493524 29 C 10.854718 11.875764 11.752161 10.585375 9.433398 30 C 10.305482 11.423927 11.461627 10.390990 9.153355 31 C 8.942551 10.082156 10.175545 9.153880 7.886936 32 H 8.055127 8.510765 8.220183 7.432433 6.915387 33 H 9.090206 10.064940 10.129808 9.235341 8.168646 34 H 5.154733 6.041342 5.872637 4.756447 3.573436 35 H 6.798242 8.069774 8.394586 7.545730 6.169669 36 H 2.924831 4.245391 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326503 9.129835 8.761528 7.499732 6.508666 42 H 11.934011 12.945454 12.795723 11.609560 10.477817 43 H 11.013545 12.184046 12.307439 11.285922 10.016266 44 H 7.009718 8.170499 8.489833 7.732933 6.498058 45 H 5.365020 6.456319 6.741757 6.029280 4.846803 46 H 6.425266 7.410932 7.280215 6.125166 4.893779 47 H 6.780490 7.934161 8.075863 7.110730 5.798477 48 H 7.825603 8.926437 8.915819 7.805257 6.523441 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532925 5.462881 6.244178 7.014359 7.069405 33 H 3.045292 3.540256 3.908278 3.884776 3.429500 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743042 4.022250 4.969787 5.021803 4.066062 36 H 7.287362 8.326460 9.605255 10.008538 9.167165 37 H 8.326599 9.166122 10.530107 11.147952 10.474995 38 H 10.060469 10.675855 12.061975 12.863589 12.365142 39 H 8.191632 8.269816 9.571504 10.685937 10.631844 40 H 5.930641 6.197858 7.548648 8.540451 8.353485 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746691 3.990771 4.917901 4.969562 4.035296 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347399 3.694103 4.800144 5.516439 5.289833 47 H 4.007578 4.730944 5.656620 5.990078 5.435395 48 H 2.667837 3.178188 3.938663 4.280924 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375629 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967822 4.926368 0.000000 35 H 2.796749 7.125198 4.719857 3.514825 0.000000 36 H 7.805889 8.862650 8.517788 5.285149 5.201970 37 H 9.093482 8.520114 9.255190 5.683780 6.805541 38 H 11.009753 9.279383 10.905204 7.065400 8.938870 39 H 9.467416 7.467749 9.521352 5.037069 8.088457 40 H 7.143365 6.521110 7.581797 2.782657 5.628296 41 H 3.371846 5.124620 4.129557 3.185817 4.516366 42 H 3.388286 7.772660 4.646789 6.937084 6.028551 43 H 2.134558 7.862598 3.941953 6.556737 4.534209 44 H 2.799893 5.165124 2.693937 3.631323 2.579786 45 H 4.099205 4.604736 3.798464 2.526319 3.094647 46 H 4.288396 7.320200 6.177646 2.623585 3.062939 47 H 4.442000 8.546108 6.759286 3.893383 2.514761 48 H 3.111584 7.776565 5.647259 3.725143 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257105 8.866414 10.171787 7.449308 5.535809 42 H 11.070750 12.231036 13.937624 11.671108 9.565541 43 H 9.656047 11.097362 13.092050 11.581024 9.260692 44 H 5.955555 7.009244 8.973120 8.261319 6.070351 45 H 4.829152 5.474916 7.277781 6.600991 4.538333 46 H 5.804340 6.860897 8.438127 6.353302 4.009194 47 H 5.388501 6.968763 8.867417 7.527507 5.133062 48 H 6.710703 8.105402 9.918132 8.070749 5.680625 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966882 4.506965 0.000000 45 H 4.552394 7.169272 6.066826 1.778052 0.000000 46 H 3.522588 6.479425 6.126630 4.755404 4.377773 47 H 4.895914 6.910537 6.020040 4.915168 4.848638 48 H 3.518303 5.183451 4.621832 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906456210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000022 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2769 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2071 702. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000002903 -0.000001246 2 9 -0.000000964 -0.000001337 -0.000000264 3 9 0.000001012 0.000002865 0.000000917 4 8 0.000000400 0.000000862 0.000000207 5 7 -0.000002077 0.000000924 0.000000575 6 7 -0.000001775 0.000001145 0.000001379 7 7 -0.000003319 0.000002042 0.000001667 8 7 0.000000638 -0.000000983 -0.000000456 9 7 0.000001314 0.000001203 0.000000188 10 6 -0.000002635 0.000002317 0.000001605 11 6 -0.000002156 0.000001489 0.000001094 12 6 -0.000001608 -0.000000433 0.000000322 13 6 -0.000000004 -0.000000065 0.000000055 14 6 0.000000473 -0.000001201 -0.000000590 15 6 0.000001895 -0.000000852 -0.000000871 16 6 0.000000328 -0.000001414 -0.000000837 17 6 0.000000308 -0.000002617 -0.000001201 18 6 0.000000388 -0.000001522 -0.000000557 19 6 0.000001089 0.000000845 -0.000000050 20 6 0.000000630 -0.000000889 -0.000000598 21 6 0.000000243 -0.000001386 -0.000000697 22 6 0.000000463 -0.000000866 -0.000000457 23 6 0.000000943 0.000000217 -0.000000207 24 6 0.000001386 0.000000666 -0.000000019 25 6 0.000001126 0.000000173 -0.000000205 26 6 -0.000000048 0.000000393 0.000000250 27 6 0.000000599 0.000001454 0.000000383 28 6 0.000000519 0.000001837 0.000000589 29 6 0.000000046 0.000001146 0.000000499 30 6 -0.000000424 0.000000070 0.000000141 31 6 -0.000000593 -0.000000163 -0.000000038 32 1 -0.000002804 0.000002894 0.000001984 33 1 -0.000002553 0.000000717 0.000001158 34 1 0.000000491 0.000000557 0.000000100 35 1 0.000000110 -0.000001718 -0.000000752 36 1 0.000000029 -0.000003257 -0.000001360 37 1 -0.000000246 -0.000002208 -0.000000855 38 1 0.000000088 -0.000001224 -0.000000550 39 1 0.000001776 0.000001535 0.000000140 40 1 0.000001499 0.000000533 -0.000000206 41 1 0.000000854 0.000002007 0.000000593 42 1 0.000000106 0.000001480 0.000000585 43 1 -0.000000792 -0.000000485 0.000000035 44 1 -0.000001837 -0.000000852 0.000000106 45 1 -0.000001444 -0.000000567 0.000000219 46 1 0.000002240 -0.000000204 -0.000000707 47 1 0.000002254 -0.000001624 -0.000001288 48 1 0.000001924 -0.000000598 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000082 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= -6.78D-11 DEPred=-6.05D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.47510721D-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: 0.47715 0.52285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.714561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947815 6.665225 2 9 0 -2.011077 10.803299 2.889626 3 9 0 2.350931 9.528680 -0.056992 4 8 0 1.107016 8.410695 4.442772 5 7 0 1.133993 11.171124 5.057320 6 7 0 2.183003 10.901961 5.860170 7 7 0 2.700874 12.556653 4.412167 8 7 0 -0.483138 7.355951 6.490740 9 7 0 3.712759 4.224485 12.038981 10 6 0 3.095348 11.756940 5.438383 11 6 0 1.461322 12.153726 4.199010 12 6 0 -0.086774 10.393090 5.138060 13 6 0 -0.044950 9.172878 4.182942 14 6 0 -1.330282 8.308141 4.366303 15 6 0 -1.303734 7.079562 3.447140 16 6 0 -1.463341 7.861019 5.798931 17 6 0 -2.194673 7.256127 8.036025 18 6 0 -0.876022 7.013153 7.769758 19 6 0 2.938083 4.697835 11.320210 20 6 0 0.107442 6.424291 8.696809 21 6 0 -0.143015 6.371716 10.074294 22 6 0 0.779588 5.803412 10.938322 23 6 0 1.975740 5.285396 10.427486 24 6 0 2.242371 5.339983 9.055142 25 6 0 1.310126 5.907377 8.199181 26 6 0 0.061347 9.664371 2.744314 27 6 0 1.175572 9.352824 1.966135 28 6 0 1.266264 9.841963 0.672080 29 6 0 0.287219 10.640522 0.103489 30 6 0 -0.829287 10.957359 0.870829 31 6 0 -0.919819 10.467444 2.162865 32 1 0 4.075967 11.809880 5.889590 33 1 0 0.773178 12.537914 3.458382 34 1 0 0.973110 7.974688 5.303976 35 1 0 -2.195468 8.928509 4.118933 36 1 0 -2.751175 7.051710 8.938612 37 1 0 -1.057106 6.792203 10.479411 38 1 0 0.584364 5.765846 12.003948 39 1 0 3.171329 4.937231 8.667603 40 1 0 1.505750 5.947130 7.133916 41 1 0 1.965751 8.735899 2.374020 42 1 0 0.400661 11.001999 -0.911393 43 1 0 -1.628450 11.578212 0.483468 44 1 0 -0.935167 11.038176 4.903931 45 1 0 -0.171131 10.053135 6.171769 46 1 0 -0.415891 6.478990 3.655728 47 1 0 -2.191677 6.465502 3.611384 48 1 0 -1.283268 7.386190 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660341 4.226029 4.800530 0.000000 5 N 5.455330 3.837403 5.507698 2.828138 0.000000 6 N 5.988045 5.140445 6.076751 3.061564 1.348124 7 N 7.641818 5.253081 5.409663 4.441879 2.188842 8 N 2.555499 5.214099 7.458250 2.799152 4.384672 9 N 9.343795 12.639374 13.277862 9.056304 10.180836 10 C 7.260746 5.786292 5.976490 4.017719 2.082139 11 C 6.583824 3.949139 5.078959 3.767656 1.345119 12 C 4.072396 2.987754 5.803290 2.416289 1.449872 13 C 4.022146 2.862970 4.883020 1.405511 2.479401 14 C 2.842661 2.978232 5.882735 2.440653 3.840160 15 C 3.723329 3.831106 5.624384 2.928295 5.027531 16 C 1.734084 4.173857 7.184817 2.957710 4.272345 17 C 1.716941 6.253124 9.556355 5.014543 5.939688 18 C 2.539520 6.282455 8.831711 4.117573 5.355950 19 C 8.188670 11.525868 12.374269 8.027284 9.185968 20 C 3.984497 7.575435 9.555077 4.800186 6.068947 21 C 4.696626 8.645695 10.900878 6.118338 7.059398 22 C 6.071652 9.877661 11.715104 7.006947 7.970202 23 C 6.755329 10.156835 11.316824 6.807274 8.011805 24 C 6.293537 9.271096 10.029354 5.656170 7.156345 25 C 4.977571 7.949328 9.075324 4.518679 6.132646 26 C 5.240889 2.369222 3.620487 2.355820 2.961566 27 C 6.417435 3.620973 2.346366 2.650667 3.586554 28 C 7.575781 4.072179 1.343947 4.036335 4.584156 29 C 7.801994 3.615414 2.349650 4.947077 5.053613 30 C 6.869149 2.344334 3.607736 4.795158 4.628916 31 C 5.549276 1.353449 4.062862 3.679165 3.618174 32 H 8.066259 6.860401 6.598595 4.739453 3.123442 33 H 6.731423 3.329331 4.889033 4.256103 2.134223 34 H 4.164957 4.768176 5.749196 0.974528 3.209973 35 H 2.834520 2.249452 6.202281 3.358482 4.122524 36 H 2.452789 7.156284 10.634273 6.078245 6.865022 37 H 4.417689 8.637348 11.406962 6.613921 7.305815 38 H 6.771035 10.732340 12.757192 8.027439 8.819000 39 H 7.120633 9.728983 9.893079 5.845985 7.486408 40 H 4.918572 7.346050 8.077809 3.670204 5.633877 41 H 6.582426 4.511669 2.585862 2.263386 3.717827 42 H 8.834453 4.505964 2.589251 5.990065 6.015972 43 H 7.292118 2.556656 4.508675 5.761253 5.358819 44 H 4.094470 2.295686 6.139037 3.359589 2.079093 45 H 3.531364 3.836745 6.740423 2.705680 2.048230 46 H 4.207423 4.672385 5.544384 2.582667 5.136411 47 H 3.481117 4.401141 6.593583 3.918719 5.940850 48 H 4.619304 3.528043 4.881536 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481084 6.442491 0.000000 9 N 9.225320 11.340953 7.628539 0.000000 10 C 1.319571 1.359510 5.769032 10.034290 0.000000 11 C 2.201634 1.320710 5.661413 11.375718 2.088905 12 C 2.435628 3.602625 3.348291 10.005540 3.475080 13 C 3.281249 4.363716 2.969708 10.016202 4.256169 14 C 4.615486 5.856805 2.477408 10.048806 5.712247 15 C 5.708834 6.853224 3.164375 10.350671 6.722711 16 C 4.748358 6.427502 1.301726 8.885641 6.007482 17 C 6.098401 8.074298 2.308077 7.753210 7.415483 18 C 5.303488 7.402567 1.381215 6.860018 6.611400 19 C 8.298997 10.466057 6.487998 1.157935 9.189755 20 C 5.692451 7.917696 2.466479 5.385867 6.926909 21 C 6.610017 8.854425 3.731791 4.830899 7.808925 22 C 7.331603 9.585839 4.877073 3.508269 8.429507 23 C 7.242177 9.464727 5.082445 2.596090 8.247761 24 C 6.414589 8.593472 4.250727 3.508515 7.415245 25 C 5.583793 7.777436 2.869309 4.832063 6.710172 26 C 3.967570 4.256070 4.434069 11.371719 4.565306 27 C 4.310250 4.309772 5.216404 11.584447 4.639162 28 C 5.374038 4.838997 6.564866 12.913087 5.452552 29 C 6.066442 5.297357 7.223491 13.976974 6.131318 30 C 5.828420 5.249843 6.683813 13.809032 6.074918 31 C 4.846275 4.746954 5.348138 12.568730 5.339793 32 H 2.099642 2.152052 6.401898 9.771650 1.080743 33 H 3.229944 2.150830 6.134025 12.303696 3.150047 34 H 3.215917 4.977439 1.977853 8.181075 4.339055 35 H 5.108564 6.101112 3.321216 10.943589 6.142776 36 H 6.974765 8.973179 3.350915 7.706356 8.280859 37 H 6.980386 9.174025 4.068998 5.637113 8.203868 38 H 8.165863 10.403356 5.836391 3.487675 9.236065 39 H 6.666068 8.739888 4.893268 3.488172 7.545997 40 H 5.160566 7.247208 2.520740 5.647836 6.257439 41 H 4.110020 4.392335 4.984847 10.808162 4.448932 42 H 7.002916 6.004017 8.298575 14.987224 6.939087 43 H 6.625211 5.927484 7.431457 14.701554 6.848167 44 H 3.264343 3.970944 4.034981 10.905894 4.128839 45 H 2.521814 4.196690 2.733842 9.136845 3.756420 46 H 5.583591 6.872002 2.968313 9.612881 6.585091 47 H 6.623974 7.853689 3.464491 10.531329 7.699992 48 H 6.029562 6.830816 4.169381 11.308693 6.893025 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339845 1.550134 0.000000 14 C 4.754951 2.547338 1.559958 0.000000 15 C 5.827348 3.914035 2.551062 1.534592 0.000000 16 C 5.435139 2.956868 2.518775 1.506668 2.483359 17 C 7.216332 4.762559 4.810560 3.914175 4.677906 18 C 6.681235 4.355768 4.268529 3.669722 4.344235 19 C 10.415499 8.933345 8.936727 8.922448 9.254776 20 C 7.408752 5.334208 5.287055 4.936520 5.475384 21 C 8.397887 6.367183 6.524121 6.143331 6.765167 22 C 9.284911 7.447064 7.593966 7.342796 7.879505 23 C 9.286145 7.636787 7.628239 7.536890 7.918283 24 C 8.403519 6.804581 6.607666 6.599926 6.859349 25 C 7.418969 5.607442 5.350692 5.237020 5.548710 26 C 3.205146 2.506590 1.523980 2.531172 3.006434 27 C 3.593388 3.568863 2.536984 3.623737 3.675330 28 C 4.221555 4.698876 3.806982 4.768851 4.683664 29 C 4.521238 5.054503 4.348132 5.121316 5.137272 30 C 4.213665 4.367950 3.843130 4.414486 4.679720 31 C 3.557987 3.090515 2.553823 3.112267 3.643418 32 H 3.132516 4.460999 5.181542 6.618920 7.568530 33 H 1.081515 2.856766 3.538049 4.810389 5.840145 34 H 4.350133 2.645666 1.931016 2.509190 3.071337 35 H 4.876530 2.762283 2.165304 1.092975 2.159884 36 H 8.138766 5.719094 5.868509 4.950108 5.679096 37 H 8.633182 6.514441 6.807172 6.304188 7.042459 38 H 10.123790 8.306758 8.554066 8.274223 8.860572 39 H 8.658536 7.269065 6.956820 7.080164 7.202014 40 H 6.865674 5.127000 4.638790 4.612715 4.771575 41 H 3.907247 3.820871 2.739720 3.875048 3.818975 42 H 5.344876 6.099529 5.431069 6.173095 6.106331 43 H 4.866535 5.044454 4.688200 5.085143 5.396911 44 H 2.735786 1.091203 2.188983 2.810382 4.234230 45 H 3.311972 1.091439 2.178579 2.765564 4.189096 46 H 6.001809 4.198310 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092012 48 H 5.788120 4.239774 2.812163 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155724 3.758905 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319306 6.777347 27 C 4.886683 7.252465 6.585221 10.595947 7.417492 28 C 6.136732 8.537699 7.935275 11.943186 8.798842 29 C 6.574812 8.974354 8.560526 12.967553 9.573613 30 C 5.854531 8.179451 7.946959 12.750069 9.092421 31 C 4.506644 6.814089 6.585689 11.490377 7.752082 32 H 6.803356 8.041441 7.146035 9.020399 7.254946 33 H 5.688017 7.593433 7.199362 11.312029 8.078410 34 H 2.488814 4.244440 3.228610 7.126988 3.829416 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818120 2.734853 2.724670 4.588557 2.160833 38 H 6.861857 5.068373 4.649395 2.673600 3.405609 39 H 6.185304 5.879638 4.636446 2.673582 3.405819 40 H 3.776329 4.027456 2.685803 4.597540 2.150717 41 H 4.924846 7.180330 6.336996 9.863352 6.983875 42 H 7.639942 10.041095 9.638631 13.992609 10.647016 43 H 6.488369 8.720214 8.631103 13.624529 9.850645 44 H 3.342801 5.069542 4.941384 9.816854 6.063076 45 H 2.571807 3.923446 3.505985 8.053130 4.429666 46 H 2.756896 4.791139 4.174003 8.553710 5.068469 47 H 2.695052 4.494724 4.395787 9.426828 5.581146 48 H 3.437681 5.711742 5.399112 10.229157 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086508 9.048284 7.955107 6.740180 27 C 8.738874 9.656877 9.422245 8.215532 7.123207 28 C 10.120786 11.042757 10.790440 9.565371 8.493535 29 C 10.854711 11.875759 11.752165 10.585386 9.433410 30 C 10.305477 11.423925 11.461633 10.391003 9.153368 31 C 8.942546 10.082154 10.175551 9.153894 7.886950 32 H 8.055134 8.510786 8.220240 7.432520 6.915463 33 H 9.090199 10.064943 10.129837 9.235392 8.168691 34 H 5.154725 6.041336 5.872641 4.756462 3.573453 35 H 6.798241 8.069774 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261210 5.280065 4.283740 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129826 8.761529 7.499743 6.508677 42 H 11.934003 12.945449 12.795726 11.609571 10.477827 43 H 11.013541 12.184045 12.307446 11.285936 10.016278 44 H 7.009708 8.170496 8.489848 7.732962 6.498085 45 H 5.365011 6.456318 6.741774 6.029314 4.846837 46 H 6.425260 7.410921 7.280198 6.125142 4.893756 47 H 6.780488 7.934154 8.075844 7.110701 5.798449 48 H 7.825599 8.926430 8.915806 7.805239 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532915 5.462867 6.244160 7.014340 7.069389 33 H 3.045299 3.540272 3.908294 3.884785 3.429501 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743042 4.022249 4.969787 5.021803 4.066062 36 H 7.287359 8.326458 9.605253 10.008536 9.167162 37 H 8.326584 9.166106 10.530091 11.147937 10.474982 38 H 10.060460 10.675843 12.061963 12.863579 12.365134 39 H 8.191654 8.269836 9.571523 10.685956 10.631864 40 H 5.930665 6.197881 7.548669 8.540471 8.353505 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746694 3.990774 4.917905 4.969567 4.035301 45 H 3.457257 4.471175 5.688345 6.113847 5.417633 46 H 3.347399 3.694103 4.800145 5.516439 5.289834 47 H 4.007579 4.730945 5.656621 5.990079 5.435396 48 H 2.667839 3.178189 3.938664 4.280925 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375617 0.000000 33 H 2.971776 4.165240 0.000000 34 H 4.434365 4.967833 4.926381 0.000000 35 H 2.796748 7.125196 4.719850 3.514824 0.000000 36 H 7.805886 8.862651 8.517771 5.285146 5.201970 37 H 9.093469 8.520092 9.255159 5.683764 6.805538 38 H 11.009746 9.279386 10.905194 7.065390 8.938869 39 H 9.467437 7.467866 9.521423 5.037092 8.088461 40 H 7.143387 6.521211 7.581863 2.782692 5.628300 41 H 3.371847 5.124607 4.129575 3.185815 4.516366 42 H 3.388286 7.772639 4.646799 6.937083 6.028551 43 H 2.134558 7.862582 3.941948 6.556737 4.534208 44 H 2.799896 5.165125 2.693932 3.631325 2.579782 45 H 4.099207 4.604739 3.798462 2.526321 3.094650 46 H 4.288397 7.320199 6.177653 2.623577 3.062939 47 H 4.442001 8.546108 6.759288 3.893377 2.514762 48 H 3.111586 7.776560 5.647265 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298222 4.959741 2.479162 0.000000 41 H 8.257103 8.866396 10.171773 7.449327 5.535833 42 H 11.070748 12.231021 13.937614 11.671126 9.565559 43 H 9.656045 11.097350 13.092044 11.581044 9.260711 44 H 5.955539 7.009217 8.973109 8.261360 6.070392 45 H 4.829141 5.474889 7.277770 6.601038 4.538385 46 H 5.804346 6.860897 8.438120 6.353272 4.009162 47 H 5.388510 6.968771 8.867415 7.527469 5.133022 48 H 6.710708 8.105403 9.918127 8.070727 5.680605 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485115 5.966887 4.506970 0.000000 45 H 4.552392 7.169273 6.066829 1.778052 0.000000 46 H 3.522589 6.479426 6.126630 4.755401 4.377772 47 H 4.895915 6.910538 6.020041 4.915165 4.848638 48 H 3.518304 5.183452 4.621833 4.442187 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902071785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000000 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2430 2175. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 -0.000002935 -0.000001214 2 9 -0.000000922 -0.000001357 -0.000000248 3 9 0.000001092 0.000002844 0.000000857 4 8 0.000000351 0.000000784 0.000000275 5 7 -0.000001700 0.000000519 0.000000943 6 7 -0.000002307 0.000001556 0.000001005 7 7 -0.000002561 0.000002261 0.000001670 8 7 0.000000611 -0.000000903 -0.000000502 9 7 0.000001355 0.000001224 0.000000235 10 6 -0.000002728 0.000002166 0.000001682 11 6 -0.000002582 0.000001182 0.000001262 12 6 -0.000001585 -0.000000191 0.000000384 13 6 0.000000040 0.000000101 -0.000000195 14 6 0.000000320 -0.000001254 -0.000000684 15 6 0.000001948 -0.000000819 -0.000000873 16 6 0.000000596 -0.000001469 -0.000000779 17 6 0.000000197 -0.000002598 -0.000001143 18 6 0.000000496 -0.000001538 -0.000000732 19 6 0.000001131 0.000000782 -0.000000037 20 6 0.000000678 -0.000000934 -0.000000609 21 6 0.000000156 -0.000001394 -0.000000682 22 6 0.000000383 -0.000000913 -0.000000360 23 6 0.000000934 0.000000235 -0.000000226 24 6 0.000001531 0.000000666 -0.000000011 25 6 0.000000998 0.000000296 -0.000000302 26 6 -0.000000123 0.000000432 0.000000225 27 6 0.000000387 0.000001557 0.000000441 28 6 0.000000511 0.000001805 0.000000699 29 6 0.000000026 0.000001147 0.000000481 30 6 -0.000000457 0.000000121 0.000000079 31 6 -0.000000366 -0.000000407 0.000000211 32 1 -0.000002821 0.000002944 0.000001952 33 1 -0.000002662 0.000000757 0.000000965 34 1 0.000000525 0.000000552 0.000000118 35 1 0.000000131 -0.000001757 -0.000000746 36 1 0.000000024 -0.000003242 -0.000001355 37 1 -0.000000268 -0.000002282 -0.000000868 38 1 0.000000051 -0.000001278 -0.000000549 39 1 0.000001829 0.000001596 0.000000128 40 1 0.000001524 0.000000592 -0.000000160 41 1 0.000000870 0.000001992 0.000000560 42 1 0.000000098 0.000001496 0.000000554 43 1 -0.000000799 -0.000000457 0.000000007 44 1 -0.000001795 -0.000000900 0.000000156 45 1 -0.000001448 -0.000000544 0.000000127 46 1 0.000002211 -0.000000222 -0.000000712 47 1 0.000002249 -0.000001622 -0.000001293 48 1 0.000001906 -0.000000588 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003242 RMS 0.000001243 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 0.000000060 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= -1.55D-11 DEPred=-3.71D-11 R= 4.16D-01 Trust test= 4.16D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.36569424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61565 0.38435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 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0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 -0.00000 0.00000 3.13785 D100 0.00419 -0.00000 0.00000 -0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.717213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947815 6.665225 2 9 0 -2.011078 10.803299 2.889626 3 9 0 2.350927 9.528680 -0.056994 4 8 0 1.107014 8.410693 4.442770 5 7 0 1.133996 11.171120 5.057321 6 7 0 2.183001 10.901956 5.860179 7 7 0 2.700885 12.556642 4.412172 8 7 0 -0.483139 7.355952 6.490739 9 7 0 3.712763 4.224493 12.038981 10 6 0 3.095350 11.756932 5.438393 11 6 0 1.461333 12.153718 4.199010 12 6 0 -0.086774 10.393089 5.138059 13 6 0 -0.044951 9.172878 4.182941 14 6 0 -1.330284 8.308142 4.366302 15 6 0 -1.303738 7.079563 3.447139 16 6 0 -1.463342 7.861020 5.798930 17 6 0 -2.194673 7.256128 8.036024 18 6 0 -0.876023 7.013154 7.769758 19 6 0 2.938086 4.697841 11.320210 20 6 0 0.107442 6.424293 8.696809 21 6 0 -0.143018 6.371708 10.074293 22 6 0 0.779585 5.803406 10.938320 23 6 0 1.975742 5.285400 10.427486 24 6 0 2.242377 5.339997 9.055142 25 6 0 1.310132 5.907390 8.199182 26 6 0 0.061345 9.664370 2.744313 27 6 0 1.175569 9.352823 1.966133 28 6 0 1.266261 9.841963 0.672078 29 6 0 0.287216 10.640522 0.103488 30 6 0 -0.829289 10.957360 0.870829 31 6 0 -0.919821 10.467444 2.162864 32 1 0 4.075967 11.809871 5.889606 33 1 0 0.773193 12.537905 3.458376 34 1 0 0.973108 7.974687 5.303975 35 1 0 -2.195470 8.928510 4.118933 36 1 0 -2.751175 7.051712 8.938612 37 1 0 -1.057114 6.792187 10.479408 38 1 0 0.584358 5.765833 12.003946 39 1 0 3.171339 4.937253 8.667604 40 1 0 1.505759 5.947150 7.133918 41 1 0 1.965748 8.735898 2.374017 42 1 0 0.400657 11.001999 -0.911394 43 1 0 -1.628452 11.578214 0.483468 44 1 0 -0.935165 11.038179 4.903928 45 1 0 -0.171134 10.053136 6.171767 46 1 0 -0.415895 6.478990 3.655726 47 1 0 -2.191681 6.465503 3.611383 48 1 0 -1.283272 7.386191 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660341 4.226029 4.800531 0.000000 5 N 5.455330 3.837406 5.507699 2.828136 0.000000 6 N 5.988040 5.140448 6.076761 3.061566 1.348124 7 N 7.641819 5.253089 5.409665 4.441874 2.188842 8 N 2.555499 5.214098 7.458250 2.799151 4.384668 9 N 9.343796 12.639372 13.277862 9.056303 10.180827 10 C 7.260743 5.786297 5.976501 4.017718 2.082139 11 C 6.583826 3.949146 5.078954 3.767651 1.345119 12 C 4.072397 2.987753 5.803290 2.416289 1.449873 13 C 4.022147 2.862969 4.883020 1.405511 2.479401 14 C 2.842661 2.978232 5.882736 2.440653 3.840160 15 C 3.723328 3.831105 5.624384 2.928295 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272343 17 C 1.716941 6.253123 9.556355 5.014542 5.939686 18 C 2.539520 6.282454 8.831711 4.117572 5.355947 19 C 8.188670 11.525866 12.374269 8.027283 9.185959 20 C 3.984497 7.575433 9.555078 4.800185 6.068941 21 C 4.696625 8.645697 10.900881 6.118340 7.059399 22 C 6.071652 9.877662 11.715107 7.006949 7.970202 23 C 6.755329 10.156833 11.316824 6.807273 8.011797 24 C 6.293538 9.271092 10.029351 5.656165 7.156331 25 C 4.977572 7.949324 9.075321 4.518674 6.132631 26 C 5.240889 2.369222 3.620487 2.355820 2.961567 27 C 6.417435 3.620973 2.346366 2.650668 3.586555 28 C 7.575781 4.072179 1.343947 4.036336 4.584158 29 C 7.801994 3.615414 2.349650 4.947077 5.053615 30 C 6.869149 2.344334 3.607736 4.795158 4.628920 31 C 5.549276 1.353449 4.062862 3.679165 3.618177 32 H 8.066254 6.860407 6.598609 4.739454 3.123442 33 H 6.731428 3.329339 4.889020 4.256095 2.134223 34 H 4.164957 4.768175 5.749197 0.974528 3.209969 35 H 2.834520 2.249451 6.202282 3.358482 4.122525 36 H 2.452788 7.156282 10.634273 6.078244 6.865020 37 H 4.417688 8.637352 11.406968 6.613926 7.305822 38 H 6.771035 10.732342 12.757196 8.027443 8.819003 39 H 7.120634 9.728976 9.893073 5.845977 7.486388 40 H 4.918573 7.346043 8.077802 3.670194 5.633855 41 H 6.582426 4.511668 2.585862 2.263387 3.717827 42 H 8.834453 4.505964 2.589252 5.990065 6.015975 43 H 7.292118 2.556656 4.508675 5.761253 5.358822 44 H 4.094475 2.295685 6.139034 3.359589 2.079093 45 H 3.531363 3.836742 6.740424 2.705681 2.048229 46 H 4.207422 4.672384 5.544385 2.582667 5.136411 47 H 3.481116 4.401140 6.593583 3.918719 5.940850 48 H 4.619303 3.528042 4.881537 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481077 6.442486 0.000000 9 N 9.225307 11.340935 7.628539 0.000000 10 C 1.319571 1.359510 5.769024 10.034271 0.000000 11 C 2.201634 1.320710 5.661409 11.375706 2.088905 12 C 2.435627 3.602626 3.348291 10.005538 3.475080 13 C 3.281251 4.363716 2.969707 10.016201 4.256171 14 C 4.615486 5.856806 2.477409 10.048806 5.712248 15 C 5.708835 6.853224 3.164376 10.350674 6.722712 16 C 4.748354 6.427500 1.301726 8.885641 6.007479 17 C 6.098393 8.074295 2.308077 7.753210 7.415475 18 C 5.303480 7.402560 1.381215 6.860018 6.611391 19 C 8.298984 10.466040 6.487998 1.157935 9.189737 20 C 5.692441 7.917686 2.466479 5.385868 6.926897 21 C 6.610013 8.854422 3.731792 4.830899 7.808920 22 C 7.331597 9.585833 4.877074 3.508269 8.429499 23 C 7.242165 9.464712 5.082445 2.596090 8.247744 24 C 6.414570 8.593449 4.250726 3.508515 7.415221 25 C 5.583774 7.777416 2.869308 4.832063 6.710150 26 C 3.967576 4.256073 4.434069 11.371718 4.565312 27 C 4.310258 4.309774 5.216404 11.584446 4.639170 28 C 5.374047 4.839001 6.564866 12.913087 5.452562 29 C 6.066451 5.297364 7.223491 13.976973 6.131329 30 C 5.828427 5.249852 6.683812 13.809031 6.074928 31 C 4.846281 4.746962 5.348138 12.568729 5.339800 32 H 2.099642 2.152052 6.401890 9.771627 1.080743 33 H 3.229944 2.150831 6.134023 12.303685 3.150047 34 H 3.215915 4.977432 1.977852 8.181074 4.339050 35 H 5.108564 6.101116 3.321217 10.943589 6.142778 36 H 6.974756 8.973175 3.350915 7.706357 8.280850 37 H 6.980389 9.174031 4.068999 5.637113 8.203870 38 H 8.165862 10.403355 5.836392 3.487674 9.236061 39 H 6.666044 8.739858 4.893267 3.488172 7.545966 40 H 5.160541 7.247180 2.520738 5.647836 6.257410 41 H 4.110028 4.392333 4.984847 10.808162 4.448938 42 H 7.002925 6.004025 8.298575 14.987223 6.939099 43 H 6.625218 5.927495 7.431456 14.701553 6.848177 44 H 3.264342 3.970945 4.034983 10.905894 4.128839 45 H 2.521812 4.196690 2.733841 9.136844 3.756418 46 H 5.583593 6.872000 2.968314 9.612884 6.585091 47 H 6.623975 7.853689 3.464492 10.531333 7.699993 48 H 6.029565 6.830818 4.169382 11.308696 6.893028 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339844 1.550134 0.000000 14 C 4.754952 2.547338 1.559958 0.000000 15 C 5.827347 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956868 2.518775 1.506668 2.483359 17 C 7.216332 4.762559 4.810560 3.914175 4.677907 18 C 6.681232 4.355768 4.268529 3.669722 4.344236 19 C 10.415488 8.933343 8.936726 8.922449 9.254778 20 C 7.408746 5.334207 5.287054 4.936520 5.475385 21 C 8.397888 6.367187 6.524124 6.143332 6.765168 22 C 9.284910 7.447067 7.593968 7.342797 7.879506 23 C 9.286135 7.636786 7.628238 7.536891 7.918285 24 C 8.403502 6.804574 6.607662 6.599925 6.859353 25 C 7.418952 5.607435 5.350687 5.237020 5.548713 26 C 3.205146 2.506589 1.523980 2.531173 3.006434 27 C 3.593385 3.568863 2.536984 3.623737 3.675330 28 C 4.221553 4.698875 3.806982 4.768851 4.683664 29 C 4.521240 5.054502 4.348131 5.121316 5.137272 30 C 4.213669 4.367949 3.843130 4.414486 4.679720 31 C 3.557991 3.090514 2.553822 3.112267 3.643418 32 H 3.132516 4.460998 5.181544 6.618921 7.568532 33 H 1.081515 2.856766 3.538045 4.810389 5.840143 34 H 4.350127 2.645666 1.931016 2.509191 3.071338 35 H 4.876534 2.762283 2.165304 1.092975 2.159884 36 H 8.138766 5.719094 5.868509 4.950108 5.679096 37 H 8.633191 6.514451 6.807177 6.304190 7.042459 38 H 10.123793 8.306764 8.554069 8.274225 8.860572 39 H 8.658512 7.269054 6.956813 7.080163 7.202018 40 H 6.865650 5.126987 4.638781 4.612713 4.771579 41 H 3.907240 3.820872 2.739721 3.875049 3.818976 42 H 5.344878 6.099528 5.431069 6.173095 6.106331 43 H 4.866542 5.044453 4.688200 5.085143 5.396911 44 H 2.735788 1.091203 2.188983 2.810385 4.234232 45 H 3.311973 1.091438 2.178579 2.765563 4.189096 46 H 6.001806 4.198310 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092012 48 H 5.788120 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319305 6.777347 27 C 4.886683 7.252465 6.585222 10.595947 7.417492 28 C 6.136732 8.537699 7.935275 11.943186 8.798842 29 C 6.574811 8.974353 8.560526 12.967552 9.573613 30 C 5.854531 8.179451 7.946959 12.750068 9.092421 31 C 4.506644 6.814089 6.585688 11.490376 7.752082 32 H 6.803352 8.041431 7.146024 9.020377 7.254931 33 H 5.688017 7.593435 7.199361 11.312020 8.078407 34 H 2.488814 4.244439 3.228609 7.126987 3.829415 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818122 2.734851 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879640 4.636446 2.673582 3.405819 40 H 3.776328 4.027458 2.685803 4.597540 2.150717 41 H 4.924846 7.180331 6.336996 9.863352 6.983875 42 H 7.639942 10.041095 9.638631 13.992609 10.647016 43 H 6.488369 8.720214 8.631103 13.624528 9.850644 44 H 3.342804 5.069546 4.941386 9.816854 6.063078 45 H 2.571805 3.923445 3.505985 8.053129 4.429666 46 H 2.756897 4.791139 4.174004 8.553713 5.068470 47 H 2.695052 4.494724 4.395788 9.426831 5.581148 48 H 3.437681 5.711742 5.399113 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086511 9.048284 7.955104 6.740176 27 C 8.738877 9.656879 9.422245 8.215529 7.123203 28 C 10.120789 11.042759 10.790440 9.565368 8.493532 29 C 10.854714 11.875761 11.752164 10.585383 9.433406 30 C 10.305480 11.423927 11.461632 10.391000 9.153364 31 C 8.942548 10.082156 10.175550 9.153890 7.886946 32 H 8.055126 8.510774 8.220219 7.432492 6.915437 33 H 9.090202 10.064943 10.129829 9.235376 8.168677 34 H 5.154727 6.041338 5.872640 4.756458 3.573448 35 H 6.798242 8.069775 8.394587 7.545732 6.169671 36 H 2.924834 4.245393 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129829 8.761529 7.499740 6.508674 42 H 11.934006 12.945451 12.795726 11.609568 10.477824 43 H 11.013543 12.184046 12.307445 11.285932 10.016275 44 H 7.009716 8.170502 8.489848 7.732957 6.498080 45 H 5.365017 6.456322 6.741774 6.029309 4.846831 46 H 6.425261 7.410923 7.280200 6.125146 4.893760 47 H 6.780488 7.934154 8.075847 7.110706 5.798455 48 H 7.825599 8.926431 8.915808 7.805242 6.523428 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532922 5.462878 6.244173 7.014354 7.069401 33 H 3.045294 3.540261 3.908283 3.884779 3.429500 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743042 4.022250 4.969787 5.021803 4.066062 36 H 7.287358 8.326458 9.605253 10.008536 9.167162 37 H 8.326589 9.166111 10.530096 11.147942 10.474987 38 H 10.060464 10.675848 12.061967 12.863583 12.365138 39 H 8.191647 8.269830 9.571517 10.685950 10.631858 40 H 5.930657 6.197874 7.548662 8.540465 8.353498 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746692 3.990772 4.917902 4.969564 4.035298 45 H 3.457257 4.471175 5.688346 6.113846 5.417632 46 H 3.347399 3.694104 4.800145 5.516440 5.289834 47 H 4.007579 4.730945 5.656621 5.990079 5.435396 48 H 2.667838 3.178189 3.938664 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375626 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967829 4.926374 0.000000 35 H 2.796748 7.125197 4.719855 3.514824 0.000000 36 H 7.805885 8.862639 8.517774 5.285145 5.201969 37 H 9.093474 8.520091 9.255171 5.683768 6.805540 38 H 11.009750 9.279379 10.905200 7.065393 8.938870 39 H 9.467431 7.467831 9.521401 5.037086 8.088460 40 H 7.143380 6.521179 7.581841 2.782682 5.628298 41 H 3.371846 5.124617 4.129562 3.185817 4.516367 42 H 3.388286 7.772655 4.646793 6.937084 6.028551 43 H 2.134558 7.862594 3.941952 6.556737 4.534208 44 H 2.799894 5.165124 2.693935 3.631325 2.579785 45 H 4.099206 4.604736 3.798463 2.526322 3.094648 46 H 4.288396 7.320201 6.177648 2.623579 3.062939 47 H 4.442000 8.546109 6.759287 3.893378 2.514761 48 H 3.111585 7.776565 5.647261 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304615 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753784 4.298222 4.959740 2.479162 0.000000 41 H 8.257103 8.866401 10.171777 7.449321 5.535825 42 H 11.070747 12.231026 13.937618 11.671120 9.565553 43 H 9.656044 11.097355 13.092047 11.581038 9.260705 44 H 5.955542 7.009229 8.973117 8.261351 6.070382 45 H 4.829139 5.474899 7.277777 6.601029 4.538373 46 H 5.804346 6.860897 8.438121 6.353277 4.009168 47 H 5.388510 6.968768 8.867414 7.527476 5.133030 48 H 6.710708 8.105402 9.918127 8.070731 5.680608 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966884 4.506967 0.000000 45 H 4.552394 7.169272 6.066827 1.778052 0.000000 46 H 3.522589 6.479426 6.126630 4.755403 4.377773 47 H 4.895915 6.910538 6.020041 4.915167 4.848637 48 H 3.518304 5.183452 4.621833 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903423849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000005 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3125 1519. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000002917 -0.000001191 2 9 -0.000000982 -0.000001325 -0.000000277 3 9 0.000001061 0.000002856 0.000000871 4 8 0.000000418 0.000000843 0.000000210 5 7 -0.000001907 0.000000486 0.000001091 6 7 -0.000002141 0.000001469 0.000000939 7 7 -0.000002578 0.000002171 0.000001860 8 7 0.000000565 -0.000000893 -0.000000543 9 7 0.000001263 0.000001241 0.000000132 10 6 -0.000002721 0.000002274 0.000001539 11 6 -0.000002587 0.000001213 0.000001211 12 6 -0.000001430 -0.000000220 0.000000312 13 6 -0.000000084 0.000000066 -0.000000090 14 6 0.000000454 -0.000001180 -0.000000652 15 6 0.000001881 -0.000000833 -0.000000862 16 6 0.000000558 -0.000001533 -0.000000724 17 6 0.000000135 -0.000002616 -0.000001109 18 6 0.000000472 -0.000001474 -0.000000785 19 6 0.000001285 0.000000715 0.000000139 20 6 0.000000678 -0.000000935 -0.000000519 21 6 0.000000200 -0.000001363 -0.000000696 22 6 0.000000345 -0.000000819 -0.000000409 23 6 0.000000896 0.000000247 -0.000000238 24 6 0.000001416 0.000000671 -0.000000130 25 6 0.000001074 0.000000205 -0.000000289 26 6 -0.000000028 0.000000387 0.000000184 27 6 0.000000441 0.000001506 0.000000467 28 6 0.000000491 0.000001820 0.000000673 29 6 0.000000084 0.000001147 0.000000443 30 6 -0.000000462 0.000000103 0.000000125 31 6 -0.000000429 -0.000000336 0.000000138 32 1 -0.000002828 0.000002919 0.000001948 33 1 -0.000002681 0.000000833 0.000000946 34 1 0.000000499 0.000000541 0.000000120 35 1 0.000000121 -0.000001737 -0.000000746 36 1 0.000000038 -0.000003260 -0.000001367 37 1 -0.000000240 -0.000002227 -0.000000850 38 1 0.000000082 -0.000001244 -0.000000520 39 1 0.000001824 0.000001529 0.000000137 40 1 0.000001510 0.000000542 -0.000000176 41 1 0.000000867 0.000002007 0.000000578 42 1 0.000000102 0.000001485 0.000000568 43 1 -0.000000819 -0.000000466 0.000000019 44 1 -0.000001831 -0.000000899 0.000000142 45 1 -0.000001452 -0.000000556 0.000000159 46 1 0.000002232 -0.000000207 -0.000000709 47 1 0.000002260 -0.000001626 -0.000001296 48 1 0.000001924 -0.000000612 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000058 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= 4.46D-11 DEPred=-8.72D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.26911451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47408 0.52592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 -0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 0.00000 1.90674 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 0.00000 2.13713 A41 2.15794 0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 -0.00000 0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 -0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.417889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947818 6.665226 2 9 0 -2.011080 10.803296 2.889624 3 9 0 2.350930 9.528683 -0.056993 4 8 0 1.107015 8.410697 4.442771 5 7 0 1.133993 11.171122 5.057322 6 7 0 2.182997 10.901960 5.860180 7 7 0 2.700882 12.556645 4.412174 8 7 0 -0.483138 7.355952 6.490739 9 7 0 3.712760 4.224485 12.038979 10 6 0 3.095346 11.756936 5.438395 11 6 0 1.461330 12.153720 4.199011 12 6 0 -0.086777 10.393091 5.138058 13 6 0 -0.044951 9.172879 4.182941 14 6 0 -1.330283 8.308141 4.366302 15 6 0 -1.303734 7.079562 3.447139 16 6 0 -1.463341 7.861020 5.798930 17 6 0 -2.194671 7.256131 8.036025 18 6 0 -0.876021 7.013155 7.769758 19 6 0 2.938085 4.697835 11.320209 20 6 0 0.107443 6.424293 8.696809 21 6 0 -0.143013 6.371717 10.074294 22 6 0 0.779589 5.803412 10.938321 23 6 0 1.975741 5.285397 10.427485 24 6 0 2.242372 5.339985 9.055140 25 6 0 1.310128 5.907380 8.199180 26 6 0 0.061345 9.664371 2.744313 27 6 0 1.175571 9.352826 1.966134 28 6 0 1.266263 9.841965 0.672079 29 6 0 0.287216 10.640521 0.103488 30 6 0 -0.829290 10.957357 0.870827 31 6 0 -0.919822 10.467442 2.162863 32 1 0 4.075963 11.809875 5.889609 33 1 0 0.773191 12.537907 3.458376 34 1 0 0.973109 7.974690 5.303976 35 1 0 -2.195469 8.928508 4.118932 36 1 0 -2.751173 7.051716 8.938614 37 1 0 -1.057105 6.792204 10.479410 38 1 0 0.584366 5.765846 12.003948 39 1 0 3.171330 4.937233 8.667601 40 1 0 1.505751 5.947133 7.133916 41 1 0 1.965751 8.735902 2.374019 42 1 0 0.400657 11.001998 -0.911395 43 1 0 -1.628455 11.578209 0.483465 44 1 0 -0.935167 11.038179 4.903926 45 1 0 -0.171137 10.053138 6.171767 46 1 0 -0.415890 6.478990 3.655727 47 1 0 -2.191676 6.465500 3.611384 48 1 0 -1.283268 7.386189 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226029 4.800530 0.000000 5 N 5.455326 3.837407 5.507699 2.828135 0.000000 6 N 5.988035 5.140449 6.076761 3.061565 1.348124 7 N 7.641815 5.253092 5.409664 4.441873 2.188842 8 N 2.555500 5.214098 7.458250 2.799151 4.384669 9 N 9.343795 12.639375 13.277863 9.056305 10.180833 10 C 7.260739 5.786299 5.976500 4.017716 2.082139 11 C 6.583823 3.949148 5.078953 3.767650 1.345119 12 C 4.072394 2.987753 5.803290 2.416289 1.449872 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840160 15 C 3.723330 3.831104 5.624385 2.928295 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272342 17 C 1.716941 6.253122 9.556355 5.014542 5.939683 18 C 2.539520 6.282454 8.831711 4.117572 5.355946 19 C 8.188670 11.525868 12.374270 8.027285 9.185964 20 C 3.984497 7.575434 9.555078 4.800185 6.068942 21 C 4.696626 8.645695 10.900879 6.118338 7.059394 22 C 6.071652 9.877662 11.715105 7.006947 7.970199 23 C 6.755329 10.156835 11.316824 6.807274 8.011801 24 C 6.293538 9.271096 10.029354 5.656170 7.156341 25 C 4.977571 7.949327 9.075324 4.518679 6.132641 26 C 5.240888 2.369222 3.620487 2.355820 2.961568 27 C 6.417435 3.620973 2.346366 2.650668 3.586555 28 C 7.575781 4.072179 1.343947 4.036336 4.584158 29 C 7.801994 3.615414 2.349650 4.947077 5.053616 30 C 6.869148 2.344334 3.607736 4.795158 4.628921 31 C 5.549274 1.353449 4.062862 3.679165 3.618178 32 H 8.066249 6.860408 6.598609 4.739451 3.123442 33 H 6.731426 3.329342 4.889018 4.256094 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209969 35 H 2.834520 2.249451 6.202282 3.358482 4.122525 36 H 2.452789 7.156281 10.634272 6.078243 6.865016 37 H 4.417688 8.637348 11.406963 6.613921 7.305811 38 H 6.771035 10.732341 12.757193 8.027439 8.818997 39 H 7.120633 9.728982 9.893079 5.845985 7.486403 40 H 4.918572 7.346049 8.077809 3.670203 5.633871 41 H 6.582426 4.511668 2.585862 2.263387 3.717826 42 H 8.834452 4.505964 2.589252 5.990065 6.015976 43 H 7.292117 2.556657 4.508675 5.761253 5.358824 44 H 4.094473 2.295685 6.139033 3.359589 2.079093 45 H 3.531359 3.836742 6.740424 2.705682 2.048229 46 H 4.207424 4.672383 5.544385 2.582667 5.136410 47 H 3.481119 4.401139 6.593584 3.918719 5.940849 48 H 4.619305 3.528041 4.881538 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481077 6.442486 0.000000 9 N 9.225313 11.340941 7.628540 0.000000 10 C 1.319571 1.359510 5.769024 10.034278 0.000000 11 C 2.201634 1.320710 5.661410 11.375712 2.088905 12 C 2.435627 3.602626 3.348293 10.005543 3.475080 13 C 3.281250 4.363716 2.969708 10.016204 4.256170 14 C 4.615485 5.856806 2.477409 10.048807 5.712247 15 C 5.708834 6.853224 3.164375 10.350671 6.722710 16 C 4.748352 6.427499 1.301726 8.885641 6.007477 17 C 6.098389 8.074292 2.308077 7.753210 7.415471 18 C 5.303478 7.402559 1.381215 6.860018 6.611389 19 C 8.298990 10.466045 6.487998 1.157935 9.189742 20 C 5.692441 7.917687 2.466479 5.385868 6.926897 21 C 6.610006 8.854416 3.731791 4.830899 7.808913 22 C 7.331593 9.585829 4.877073 3.508269 8.429494 23 C 7.242169 9.464716 5.082445 2.596090 8.247748 24 C 6.414582 8.593460 4.250727 3.508515 7.415232 25 C 5.583785 7.777425 2.869309 4.832063 6.710160 26 C 3.967576 4.256074 4.434069 11.371720 4.565312 27 C 4.310258 4.309773 5.216404 11.584448 4.639169 28 C 5.374047 4.839001 6.564866 12.913089 5.452562 29 C 6.066452 5.297366 7.223491 13.976975 6.131331 30 C 5.828429 5.249854 6.683813 13.809034 6.074930 31 C 4.846282 4.746964 5.348138 12.568731 5.339802 32 H 2.099642 2.152052 6.401889 9.771633 1.080743 33 H 3.229944 2.150831 6.134024 12.303691 3.150048 34 H 3.215914 4.977431 1.977853 8.181076 4.339049 35 H 5.108564 6.101117 3.321217 10.943590 6.142778 36 H 6.974752 8.973171 3.350915 7.706357 8.280846 37 H 6.980375 9.174018 4.068998 5.637113 8.203856 38 H 8.165854 10.403346 5.836392 3.487675 9.236052 39 H 6.666062 8.739876 4.893268 3.488172 7.545985 40 H 5.160559 7.247197 2.520739 5.647836 6.257428 41 H 4.110026 4.392330 4.984847 10.808163 4.448936 42 H 7.002926 6.004028 8.298575 14.987225 6.939101 43 H 6.625220 5.927499 7.431457 14.701556 6.848180 44 H 3.264342 3.970946 4.034985 10.905900 4.128839 45 H 2.521812 4.196690 2.733844 9.136851 3.756418 46 H 5.583591 6.871999 2.968312 9.612880 6.585089 47 H 6.623973 7.853689 3.464490 10.531329 7.699991 48 H 6.029564 6.830818 4.169380 11.308693 6.893027 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339843 1.550134 0.000000 14 C 4.754952 2.547338 1.559959 0.000000 15 C 5.827347 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956868 2.518775 1.506668 2.483359 17 C 7.216329 4.762557 4.810559 3.914175 4.677908 18 C 6.681232 4.355768 4.268529 3.669722 4.344235 19 C 10.415493 8.933348 8.936728 8.922449 9.254775 20 C 7.408747 5.334209 5.287055 4.936520 5.475384 21 C 8.397883 6.367184 6.524122 6.143332 6.765167 22 C 9.284907 7.447066 7.593967 7.342797 7.879505 23 C 9.286139 7.636790 7.628240 7.536891 7.918283 24 C 8.403512 6.804583 6.607666 6.599926 6.859349 25 C 7.418962 5.607443 5.350692 5.237020 5.548709 26 C 3.205146 2.506589 1.523980 2.531173 3.006434 27 C 3.593384 3.568863 2.536984 3.623738 3.675331 28 C 4.221553 4.698875 3.806982 4.768852 4.683665 29 C 4.521241 5.054502 4.348131 5.121316 5.137272 30 C 4.213672 4.367949 3.843130 4.414485 4.679720 31 C 3.557993 3.090515 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181543 6.618920 7.568530 33 H 1.081515 2.856766 3.538045 4.810390 5.840143 34 H 4.350127 2.645667 1.931016 2.509190 3.071337 35 H 4.876535 2.762283 2.165304 1.092975 2.159884 36 H 8.138763 5.719092 5.868508 4.950108 5.679097 37 H 8.633180 6.514443 6.807172 6.304188 7.042459 38 H 10.123786 8.306760 8.554067 8.274224 8.860572 39 H 8.658527 7.269066 6.956820 7.080164 7.202013 40 H 6.865665 5.127000 4.638789 4.612714 4.771574 41 H 3.907238 3.820871 2.739721 3.875049 3.818976 42 H 5.344880 6.099529 5.431069 6.173095 6.106331 43 H 4.866545 5.044453 4.688199 5.085142 5.396910 44 H 2.735788 1.091203 2.188984 2.810386 4.234232 45 H 3.311973 1.091438 2.178579 2.765563 4.189096 46 H 6.001806 4.198310 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092012 48 H 5.788120 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319307 6.777347 27 C 4.886683 7.252465 6.585221 10.595948 7.417492 28 C 6.136732 8.537699 7.935275 11.943187 8.798843 29 C 6.574811 8.974353 8.560526 12.967554 9.573613 30 C 5.854530 8.179450 7.946959 12.750070 9.092421 31 C 4.506644 6.814088 6.585688 11.490378 7.752082 32 H 6.803350 8.041426 7.146022 9.020382 7.254930 33 H 5.688018 7.593434 7.199361 11.312025 8.078408 34 H 2.488813 4.244438 3.228609 7.126989 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185304 5.879639 4.636446 2.673582 3.405819 40 H 3.776328 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180331 6.336996 9.863353 6.983875 42 H 7.639941 10.041095 9.638630 13.992610 10.647016 43 H 6.488369 8.720213 8.631103 13.624531 9.850645 44 H 3.342805 5.069545 4.941388 9.816859 6.063081 45 H 2.571805 3.923442 3.505985 8.053135 4.429668 46 H 2.756897 4.791140 4.174003 8.553709 5.068469 47 H 2.695052 4.494726 4.395788 9.426827 5.581146 48 H 3.437681 5.711743 5.399112 10.229156 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038156 9.086509 9.048285 7.955108 6.740180 27 C 8.738875 9.656878 9.422246 8.215532 7.123207 28 C 10.120787 11.042757 10.790441 9.565371 8.493535 29 C 10.854712 11.875760 11.752165 10.585386 9.433410 30 C 10.305478 11.423925 11.461633 10.391004 9.153368 31 C 8.942546 10.082155 10.175552 9.153894 7.886950 32 H 8.055117 8.510768 8.220223 7.432504 6.915448 33 H 9.090198 10.064941 10.129833 9.235386 8.168685 34 H 5.154725 6.041337 5.872641 4.756463 3.573453 35 H 6.798242 8.069775 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261211 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761529 7.499744 6.508678 42 H 11.934004 12.945450 12.795727 11.609571 10.477827 43 H 11.013541 12.184045 12.307447 11.285936 10.016278 44 H 7.009714 8.170502 8.489853 7.732966 6.498089 45 H 5.365014 6.456322 6.741779 6.029319 4.846841 46 H 6.425260 7.410921 7.280197 6.125141 4.893756 47 H 6.780488 7.934153 8.075843 7.110700 5.798448 48 H 7.825599 8.926430 8.915806 7.805239 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532922 5.462877 6.244173 7.014356 7.069403 33 H 3.045294 3.540260 3.908282 3.884780 3.429503 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022250 4.969787 5.021803 4.066062 36 H 7.287358 8.326458 9.605252 10.008535 9.167161 37 H 8.326584 9.166106 10.530091 11.147938 10.474983 38 H 10.060461 10.675844 12.061964 12.863580 12.365135 39 H 8.191654 8.269836 9.571523 10.685956 10.631864 40 H 5.930664 6.197881 7.548669 8.540471 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990771 4.917901 4.969563 4.035298 45 H 3.457257 4.471175 5.688346 6.113846 5.417632 46 H 3.347399 3.694104 4.800145 5.516439 5.289833 47 H 4.007579 4.730946 5.656622 5.990078 5.435395 48 H 2.667838 3.178190 3.938665 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375627 0.000000 33 H 2.971779 4.165240 0.000000 34 H 4.434365 4.967827 4.926374 0.000000 35 H 2.796748 7.125197 4.719856 3.514824 0.000000 36 H 7.805884 8.862634 8.517772 5.285144 5.201969 37 H 9.093469 8.520075 9.255161 5.683763 6.805538 38 H 11.009747 9.279368 10.905194 7.065390 8.938869 39 H 9.467437 7.467851 9.521415 5.037092 8.088461 40 H 7.143386 6.521198 7.581856 2.782692 5.628299 41 H 3.371846 5.124614 4.129560 3.185816 4.516367 42 H 3.388286 7.772656 4.646794 6.937084 6.028551 43 H 2.134558 7.862597 3.941955 6.556737 4.534208 44 H 2.799893 5.165124 2.693935 3.631326 2.579785 45 H 4.099205 4.604737 3.798463 2.526323 3.094648 46 H 4.288396 7.320198 6.177648 2.623578 3.062939 47 H 4.442000 8.546107 6.759288 3.893377 2.514761 48 H 3.111585 7.776563 5.647262 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753782 4.298222 4.959741 2.479162 0.000000 41 H 8.257103 8.866396 10.171774 7.449328 5.535833 42 H 11.070747 12.231022 13.937615 11.671126 9.565559 43 H 9.656043 11.097351 13.092045 11.581044 9.260710 44 H 5.955541 7.009223 8.973115 8.261363 6.070394 45 H 4.829136 5.474890 7.277774 6.601043 4.538387 46 H 5.804348 6.860897 8.438120 6.353271 4.009161 47 H 5.388512 6.968771 8.867415 7.527468 5.133021 48 H 6.710709 8.105403 9.918127 8.070726 5.680604 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966884 4.506967 0.000000 45 H 4.552393 7.169273 6.066827 1.778052 0.000000 46 H 3.522590 6.479426 6.126630 4.755403 4.377772 47 H 4.895916 6.910538 6.020040 4.915168 4.848637 48 H 3.518305 5.183452 4.621832 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902941135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000002919 -0.000001245 2 9 -0.000000962 -0.000001323 -0.000000270 3 9 0.000001049 0.000002851 0.000000867 4 8 0.000000409 0.000000820 0.000000220 5 7 -0.000001717 0.000000870 0.000000775 6 7 -0.000002180 0.000001369 0.000001141 7 7 -0.000002954 0.000002203 0.000001580 8 7 0.000000559 -0.000000907 -0.000000468 9 7 0.000001338 0.000001238 0.000000205 10 6 -0.000002607 0.000002150 0.000001779 11 6 -0.000002672 0.000001131 0.000001152 12 6 -0.000001480 -0.000000254 0.000000323 13 6 -0.000000050 0.000000037 -0.000000038 14 6 0.000000479 -0.000001153 -0.000000622 15 6 0.000001873 -0.000000854 -0.000000869 16 6 0.000000447 -0.000001488 -0.000000788 17 6 0.000000220 -0.000002622 -0.000001150 18 6 0.000000481 -0.000001516 -0.000000695 19 6 0.000000971 0.000000873 -0.000000161 20 6 0.000000625 -0.000000907 -0.000000600 21 6 0.000000211 -0.000001463 -0.000000632 22 6 0.000000479 -0.000000948 -0.000000483 23 6 0.000001004 0.000000198 -0.000000162 24 6 0.000001408 0.000000736 0.000000073 25 6 0.000001176 0.000000216 -0.000000232 26 6 -0.000000048 0.000000395 0.000000193 27 6 0.000000466 0.000001474 0.000000456 28 6 0.000000516 0.000001804 0.000000668 29 6 0.000000050 0.000001175 0.000000448 30 6 -0.000000455 0.000000104 0.000000155 31 6 -0.000000453 -0.000000305 0.000000072 32 1 -0.000002758 0.000002936 0.000001985 33 1 -0.000002512 0.000000757 0.000001086 34 1 0.000000509 0.000000563 0.000000094 35 1 0.000000113 -0.000001740 -0.000000742 36 1 0.000000027 -0.000003265 -0.000001344 37 1 -0.000000288 -0.000002269 -0.000000851 38 1 0.000000042 -0.000001280 -0.000000567 39 1 0.000001814 0.000001607 0.000000136 40 1 0.000001533 0.000000591 -0.000000192 41 1 0.000000853 0.000002002 0.000000572 42 1 0.000000107 0.000001485 0.000000573 43 1 -0.000000805 -0.000000465 0.000000028 44 1 -0.000001816 -0.000000907 0.000000152 45 1 -0.000001462 -0.000000556 0.000000166 46 1 0.000002231 -0.000000205 -0.000000711 47 1 0.000002258 -0.000001625 -0.000001298 48 1 0.000001925 -0.000000612 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001242 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 0.000000047 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= 1.59D-11 DEPred=-7.42D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.29332732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52106 0.47894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.936626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947818 6.665226 2 9 0 -2.011080 10.803297 2.889625 3 9 0 2.350929 9.528683 -0.056994 4 8 0 1.107015 8.410695 4.442770 5 7 0 1.133995 11.171121 5.057321 6 7 0 2.182999 10.901958 5.860179 7 7 0 2.700882 12.556645 4.412174 8 7 0 -0.483138 7.355952 6.490739 9 7 0 3.712760 4.224486 12.038981 10 6 0 3.095348 11.756935 5.438395 11 6 0 1.461331 12.153720 4.199010 12 6 0 -0.086775 10.393090 5.138058 13 6 0 -0.044951 9.172879 4.182941 14 6 0 -1.330283 8.308141 4.366302 15 6 0 -1.303735 7.079562 3.447139 16 6 0 -1.463341 7.861020 5.798930 17 6 0 -2.194671 7.256131 8.036025 18 6 0 -0.876021 7.013155 7.769758 19 6 0 2.938084 4.697837 11.320210 20 6 0 0.107443 6.424293 8.696809 21 6 0 -0.143016 6.371713 10.074294 22 6 0 0.779587 5.803409 10.938321 23 6 0 1.975741 5.285398 10.427486 24 6 0 2.242374 5.339989 9.055142 25 6 0 1.310129 5.907384 8.199181 26 6 0 0.061345 9.664371 2.744313 27 6 0 1.175570 9.352825 1.966133 28 6 0 1.266262 9.841965 0.672078 29 6 0 0.287215 10.640522 0.103488 30 6 0 -0.829290 10.957358 0.870828 31 6 0 -0.919822 10.467443 2.162863 32 1 0 4.075964 11.809874 5.889608 33 1 0 0.773191 12.537906 3.458376 34 1 0 0.973110 7.974689 5.303975 35 1 0 -2.195469 8.928508 4.118932 36 1 0 -2.751173 7.051717 8.938614 37 1 0 -1.057109 6.792197 10.479410 38 1 0 0.584362 5.765840 12.003947 39 1 0 3.171334 4.937241 8.667603 40 1 0 1.505755 5.947140 7.133917 41 1 0 1.965750 8.735901 2.374018 42 1 0 0.400656 11.001999 -0.911395 43 1 0 -1.628455 11.578211 0.483467 44 1 0 -0.935166 11.038179 4.903927 45 1 0 -0.171135 10.053137 6.171767 46 1 0 -0.415892 6.478989 3.655727 47 1 0 -2.191678 6.465501 3.611383 48 1 0 -1.283269 7.386189 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226029 4.800531 0.000000 5 N 5.455327 3.837407 5.507699 2.828136 0.000000 6 N 5.988036 5.140449 6.076761 3.061565 1.348124 7 N 7.641816 5.253091 5.409666 4.441874 2.188842 8 N 2.555499 5.214098 7.458251 2.799151 4.384669 9 N 9.343795 12.639375 13.277864 9.056305 10.180832 10 C 7.260739 5.786299 5.976501 4.017718 2.082138 11 C 6.583823 3.949147 5.078954 3.767651 1.345119 12 C 4.072394 2.987753 5.803290 2.416289 1.449873 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840160 15 C 3.723330 3.831105 5.624385 2.928295 5.027531 16 C 1.734084 4.173855 7.184817 2.957709 4.272342 17 C 1.716941 6.253121 9.556355 5.014542 5.939684 18 C 2.539520 6.282454 8.831712 4.117572 5.355946 19 C 8.188670 11.525868 12.374271 8.027285 9.185964 20 C 3.984497 7.575434 9.555079 4.800186 6.068942 21 C 4.696625 8.645696 10.900881 6.118340 7.059397 22 C 6.071652 9.877662 11.715107 7.006949 7.970201 23 C 6.755329 10.156835 11.316826 6.807275 8.011800 24 C 6.293538 9.271094 10.029355 5.656169 7.156338 25 C 4.977572 7.949326 9.075324 4.518678 6.132637 26 C 5.240888 2.369222 3.620487 2.355820 2.961567 27 C 6.417434 3.620973 2.346366 2.650668 3.586554 28 C 7.575780 4.072179 1.343947 4.036336 4.584158 29 C 7.801993 3.615414 2.349650 4.947077 5.053616 30 C 6.869147 2.344334 3.607736 4.795158 4.628921 31 C 5.549274 1.353449 4.062862 3.679165 3.618178 32 H 8.066250 6.860408 6.598610 4.739453 3.123442 33 H 6.731425 3.329341 4.889019 4.256095 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209969 35 H 2.834519 2.249451 6.202282 3.358482 4.122526 36 H 2.452788 7.156281 10.634273 6.078244 6.865017 37 H 4.417688 8.637350 11.406966 6.613924 7.305817 38 H 6.771035 10.732341 12.757196 8.027442 8.819001 39 H 7.120633 9.728980 9.893078 5.845982 7.486398 40 H 4.918572 7.346046 8.077807 3.670200 5.633865 41 H 6.582426 4.511668 2.585862 2.263387 3.717826 42 H 8.834452 4.505964 2.589252 5.990066 6.015975 43 H 7.292117 2.556657 4.508675 5.761253 5.358824 44 H 4.094473 2.295685 6.139033 3.359589 2.079093 45 H 3.531360 3.836742 6.740424 2.705681 2.048229 46 H 4.207424 4.672384 5.544386 2.582667 5.136411 47 H 3.481119 4.401139 6.593584 3.918719 5.940849 48 H 4.619305 3.528042 4.881537 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481078 6.442486 0.000000 9 N 9.225313 11.340941 7.628540 0.000000 10 C 1.319571 1.359510 5.769025 10.034277 0.000000 11 C 2.201634 1.320710 5.661410 11.375711 2.088905 12 C 2.435627 3.602626 3.348292 10.005542 3.475080 13 C 3.281251 4.363717 2.969708 10.016204 4.256171 14 C 4.615486 5.856807 2.477409 10.048807 5.712248 15 C 5.708834 6.853225 3.164375 10.350672 6.722711 16 C 4.748353 6.427499 1.301726 8.885641 6.007477 17 C 6.098390 8.074292 2.308077 7.753210 7.415472 18 C 5.303479 7.402560 1.381215 6.860018 6.611390 19 C 8.298989 10.466045 6.487998 1.157935 9.189742 20 C 5.692441 7.917687 2.466479 5.385868 6.926898 21 C 6.610010 8.854419 3.731792 4.830899 7.808916 22 C 7.331596 9.585832 4.877074 3.508269 8.429497 23 C 7.242168 9.464716 5.082445 2.596090 8.247748 24 C 6.414578 8.593457 4.250727 3.508515 7.415229 25 C 5.583781 7.777422 2.869309 4.832063 6.710156 26 C 3.967576 4.256074 4.434070 11.371720 4.565312 27 C 4.310258 4.309775 5.216405 11.584449 4.639170 28 C 5.374047 4.839002 6.564867 12.913089 5.452563 29 C 6.066452 5.297367 7.223491 13.976976 6.131331 30 C 5.828428 5.249854 6.683813 13.809034 6.074930 31 C 4.846281 4.746964 5.348138 12.568731 5.339802 32 H 2.099642 2.152052 6.401890 9.771633 1.080743 33 H 3.229944 2.150831 6.134024 12.303690 3.150048 34 H 3.215914 4.977432 1.977853 8.181076 4.339049 35 H 5.108564 6.101117 3.321217 10.943590 6.142778 36 H 6.974752 8.973171 3.350915 7.706357 8.280847 37 H 6.980382 9.174024 4.068999 5.637113 8.203862 38 H 8.165858 10.403351 5.836392 3.487674 9.236057 39 H 6.666055 8.739870 4.893267 3.488172 7.545979 40 H 5.160551 7.247190 2.520738 5.647836 6.257421 41 H 4.110027 4.392332 4.984848 10.808164 4.448937 42 H 7.002926 6.004028 8.298575 14.987226 6.939101 43 H 6.625219 5.927498 7.431457 14.701556 6.848180 44 H 3.264341 3.970945 4.034985 10.905898 4.128838 45 H 2.521811 4.196690 2.733843 9.136849 3.756418 46 H 5.583592 6.872001 2.968313 9.612882 6.585091 47 H 6.623974 7.853690 3.464491 10.531331 7.699992 48 H 6.029564 6.830818 4.169381 11.308694 6.893028 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339844 1.550134 0.000000 14 C 4.754952 2.547339 1.559959 0.000000 15 C 5.827347 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956868 2.518775 1.506668 2.483359 17 C 7.216329 4.762557 4.810559 3.914175 4.677908 18 C 6.681232 4.355768 4.268529 3.669722 4.344236 19 C 10.415492 8.933347 8.936728 8.922449 9.254776 20 C 7.408747 5.334208 5.287055 4.936520 5.475384 21 C 8.397886 6.367186 6.524123 6.143332 6.765168 22 C 9.284909 7.447067 7.593968 7.342797 7.879505 23 C 9.286139 7.636789 7.628240 7.536891 7.918284 24 C 8.403509 6.804580 6.607665 6.599926 6.859350 25 C 7.418958 5.607440 5.350691 5.237020 5.548711 26 C 3.205146 2.506589 1.523980 2.531173 3.006434 27 C 3.593385 3.568863 2.536984 3.623738 3.675331 28 C 4.221553 4.698875 3.806982 4.768851 4.683665 29 C 4.521241 5.054502 4.348131 5.121316 5.137272 30 C 4.213671 4.367949 3.843129 4.414485 4.679720 31 C 3.557993 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181544 6.618920 7.568532 33 H 1.081515 2.856766 3.538045 4.810390 5.840143 34 H 4.350127 2.645666 1.931016 2.509191 3.071337 35 H 4.876535 2.762283 2.165304 1.092975 2.159884 36 H 8.138763 5.719092 5.868508 4.950108 5.679097 37 H 8.633185 6.514447 6.807175 6.304189 7.042459 38 H 10.123790 8.306762 8.554069 8.274224 8.860572 39 H 8.658522 7.269062 6.956818 7.080164 7.202015 40 H 6.865659 5.126995 4.638786 4.612714 4.771576 41 H 3.907240 3.820871 2.739721 3.875049 3.818976 42 H 5.344880 6.099529 5.431068 6.173095 6.106331 43 H 4.866544 5.044453 4.688199 5.085142 5.396910 44 H 2.735788 1.091203 2.188984 2.810386 4.234232 45 H 3.311972 1.091438 2.178579 2.765563 4.189096 46 H 6.001807 4.198311 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092012 48 H 5.788120 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319307 6.777348 27 C 4.886683 7.252465 6.585222 10.595949 7.417493 28 C 6.136732 8.537699 7.935275 11.943188 8.798843 29 C 6.574811 8.974353 8.560526 12.967554 9.573613 30 C 5.854530 8.179450 7.946959 12.750071 9.092421 31 C 4.506643 6.814088 6.585688 11.490378 7.752082 32 H 6.803350 8.041427 7.146023 9.020382 7.254931 33 H 5.688017 7.593433 7.199361 11.312024 8.078408 34 H 2.488813 4.244439 3.228609 7.126989 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734851 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776328 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180331 6.336997 9.863354 6.983876 42 H 7.639941 10.041095 9.638631 13.992611 10.647016 43 H 6.488369 8.720213 8.631102 13.624530 9.850645 44 H 3.342804 5.069544 4.941387 9.816858 6.063079 45 H 2.571805 3.923442 3.505985 8.053133 4.429667 46 H 2.756897 4.791140 4.174004 8.553710 5.068469 47 H 2.695053 4.494726 4.395789 9.426829 5.581148 48 H 3.437681 5.711743 5.399113 10.229157 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086511 9.048285 7.955107 6.740179 27 C 8.738877 9.656880 9.422247 8.215532 7.123206 28 C 10.120789 11.042759 10.790442 9.565371 8.493535 29 C 10.854713 11.875761 11.752166 10.585386 9.433409 30 C 10.305479 11.423926 11.461633 10.391003 9.153367 31 C 8.942547 10.082155 10.175552 9.153893 7.886948 32 H 8.055122 8.510772 8.220223 7.432501 6.915444 33 H 9.090201 10.064943 10.129832 9.235383 8.168682 34 H 5.154727 6.041338 5.872642 4.756462 3.573451 35 H 6.798242 8.069775 8.394587 7.545733 6.169672 36 H 2.924835 4.245394 5.261211 5.280066 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129830 8.761531 7.499744 6.508677 42 H 11.934005 12.945451 12.795727 11.609571 10.477827 43 H 11.013542 12.184046 12.307446 11.285935 10.016277 44 H 7.009715 8.170502 8.489851 7.732962 6.498085 45 H 5.365015 6.456323 6.741777 6.029315 4.846836 46 H 6.425260 7.410922 7.280198 6.125143 4.893757 47 H 6.780488 7.934154 8.075845 7.110703 5.798451 48 H 7.825599 8.926430 8.915806 7.805240 6.523426 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532923 5.462878 6.244174 7.014356 7.069403 33 H 3.045294 3.540260 3.908283 3.884780 3.429502 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743042 4.022250 4.969787 5.021803 4.066062 36 H 7.287358 8.326458 9.605252 10.008535 9.167160 37 H 8.326587 9.166109 10.530094 11.147940 10.474985 38 H 10.060463 10.675847 12.061966 12.863582 12.365137 39 H 8.191652 8.269834 9.571522 10.685955 10.631863 40 H 5.930662 6.197879 7.548667 8.540469 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990772 4.917901 4.969564 4.035298 45 H 3.457257 4.471175 5.688346 6.113846 5.417632 46 H 3.347400 3.694105 4.800146 5.516440 5.289834 47 H 4.007579 4.730946 5.656621 5.990078 5.435395 48 H 2.667838 3.178189 3.938664 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375627 0.000000 33 H 2.971778 4.165240 0.000000 34 H 4.434365 4.967828 4.926373 0.000000 35 H 2.796748 7.125198 4.719856 3.514824 0.000000 36 H 7.805884 8.862635 8.517771 5.285145 5.201969 37 H 9.093471 8.520082 9.255166 5.683766 6.805539 38 H 11.009749 9.279374 10.905197 7.065392 8.938870 39 H 9.467435 7.467845 9.521410 5.037090 8.088461 40 H 7.143384 6.521191 7.581850 2.782688 5.628299 41 H 3.371846 5.124616 4.129561 3.185817 4.516367 42 H 3.388286 7.772657 4.646794 6.937084 6.028551 43 H 2.134559 7.862597 3.941954 6.556737 4.534208 44 H 2.799894 5.165124 2.693935 3.631325 2.579785 45 H 4.099205 4.604736 3.798463 2.526322 3.094648 46 H 4.288397 7.320200 6.177649 2.623579 3.062939 47 H 4.442000 8.546108 6.759287 3.893378 2.514761 48 H 3.111585 7.776564 5.647262 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709091 2.464153 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298222 4.959740 2.479162 0.000000 41 H 8.257104 8.866399 10.171777 7.449327 5.535831 42 H 11.070747 12.231024 13.937617 11.671125 9.565557 43 H 9.656042 11.097353 13.092047 11.581042 9.260708 44 H 5.955540 7.009226 8.973116 8.261359 6.070389 45 H 4.829137 5.474894 7.277776 6.601037 4.538381 46 H 5.804347 6.860897 8.438120 6.353273 4.009164 47 H 5.388512 6.968770 8.867415 7.527472 5.133025 48 H 6.710709 8.105403 9.918127 8.070728 5.680606 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966884 4.506967 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522591 6.479427 6.126631 4.755403 4.377773 47 H 4.895916 6.910538 6.020040 4.915168 4.848637 48 H 3.518305 5.183452 4.621832 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902789324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1638 131. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 1 cycles NFock= 1 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000002910 -0.000001257 2 9 -0.000000997 -0.000001335 -0.000000287 3 9 0.000001047 0.000002879 0.000000920 4 8 0.000000414 0.000000881 0.000000258 5 7 -0.000001871 0.000001014 0.000000671 6 7 -0.000002166 0.000001425 0.000001335 7 7 -0.000003089 0.000002127 0.000001392 8 7 0.000000570 -0.000000918 -0.000000434 9 7 0.000001305 0.000001214 0.000000144 10 6 -0.000002516 0.000002103 0.000001797 11 6 -0.000002571 0.000001119 0.000001196 12 6 -0.000001463 -0.000000292 0.000000273 13 6 -0.000000056 -0.000000027 0.000000012 14 6 0.000000516 -0.000001109 -0.000000612 15 6 0.000001857 -0.000000871 -0.000000868 16 6 0.000000404 -0.000001506 -0.000000789 17 6 0.000000279 -0.000002628 -0.000001135 18 6 0.000000499 -0.000001514 -0.000000703 19 6 0.000001177 0.000000780 0.000000056 20 6 0.000000602 -0.000000888 -0.000000588 21 6 0.000000291 -0.000001288 -0.000000683 22 6 0.000000415 -0.000000741 -0.000000423 23 6 0.000000920 0.000000232 -0.000000203 24 6 0.000001321 0.000000605 -0.000000153 25 6 0.000001080 0.000000072 -0.000000236 26 6 -0.000000039 0.000000384 0.000000203 27 6 0.000000507 0.000001491 0.000000482 28 6 0.000000518 0.000001824 0.000000593 29 6 0.000000053 0.000001153 0.000000461 30 6 -0.000000459 0.000000055 0.000000157 31 6 -0.000000464 -0.000000265 0.000000008 32 1 -0.000002738 0.000002935 0.000001996 33 1 -0.000002458 0.000000735 0.000001132 34 1 0.000000494 0.000000550 0.000000069 35 1 0.000000108 -0.000001740 -0.000000750 36 1 0.000000020 -0.000003268 -0.000001340 37 1 -0.000000230 -0.000002177 -0.000000834 38 1 0.000000099 -0.000001199 -0.000000529 39 1 0.000001794 0.000001497 0.000000134 40 1 0.000001494 0.000000501 -0.000000191 41 1 0.000000857 0.000002022 0.000000591 42 1 0.000000113 0.000001476 0.000000577 43 1 -0.000000812 -0.000000485 0.000000025 44 1 -0.000001823 -0.000000904 0.000000137 45 1 -0.000001478 -0.000000566 0.000000183 46 1 0.000002249 -0.000000190 -0.000000708 47 1 0.000002269 -0.000001634 -0.000001291 48 1 0.000001922 -0.000000616 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000140 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.41D-11 DEPred=-2.94D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 8.87D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.87274540D-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: 0.27354 0.72646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 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-0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D97 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 0.00000 3.13785 D100 0.00419 0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 -0.00000 0.00000 -0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.044888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947820 6.665228 2 9 0 -2.011085 10.803292 2.889617 3 9 0 2.350934 9.528683 -0.056988 4 8 0 1.107013 8.410704 4.442775 5 7 0 1.133990 11.171124 5.057325 6 7 0 2.182983 10.901967 5.860198 7 7 0 2.700891 12.556633 4.412179 8 7 0 -0.483138 7.355955 6.490740 9 7 0 3.712766 4.224481 12.038971 10 6 0 3.095341 11.756934 5.438414 11 6 0 1.461340 12.153711 4.199006 12 6 0 -0.086784 10.393098 5.138055 13 6 0 -0.044955 9.172883 4.182941 14 6 0 -1.330285 8.308143 4.366303 15 6 0 -1.303734 7.079563 3.447141 16 6 0 -1.463342 7.861022 5.798932 17 6 0 -2.194670 7.256132 8.036027 18 6 0 -0.876020 7.013157 7.769758 19 6 0 2.938089 4.697833 11.320202 20 6 0 0.107445 6.424294 8.696808 21 6 0 -0.143009 6.371719 10.074293 22 6 0 0.779595 5.803414 10.938319 23 6 0 1.975744 5.285395 10.427480 24 6 0 2.242372 5.339982 9.055135 25 6 0 1.310127 5.907377 8.199177 26 6 0 0.061343 9.664372 2.744312 27 6 0 1.175571 9.352827 1.966136 28 6 0 1.266264 9.841964 0.672080 29 6 0 0.287217 10.640516 0.103485 30 6 0 -0.829291 10.957351 0.870822 31 6 0 -0.919825 10.467439 2.162858 32 1 0 4.075953 11.809874 5.889638 33 1 0 0.773212 12.537892 3.458359 34 1 0 0.973106 7.974697 5.303979 35 1 0 -2.195472 8.928508 4.118933 36 1 0 -2.751171 7.051716 8.938615 37 1 0 -1.057098 6.792209 10.479412 38 1 0 0.584374 5.765849 12.003946 39 1 0 3.171329 4.937228 8.667594 40 1 0 1.505748 5.947130 7.133912 41 1 0 1.965752 8.735907 2.374024 42 1 0 0.400660 11.001991 -0.911398 43 1 0 -1.628457 11.578201 0.483457 44 1 0 -0.935171 11.038188 4.903916 45 1 0 -0.171152 10.053148 6.171764 46 1 0 -0.415888 6.478995 3.655728 47 1 0 -2.191674 6.465500 3.611387 48 1 0 -1.283271 7.386190 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226029 4.800530 0.000000 5 N 5.455324 3.837415 5.507700 2.828130 0.000000 6 N 5.988024 5.140457 6.076776 3.061567 1.348124 7 N 7.641813 5.253106 5.409658 4.441859 2.188842 8 N 2.555499 5.214101 7.458248 2.799149 4.384667 9 N 9.343795 12.639379 13.277853 9.056302 10.180831 10 C 7.260730 5.786311 5.976511 4.017711 2.082139 11 C 6.583826 3.949161 5.078940 3.767635 1.345119 12 C 4.072394 2.987754 5.803288 2.416289 1.449872 13 C 4.022145 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723331 3.831101 5.624385 2.928297 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272340 17 C 1.716941 6.253126 9.556354 5.014540 5.939681 18 C 2.539520 6.282458 8.831708 4.117569 5.355943 19 C 8.188670 11.525872 12.374261 8.027282 9.185963 20 C 3.984497 7.575438 9.555073 4.800183 6.068940 21 C 4.696626 8.645700 10.900873 6.118334 7.059390 22 C 6.071653 9.877666 11.715098 7.006944 7.970195 23 C 6.755329 10.156839 11.316817 6.807272 8.011799 24 C 6.293537 9.271099 10.029347 5.656169 7.156342 25 C 4.977571 7.949331 9.075318 4.518678 6.132641 26 C 5.240889 2.369222 3.620487 2.355819 2.961571 27 C 6.417435 3.620973 2.346366 2.650667 3.586556 28 C 7.575782 4.072179 1.343947 4.036335 4.584161 29 C 7.801996 3.615414 2.349650 4.947076 5.053622 30 C 6.869151 2.344334 3.607736 4.795158 4.628928 31 C 5.549277 1.353449 4.062862 3.679164 3.618185 32 H 8.066237 6.860420 6.598627 4.739449 3.123442 33 H 6.731435 3.329356 4.888988 4.256075 2.134223 34 H 4.164953 4.768176 5.749196 0.974528 3.209964 35 H 2.834520 2.249451 6.202285 3.358483 4.122526 36 H 2.452789 7.156286 10.634271 6.078241 6.865014 37 H 4.417690 8.637353 11.406958 6.613916 7.305805 38 H 6.771036 10.732346 12.757186 8.027435 8.818992 39 H 7.120632 9.728985 9.893071 5.845985 7.486405 40 H 4.918570 7.346051 8.077803 3.670205 5.633874 41 H 6.582426 4.511668 2.585862 2.263386 3.717824 42 H 8.834455 4.505964 2.589252 5.990065 6.015982 43 H 7.292121 2.556657 4.508675 5.761252 5.358833 44 H 4.094482 2.295685 6.139027 3.359589 2.079094 45 H 3.531353 3.836739 6.740425 2.705685 2.048229 46 H 4.207426 4.672379 5.544381 2.582668 5.136407 47 H 3.481120 4.401137 6.593585 3.918719 5.940848 48 H 4.619304 3.528036 4.881541 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442477 0.000000 9 N 9.225306 11.340926 7.628539 0.000000 10 C 1.319571 1.359510 5.769014 10.034261 0.000000 11 C 2.201634 1.320710 5.661405 11.375704 2.088905 12 C 2.435627 3.602626 3.348297 10.005550 3.475080 13 C 3.281254 4.363712 2.969709 10.016204 4.256170 14 C 4.615484 5.856804 2.477409 10.048805 5.712245 15 C 5.708836 6.853219 3.164374 10.350667 6.722709 16 C 4.748345 6.427494 1.301726 8.885641 6.007469 17 C 6.098376 8.074287 2.308077 7.753210 7.415459 18 C 5.303467 7.402551 1.381215 6.860018 6.611376 19 C 8.298982 10.466030 6.487998 1.157935 9.189726 20 C 5.692431 7.917676 2.466478 5.385868 6.926883 21 C 6.609990 8.854403 3.731791 4.830899 7.808893 22 C 7.331579 9.585815 4.877073 3.508269 8.429474 23 C 7.242160 9.464702 5.082445 2.596090 8.247732 24 C 6.414579 8.593447 4.250727 3.508515 7.415221 25 C 5.583782 7.777414 2.869309 4.832063 6.710150 26 C 3.967587 4.256074 4.434069 11.371718 4.565320 27 C 4.310271 4.309768 5.216403 11.584442 4.639177 28 C 5.374062 4.838999 6.564865 12.913082 5.452574 29 C 6.066468 5.297373 7.223490 13.976971 6.131347 30 C 5.828442 5.249867 6.683813 13.809032 6.074946 31 C 4.846292 4.746973 5.348139 12.568732 5.339814 32 H 2.099642 2.152052 6.401877 9.771611 1.080743 33 H 3.229944 2.150831 6.134022 12.303685 3.150048 34 H 3.215912 4.977417 1.977850 8.181074 4.339040 35 H 5.108563 6.101119 3.321217 10.943589 6.142778 36 H 6.974737 8.973166 3.350915 7.706357 8.280832 37 H 6.980356 9.174006 4.068998 5.637113 8.203834 38 H 8.165836 10.403332 5.836391 3.487675 9.236030 39 H 6.666064 8.739863 4.893267 3.488172 7.545977 40 H 5.160562 7.247187 2.520739 5.647836 6.257423 41 H 4.110038 4.392317 4.984845 10.808155 4.448939 42 H 7.002942 6.004036 8.298574 14.987220 6.939119 43 H 6.625233 5.927515 7.431458 14.701556 6.848198 44 H 3.264340 3.970948 4.034995 10.905912 4.128839 45 H 2.521808 4.196690 2.733849 9.136864 3.756416 46 H 5.583592 6.871988 2.968312 9.612876 6.585085 47 H 6.623973 7.853685 3.464488 10.531322 7.699989 48 H 6.029570 6.830816 4.169380 11.308690 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216330 4.762560 4.810559 3.914175 4.677907 18 C 6.681229 4.355773 4.268530 3.669722 4.344234 19 C 10.415486 8.933355 8.936729 8.922448 9.254771 20 C 7.408743 5.334215 5.287056 4.936520 5.475381 21 C 8.397878 6.367189 6.524122 6.143331 6.765166 22 C 9.284901 7.447071 7.593967 7.342796 7.879503 23 C 9.286133 7.636797 7.628241 7.536890 7.918280 24 C 8.403506 6.804591 6.607668 6.599925 6.859345 25 C 7.418956 5.607451 5.350694 5.237020 5.548705 26 C 3.205142 2.506589 1.523979 2.531173 3.006433 27 C 3.593372 3.568862 2.536984 3.623738 3.675331 28 C 4.221544 4.698874 3.806982 4.768852 4.683664 29 C 4.521240 5.054502 4.348131 5.121317 5.137270 30 C 4.213678 4.367949 3.843130 4.414486 4.679717 31 C 3.557999 3.090515 2.553822 3.112267 3.643415 32 H 3.132516 4.460998 5.181545 6.618918 7.568530 33 H 1.081515 2.856766 3.538036 4.810388 5.840135 34 H 4.350115 2.645668 1.931017 2.509190 3.071337 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138765 5.719095 5.868509 4.950108 5.679097 37 H 8.633176 6.514445 6.807171 6.304188 7.042459 38 H 10.123781 8.306764 8.554066 8.274223 8.860570 39 H 8.658520 7.269076 6.956822 7.080163 7.202008 40 H 6.865660 5.127010 4.638792 4.612713 4.771569 41 H 3.907221 3.820870 2.739721 3.875050 3.818978 42 H 5.344879 6.099528 5.431068 6.173096 6.106330 43 H 4.866555 5.044454 4.688200 5.085143 5.396907 44 H 2.735791 1.091203 2.188983 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001795 4.198310 2.769943 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024241 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319306 6.777347 27 C 4.886682 7.252464 6.585220 10.595943 7.417489 28 C 6.136732 8.537699 7.935273 11.943181 8.798840 29 C 6.574812 8.974354 8.560526 12.967550 9.573612 30 C 5.854531 8.179452 7.946960 12.750070 9.092422 31 C 4.506645 6.814090 6.585690 11.490379 7.752084 32 H 6.803340 8.041409 7.146004 9.020359 7.254910 33 H 5.688019 7.593441 7.199363 11.312020 8.078408 34 H 2.488811 4.244435 3.228606 7.126986 3.829413 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488710 1.079882 2.209956 6.601546 2.936633 37 H 4.818121 2.734854 2.724670 4.588557 2.160833 38 H 6.861858 5.068374 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776327 4.027455 2.685803 4.597540 2.150716 41 H 4.924845 7.180328 6.336993 9.863345 6.983871 42 H 7.639942 10.041096 9.638630 13.992606 10.647014 43 H 6.488370 8.720217 8.631105 13.624531 9.850647 44 H 3.342813 5.069556 4.941399 9.816872 6.063093 45 H 2.571803 3.923442 3.505990 8.053148 4.429677 46 H 2.756897 4.791141 4.174003 8.553705 5.068467 47 H 2.695051 4.494724 4.395785 9.426820 5.581142 48 H 3.437681 5.711743 5.399112 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038155 9.086508 9.048284 7.955107 6.740179 27 C 8.738871 9.656873 9.422241 8.215528 7.123204 28 C 10.120783 11.042753 10.790436 9.565367 8.493531 29 C 10.854710 11.875758 11.752162 10.585383 9.433407 30 C 10.305479 11.423926 11.461633 10.391003 9.153367 31 C 8.942548 10.082156 10.175553 9.153895 7.886950 32 H 8.055091 8.510741 8.220201 7.432489 6.915434 33 H 9.090200 10.064941 10.129829 9.235380 8.168681 34 H 5.154721 6.041333 5.872639 4.756462 3.573452 35 H 6.798242 8.069775 8.394587 7.545733 6.169672 36 H 2.924837 4.245395 5.261211 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326487 9.129821 8.761523 7.499738 6.508673 42 H 11.934002 12.945447 12.795723 11.609567 10.477824 43 H 11.013544 12.184048 12.307448 11.285936 10.016279 44 H 7.009726 8.170514 8.489865 7.732978 6.498101 45 H 5.365020 6.456330 6.741791 6.029333 4.846854 46 H 6.425259 7.410920 7.280194 6.125137 4.893752 47 H 6.780485 7.934149 8.075837 7.110692 5.798441 48 H 7.825598 8.926429 8.915803 7.805236 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462889 6.244191 7.014377 7.069422 33 H 3.045281 3.540234 3.908257 3.884765 3.429500 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287358 8.326457 9.605252 10.008537 9.167164 37 H 8.326583 9.166103 10.530088 11.147937 10.474985 38 H 10.060460 10.675840 12.061959 12.863578 12.365136 39 H 8.191653 8.269831 9.571517 10.685952 10.631863 40 H 5.930664 6.197878 7.548665 8.540468 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347395 3.694100 4.800141 5.516434 5.289828 47 H 4.007579 4.730946 5.656622 5.990079 5.435395 48 H 2.667838 3.178192 3.938666 4.280924 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971778 4.165241 0.000000 34 H 4.434365 4.967820 4.926360 0.000000 35 H 2.796750 7.125197 4.719861 3.514823 0.000000 36 H 7.805887 8.862615 8.517782 5.285141 5.201970 37 H 9.093471 8.520046 9.255165 5.683758 6.805539 38 H 11.009749 9.279338 10.905195 7.065386 8.938870 39 H 9.467437 7.467841 9.521407 5.037093 8.088461 40 H 7.143386 6.521191 7.581849 2.782694 5.628299 41 H 3.371846 5.124623 4.129530 3.185815 4.516369 42 H 3.388286 7.772680 4.646780 6.937083 6.028554 43 H 2.134558 7.862617 3.941961 6.556737 4.534210 44 H 2.799890 5.165124 2.693941 3.631329 2.579788 45 H 4.099204 4.604734 3.798466 2.526328 3.094641 46 H 4.288391 7.320196 6.177633 2.623578 3.062939 47 H 4.442000 8.546105 6.759283 3.893376 2.514762 48 H 3.111581 7.776570 5.647252 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304622 0.000000 38 H 4.709094 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753780 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866391 10.171766 7.449322 5.535829 42 H 11.070749 12.231021 13.937613 11.671121 9.565556 43 H 9.656047 11.097355 13.092048 11.581043 9.260710 44 H 5.955553 7.009234 8.973126 8.261376 6.070406 45 H 4.829136 5.474892 7.277780 6.601059 4.538403 46 H 5.804348 6.860898 8.438119 6.353265 4.009156 47 H 5.388510 6.968770 8.867412 7.527459 5.133012 48 H 6.710708 8.105403 9.918126 8.070722 5.680600 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522588 6.479420 6.126624 4.755404 4.377774 47 H 4.895918 6.910539 6.020040 4.915171 4.848635 48 H 3.518310 5.183450 4.621827 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904573882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2938 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2883 1736. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 -0.000002929 -0.000001224 2 9 -0.000000939 -0.000001342 -0.000000249 3 9 0.000001037 0.000002850 0.000000858 4 8 0.000000469 0.000000778 0.000000239 5 7 -0.000001818 0.000000763 0.000000808 6 7 -0.000002085 0.000001232 0.000001051 7 7 -0.000002935 0.000002302 0.000001700 8 7 0.000000626 -0.000000936 -0.000000487 9 7 0.000001331 0.000001224 0.000000236 10 6 -0.000002634 0.000002238 0.000001628 11 6 -0.000002490 0.000001210 0.000001272 12 6 -0.000001565 -0.000000287 0.000000315 13 6 -0.000000050 0.000000007 0.000000016 14 6 0.000000512 -0.000001114 -0.000000608 15 6 0.000001829 -0.000000863 -0.000000872 16 6 0.000000358 -0.000001485 -0.000000780 17 6 0.000000172 -0.000002583 -0.000001130 18 6 0.000000448 -0.000001523 -0.000000726 19 6 0.000001004 0.000000876 -0.000000169 20 6 0.000000610 -0.000000877 -0.000000598 21 6 0.000000169 -0.000001458 -0.000000584 22 6 0.000000412 -0.000000908 -0.000000449 23 6 0.000001019 0.000000178 -0.000000141 24 6 0.000001410 0.000000736 -0.000000006 25 6 0.000001263 0.000000205 -0.000000277 26 6 -0.000000100 0.000000425 0.000000152 27 6 0.000000501 0.000001461 0.000000415 28 6 0.000000525 0.000001810 0.000000664 29 6 0.000000028 0.000001187 0.000000451 30 6 -0.000000407 0.000000110 0.000000140 31 6 -0.000000484 -0.000000303 0.000000047 32 1 -0.000002792 0.000002919 0.000001955 33 1 -0.000002563 0.000000803 0.000001072 34 1 0.000000486 0.000000574 0.000000099 35 1 0.000000123 -0.000001748 -0.000000748 36 1 0.000000036 -0.000003260 -0.000001347 37 1 -0.000000272 -0.000002268 -0.000000848 38 1 0.000000032 -0.000001273 -0.000000549 39 1 0.000001830 0.000001587 0.000000120 40 1 0.000001533 0.000000573 -0.000000179 41 1 0.000000841 0.000001997 0.000000582 42 1 0.000000112 0.000001482 0.000000577 43 1 -0.000000810 -0.000000461 0.000000037 44 1 -0.000001842 -0.000000926 0.000000190 45 1 -0.000001447 -0.000000545 0.000000158 46 1 0.000002244 -0.000000213 -0.000000706 47 1 0.000002276 -0.000001611 -0.000001309 48 1 0.000001930 -0.000000619 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001241 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 0.000000059 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.23D-11 DEPred=-3.04D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.96765690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85722 0.14278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.775732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947825 6.665226 2 9 0 -2.011076 10.803296 2.889630 3 9 0 2.350930 9.528687 -0.056995 4 8 0 1.107019 8.410691 4.442769 5 7 0 1.133994 11.171122 5.057317 6 7 0 2.183008 10.901958 5.860161 7 7 0 2.700865 12.556664 4.412168 8 7 0 -0.483138 7.355946 6.490738 9 7 0 3.712751 4.224480 12.038985 10 6 0 3.095347 11.756946 5.438376 11 6 0 1.461314 12.153732 4.199013 12 6 0 -0.086772 10.393084 5.138061 13 6 0 -0.044947 9.172875 4.182941 14 6 0 -1.330279 8.308136 4.366300 15 6 0 -1.303729 7.079556 3.447138 16 6 0 -1.463339 7.861017 5.798929 17 6 0 -2.194669 7.256139 8.036027 18 6 0 -0.876021 7.013155 7.769758 19 6 0 2.938078 4.697831 11.320213 20 6 0 0.107442 6.424291 8.696810 21 6 0 -0.143014 6.371720 10.074296 22 6 0 0.779586 5.803415 10.938324 23 6 0 1.975736 5.285393 10.427488 24 6 0 2.242366 5.339976 9.055143 25 6 0 1.310124 5.907372 8.199182 26 6 0 0.061348 9.664370 2.744314 27 6 0 1.175573 9.352825 1.966132 28 6 0 1.266264 9.841968 0.672079 29 6 0 0.287217 10.640527 0.103491 30 6 0 -0.829288 10.957361 0.870832 31 6 0 -0.919819 10.467443 2.162867 32 1 0 4.075968 11.809886 5.889579 33 1 0 0.773164 12.537922 3.458391 34 1 0 0.973114 7.974683 5.303973 35 1 0 -2.195465 8.928502 4.118928 36 1 0 -2.751170 7.051730 8.938617 37 1 0 -1.057103 6.792212 10.479412 38 1 0 0.584364 5.765853 12.003950 39 1 0 3.171323 4.937219 8.667605 40 1 0 1.505747 5.947121 7.133918 41 1 0 1.965753 8.735900 2.374015 42 1 0 0.400657 11.002006 -0.911391 43 1 0 -1.628452 11.578216 0.483473 44 1 0 -0.935167 11.038169 4.903937 45 1 0 -0.171123 10.053128 6.171769 46 1 0 -0.415887 6.478983 3.655729 47 1 0 -2.191673 6.465496 3.611380 48 1 0 -1.283259 7.386183 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828564 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660340 4.226028 4.800532 0.000000 5 N 5.455321 3.837398 5.507696 2.828141 0.000000 6 N 5.988040 5.140440 6.076743 3.061563 1.348124 7 N 7.641809 5.253075 5.409668 4.441889 2.188842 8 N 2.555500 5.214096 7.458254 2.799154 4.384676 9 N 9.343795 12.639372 13.277873 9.056307 10.180841 10 C 7.260741 5.786286 5.976487 4.017724 2.082138 11 C 6.583812 3.949133 5.078965 3.767665 1.345119 12 C 4.072385 2.987752 5.803290 2.416289 1.449873 13 C 4.022142 2.862968 4.883020 1.405511 2.479401 14 C 2.842661 2.978231 5.882736 2.440653 3.840161 15 C 3.723335 3.831109 5.624386 2.928294 5.027532 16 C 1.734084 4.173852 7.184819 2.957711 4.272344 17 C 1.716941 6.253113 9.556357 5.014543 5.939680 18 C 2.539520 6.282449 8.831715 4.117574 5.355949 19 C 8.188670 11.525864 12.374279 8.027287 9.185972 20 C 3.984497 7.575430 9.555083 4.800188 6.068947 21 C 4.696625 8.645689 10.900883 6.118339 7.059397 22 C 6.071652 9.877655 11.715111 7.006949 7.970203 23 C 6.755329 10.156831 11.316833 6.807277 8.011808 24 C 6.293538 9.271094 10.029365 5.656174 7.156352 25 C 4.977572 7.949326 9.075333 4.518683 6.132651 26 C 5.240885 2.369221 3.620487 2.355821 2.961563 27 C 6.417433 3.620973 2.346366 2.650669 3.586552 28 C 7.575778 4.072179 1.343947 4.036337 4.584153 29 C 7.801989 3.615414 2.349650 4.947078 5.053609 30 C 6.869142 2.344334 3.607736 4.795159 4.628912 31 C 5.549268 1.353449 4.062862 3.679165 3.618170 32 H 8.066256 6.860395 6.598588 4.739456 3.123442 33 H 6.731407 3.329325 4.889047 4.256113 2.134223 34 H 4.164957 4.768174 5.749199 0.974528 3.209975 35 H 2.834519 2.249450 6.202279 3.358483 4.122525 36 H 2.452789 7.156272 10.634274 6.078244 6.865011 37 H 4.417688 8.637340 11.406965 6.613921 7.305811 38 H 6.771034 10.732333 12.757198 8.027441 8.818999 39 H 7.120633 9.728983 9.893092 5.845989 7.486417 40 H 4.918573 7.346050 8.077820 3.670209 5.633884 41 H 6.582427 4.511668 2.585862 2.263388 3.717827 42 H 8.834448 4.505964 2.589252 5.990067 6.015968 43 H 7.292110 2.556657 4.508675 5.761253 5.358813 44 H 4.094453 2.295686 6.139040 3.359590 2.079093 45 H 3.531357 3.836745 6.740422 2.705677 2.048230 46 H 4.207428 4.672389 5.544393 2.582667 5.136414 47 H 3.481128 4.401141 6.593584 3.918719 5.940850 48 H 4.619310 3.528049 4.881535 3.307594 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481090 6.442499 0.000000 9 N 9.225329 11.340968 7.628539 0.000000 10 C 1.319571 1.359510 5.769040 10.034305 0.000000 11 C 2.201634 1.320710 5.661417 11.375727 2.088905 12 C 2.435627 3.602626 3.348291 10.005539 3.475081 13 C 3.281247 4.363721 2.969709 10.016204 4.256170 14 C 4.615487 5.856809 2.477408 10.048806 5.712250 15 C 5.708832 6.853230 3.164373 10.350670 6.722712 16 C 4.748360 6.427504 1.301726 8.885641 6.007485 17 C 6.098397 8.074291 2.308077 7.753209 7.415479 18 C 5.303490 7.402568 1.381215 6.860018 6.611403 19 C 8.299006 10.466070 6.487998 1.157935 9.189769 20 C 5.692456 7.917701 2.466479 5.385867 6.926917 21 C 6.610020 8.854427 3.731792 4.830898 7.808930 22 C 7.331608 9.585844 4.877073 3.508269 8.429514 23 C 7.242185 9.464738 5.082445 2.596090 8.247773 24 C 6.414599 8.593488 4.250727 3.508515 7.415260 25 C 5.583802 7.777450 2.869309 4.832063 6.710186 26 C 3.967565 4.256072 4.434071 11.371722 4.565303 27 C 4.310244 4.309778 5.216408 11.584454 4.639160 28 C 5.374030 4.839000 6.564869 12.913096 5.452547 29 C 6.066434 5.297355 7.223493 13.976980 6.131312 30 C 5.828413 5.249838 6.683813 13.809035 6.074911 31 C 4.846269 4.746951 5.348137 12.568731 5.339788 32 H 2.099642 2.152052 6.401908 9.771669 1.080743 33 H 3.229944 2.150831 6.134028 12.303703 3.150047 34 H 3.215918 4.977448 1.977856 8.181078 4.339060 35 H 5.108566 6.101114 3.321217 10.943590 6.142778 36 H 6.974759 8.973167 3.350915 7.706356 8.280852 37 H 6.980388 9.174022 4.068998 5.637112 8.203869 38 H 8.165868 10.403358 5.836392 3.487674 9.236071 39 H 6.666080 8.739909 4.893268 3.488173 7.546016 40 H 5.160576 7.247226 2.520740 5.647836 6.257455 41 H 4.110015 4.392345 4.984852 10.808171 4.448933 42 H 7.002907 6.004015 8.298577 14.987231 6.939080 43 H 6.625204 5.927477 7.431456 14.701556 6.848159 44 H 3.264343 3.970943 4.034977 10.905889 4.128839 45 H 2.521814 4.196690 2.733841 9.136840 3.756419 46 H 5.583591 6.872011 2.968309 9.612878 6.585095 47 H 6.623975 7.853693 3.464491 10.531330 7.699995 48 H 6.029557 6.830820 4.169379 11.308691 6.893023 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339849 1.550134 0.000000 14 C 4.754954 2.547339 1.559959 0.000000 15 C 5.827352 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956865 2.518775 1.506667 2.483360 17 C 7.216322 4.762548 4.810556 3.914175 4.677911 18 C 6.681234 4.355762 4.268528 3.669721 4.344236 19 C 10.415507 8.933344 8.936728 8.922448 9.254774 20 C 7.408754 5.334204 5.287055 4.936520 5.475384 21 C 8.397885 6.367177 6.524120 6.143331 6.765168 22 C 9.284912 7.447059 7.593966 7.342797 7.879505 23 C 9.286151 7.636785 7.628240 7.536890 7.918282 24 C 8.403530 6.804581 6.607668 6.599926 6.859348 25 C 7.418978 5.607441 5.350694 5.237021 5.548708 26 C 3.205149 2.506589 1.523980 2.531173 3.006436 27 C 3.593395 3.568863 2.536985 3.623737 3.675332 28 C 4.221560 4.698875 3.806982 4.768851 4.683667 29 C 4.521239 5.054502 4.348131 5.121316 5.137275 30 C 4.213662 4.367949 3.843130 4.414485 4.679724 31 C 3.557985 3.090514 2.553822 3.112266 3.643421 32 H 3.132516 4.460999 5.181543 6.618923 7.568532 33 H 1.081515 2.856766 3.538054 4.810391 5.840151 34 H 4.350141 2.645665 1.931016 2.509191 3.071335 35 H 4.876531 2.762285 2.165304 1.092975 2.159884 36 H 8.138752 5.719082 5.868505 4.950108 5.679102 37 H 8.633176 6.514434 6.807170 6.304188 7.042461 38 H 10.123788 8.306752 8.554065 8.274223 8.860572 39 H 8.658551 7.269066 6.956823 7.080164 7.202011 40 H 6.865687 5.127001 4.638793 4.612715 4.771572 41 H 3.907257 3.820872 2.739721 3.875049 3.818976 42 H 5.344876 6.099528 5.431069 6.173095 6.106335 43 H 4.866530 5.044453 4.688199 5.085142 5.396915 44 H 2.735785 1.091203 2.188984 2.810382 4.234231 45 H 3.311971 1.091438 2.178579 2.765566 4.189097 46 H 6.001818 4.198310 2.769946 2.164907 1.091999 47 H 6.785694 4.710341 3.502143 2.169614 1.092012 48 H 5.788124 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539931 4.939389 3.765114 2.454975 2.421166 25 C 4.155724 3.758905 2.487246 3.722104 1.400458 26 C 3.861014 6.236298 5.758706 10.319309 6.777348 27 C 4.886684 7.252465 6.585224 10.595953 7.417496 28 C 6.136733 8.537699 7.935277 11.943194 8.798846 29 C 6.574811 8.974350 8.560526 12.967558 9.573615 30 C 5.854529 8.179445 7.946957 12.750071 9.092421 31 C 4.506642 6.814083 6.585686 11.490378 7.752081 32 H 6.803360 8.041439 7.146041 9.020417 7.254956 33 H 5.688014 7.593419 7.199358 11.312035 8.078410 34 H 2.488816 4.244440 3.228612 7.126990 3.829419 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601544 2.936633 37 H 4.818121 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185304 5.879639 4.636446 2.673582 3.405819 40 H 3.776329 4.027457 2.685803 4.597539 2.150717 41 H 4.924848 7.180333 6.337000 9.863360 6.983881 42 H 7.639941 10.041092 9.638631 13.992615 10.647018 43 H 6.488366 8.720207 8.631099 13.624530 9.850643 44 H 3.342794 5.069525 4.941373 9.816848 6.063067 45 H 2.571805 3.923435 3.505979 8.053124 4.429660 46 H 2.756896 4.791142 4.174003 8.553706 5.068467 47 H 2.695054 4.494733 4.395791 9.426828 5.581149 48 H 3.437681 5.711747 5.399113 10.229154 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038155 9.086509 9.048287 7.955111 6.740183 27 C 8.738877 9.656881 9.422251 8.215540 7.123213 28 C 10.120789 11.042760 10.790447 9.565379 8.493542 29 C 10.854711 11.875761 11.752169 10.585393 9.433415 30 C 10.305475 11.423923 11.461634 10.391007 9.153370 31 C 8.942543 10.082152 10.175551 9.153896 7.886951 32 H 8.055142 8.510797 8.220256 7.432539 6.915479 33 H 9.090194 10.064941 10.129841 9.235401 8.168698 34 H 5.154727 6.041339 5.872644 4.756466 3.573456 35 H 6.798242 8.069774 8.394587 7.545733 6.169672 36 H 2.924835 4.245393 5.261210 5.280065 4.283740 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155886 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129833 8.761537 7.499753 6.508686 42 H 11.934004 12.945451 12.795731 11.609578 10.477833 43 H 11.013537 12.184042 12.307446 11.285938 10.016280 44 H 7.009698 8.170487 8.489841 7.732958 6.498081 45 H 5.365004 6.456311 6.741769 6.029310 4.846833 46 H 6.425259 7.410920 7.280195 6.125139 4.893753 47 H 6.780492 7.934157 8.075845 7.110700 5.798449 48 H 7.825599 8.926430 8.915804 7.805236 6.523423 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532911 5.462863 6.244153 7.014332 7.069381 33 H 3.045307 3.540284 3.908305 3.884792 3.429502 34 H 3.199721 3.616828 5.002713 5.884062 5.638950 35 H 2.743041 4.022248 4.969784 5.021800 4.066059 36 H 7.287355 8.326457 9.605251 10.008532 9.167155 37 H 8.326582 9.166107 10.530091 11.147935 10.474978 38 H 10.060460 10.675847 12.061966 12.863580 12.365132 39 H 8.191659 8.269845 9.571533 10.685964 10.631870 40 H 5.930670 6.197890 7.548678 8.540478 8.353510 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746696 3.990777 4.917908 4.969570 4.035303 45 H 3.457257 4.471174 5.688344 6.113846 5.417633 46 H 3.347405 3.694110 4.800153 5.516448 5.289841 47 H 4.007580 4.730946 5.656622 5.990080 5.435397 48 H 2.667839 3.178188 3.938664 4.280928 3.910830 31 32 33 34 35 31 C 0.000000 32 H 6.375612 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967839 4.926388 0.000000 35 H 2.796746 7.125198 4.719849 3.514825 0.000000 36 H 7.805878 8.862647 8.517753 5.285146 5.201969 37 H 9.093464 8.520097 9.255150 5.683765 6.805538 38 H 11.009743 9.279396 10.905190 7.065392 8.938869 39 H 9.467441 7.467889 9.521437 5.037096 8.088462 40 H 7.143390 6.521229 7.581875 2.782697 5.628300 41 H 3.371846 5.124606 4.129590 3.185818 4.516365 42 H 3.388286 7.772630 4.646805 6.937085 6.028548 43 H 2.134558 7.862573 3.941945 6.556737 4.534205 44 H 2.799898 5.165125 2.693930 3.631323 2.579783 45 H 4.099207 4.604738 3.798460 2.526317 3.094656 46 H 4.288402 7.320203 6.177663 2.623576 3.062939 47 H 4.442001 8.546111 6.759291 3.893378 2.514760 48 H 3.111590 7.776558 5.647271 3.725134 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294484 4.960165 4.302348 0.000000 40 H 4.753782 4.298222 4.959741 2.479162 0.000000 41 H 8.257105 8.866399 10.171778 7.449339 5.535843 42 H 11.070744 12.231019 13.937615 11.671135 9.565567 43 H 9.656035 11.097344 13.092040 11.581048 9.260715 44 H 5.955519 7.009204 8.973098 8.261358 6.070390 45 H 4.829128 5.474881 7.277763 6.601035 4.538382 46 H 5.804351 6.860897 8.438119 6.353267 4.009158 47 H 5.388521 6.968777 8.867419 7.527467 5.133020 48 H 6.710713 8.105404 9.918127 8.070723 5.680601 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485118 5.966890 4.506971 0.000000 45 H 4.552391 7.169272 6.066828 1.778052 0.000000 46 H 3.522594 6.479435 6.126638 4.755402 4.377771 47 H 4.895915 6.910540 6.020043 4.915164 4.848640 48 H 3.518300 5.183455 4.621840 4.442190 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902036829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000001 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 -0.000002906 -0.000001220 2 9 -0.000001037 -0.000001289 -0.000000272 3 9 0.000001006 0.000002866 0.000000910 4 8 0.000000302 0.000000932 0.000000128 5 7 -0.000002093 0.000000642 0.000000848 6 7 -0.000002101 0.000001616 0.000001157 7 7 -0.000002770 0.000002051 0.000001621 8 7 0.000000506 -0.000000844 -0.000000557 9 7 0.000001233 0.000001297 0.000000067 10 6 -0.000002578 0.000002185 0.000001735 11 6 -0.000002611 0.000001135 0.000001238 12 6 -0.000001301 -0.000000275 0.000000251 13 6 -0.000000114 0.000000044 -0.000000054 14 6 0.000000497 -0.000001199 -0.000000616 15 6 0.000001916 -0.000000829 -0.000000849 16 6 0.000000612 -0.000001563 -0.000000737 17 6 0.000000205 -0.000002670 -0.000001121 18 6 0.000000487 -0.000001466 -0.000000720 19 6 0.000001315 0.000000657 0.000000226 20 6 0.000000676 -0.000000960 -0.000000547 21 6 0.000000251 -0.000001429 -0.000000761 22 6 0.000000396 -0.000000912 -0.000000501 23 6 0.000000893 0.000000263 -0.000000243 24 6 0.000001388 0.000000759 -0.000000052 25 6 0.000001016 0.000000248 -0.000000211 26 6 0.000000050 0.000000304 0.000000276 27 6 0.000000458 0.000001484 0.000000501 28 6 0.000000494 0.000001839 0.000000596 29 6 0.000000128 0.000001109 0.000000468 30 6 -0.000000489 0.000000078 0.000000163 31 6 -0.000000434 -0.000000251 0.000000072 32 1 -0.000002803 0.000002943 0.000001976 33 1 -0.000002602 0.000000788 0.000000981 34 1 0.000000512 0.000000520 0.000000104 35 1 0.000000108 -0.000001702 -0.000000753 36 1 0.000000013 -0.000003260 -0.000001369 37 1 -0.000000286 -0.000002244 -0.000000861 38 1 0.000000080 -0.000001272 -0.000000541 39 1 0.000001814 0.000001576 0.000000162 40 1 0.000001514 0.000000589 -0.000000203 41 1 0.000000881 0.000002012 0.000000579 42 1 0.000000104 0.000001483 0.000000577 43 1 -0.000000810 -0.000000476 0.000000022 44 1 -0.000001806 -0.000000834 0.000000069 45 1 -0.000001461 -0.000000603 0.000000204 46 1 0.000002229 -0.000000194 -0.000000707 47 1 0.000002234 -0.000001642 -0.000001276 48 1 0.000001928 -0.000000597 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000057 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= -4.00D-11 DEPred=-1.78D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.68120050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.032028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947812 6.665228 2 9 0 -2.011088 10.803298 2.889617 3 9 0 2.350920 9.528672 -0.056997 4 8 0 1.107005 8.410700 4.442769 5 7 0 1.134005 11.171112 5.057323 6 7 0 2.182980 10.901957 5.860220 7 7 0 2.700931 12.556596 4.412185 8 7 0 -0.483140 7.355965 6.490743 9 7 0 3.712778 4.224504 12.038973 10 6 0 3.095354 11.756909 5.438440 11 6 0 1.461380 12.153683 4.198997 12 6 0 -0.086780 10.393102 5.138049 13 6 0 -0.044960 9.172885 4.182938 14 6 0 -1.330293 8.308151 4.366305 15 6 0 -1.303753 7.079573 3.447142 16 6 0 -1.463345 7.861029 5.798934 17 6 0 -2.194674 7.256125 8.036025 18 6 0 -0.876022 7.013159 7.769760 19 6 0 2.938099 4.697851 11.320204 20 6 0 0.107445 6.424299 8.696808 21 6 0 -0.143031 6.371674 10.074288 22 6 0 0.779575 5.803372 10.938313 23 6 0 1.975752 5.285409 10.427481 24 6 0 2.242402 5.340046 9.055143 25 6 0 1.310153 5.907437 8.199185 26 6 0 0.061336 9.664371 2.744309 27 6 0 1.175561 9.352822 1.966130 28 6 0 1.266253 9.841957 0.672074 29 6 0 0.287206 10.640511 0.103480 30 6 0 -0.829299 10.957351 0.870819 31 6 0 -0.919831 10.467441 2.162857 32 1 0 4.075958 11.809847 5.889681 33 1 0 0.773268 12.537858 3.458330 34 1 0 0.973101 7.974700 5.303977 35 1 0 -2.195479 8.928521 4.118941 36 1 0 -2.751177 7.051705 8.938612 37 1 0 -1.057142 6.792118 10.479403 38 1 0 0.584336 5.765768 12.003935 39 1 0 3.171379 4.937334 8.667606 40 1 0 1.505793 5.947228 7.133924 41 1 0 1.965741 8.735900 2.374017 42 1 0 0.400647 11.001984 -0.911404 43 1 0 -1.628463 11.578202 0.483454 44 1 0 -0.935157 11.038202 4.903904 45 1 0 -0.171155 10.053156 6.171759 46 1 0 -0.415910 6.478998 3.655723 47 1 0 -2.191697 6.465514 3.611390 48 1 0 -1.283293 7.386202 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828584 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226027 4.800529 0.000000 5 N 5.455337 3.837428 5.507700 2.828123 0.000000 6 N 5.988023 5.140470 6.076806 3.061577 1.348124 7 N 7.641828 5.253132 5.409660 4.441846 2.188842 8 N 2.555499 5.214100 7.458247 2.799147 4.384654 9 N 9.343797 12.639378 13.277851 9.056302 10.180808 10 C 7.260732 5.786331 5.976541 4.017712 2.082138 11 C 6.583847 3.949184 5.078922 3.767616 1.345119 12 C 4.072410 2.987754 5.803286 2.416289 1.449873 13 C 4.022150 2.862968 4.883019 1.405511 2.479399 14 C 2.842660 2.978229 5.882738 2.440652 3.840159 15 C 3.723320 3.831095 5.624385 2.928297 5.027528 16 C 1.734084 4.173859 7.184816 2.957705 4.272337 17 C 1.716941 6.253132 9.556354 5.014541 5.939688 18 C 2.539520 6.282461 8.831709 4.117570 5.355940 19 C 8.188672 11.525872 12.374260 8.027283 9.185942 20 C 3.984498 7.575440 9.555073 4.800183 6.068930 21 C 4.696625 8.645717 10.900888 6.118352 7.059417 22 C 6.071653 9.877680 11.715111 7.006959 7.970213 23 C 6.755331 10.156839 11.316815 6.807272 8.011781 24 C 6.293540 9.271085 10.029330 5.656151 7.156287 25 C 4.977573 7.949315 9.075300 4.518656 6.132585 26 C 5.240893 2.369221 3.620487 2.355818 2.961575 27 C 6.417437 3.620973 2.346366 2.650666 3.586555 28 C 7.575784 4.072179 1.343947 4.036334 4.584163 29 C 7.801999 3.615414 2.349650 4.947075 5.053629 30 C 6.869155 2.344335 3.607736 4.795156 4.628939 31 C 5.549282 1.353449 4.062862 3.679163 3.618194 32 H 8.066233 6.860442 6.598673 4.739456 3.123442 33 H 6.731465 3.329380 4.888937 4.256046 2.134222 34 H 4.164954 4.768174 5.749196 0.974529 3.209950 35 H 2.834519 2.249450 6.202289 3.358482 4.122529 36 H 2.452787 7.156292 10.634272 6.078243 6.865024 37 H 4.417687 8.637385 11.406986 6.613946 7.305864 38 H 6.771034 10.732368 12.757208 8.027458 8.819030 39 H 7.120636 9.728959 9.893040 5.845953 7.486322 40 H 4.918575 7.346020 8.077768 3.670156 5.633779 41 H 6.582427 4.511669 2.585861 2.263386 3.717819 42 H 8.834457 4.505964 2.589252 5.990064 6.015989 43 H 7.292127 2.556658 4.508675 5.761252 5.358846 44 H 4.094513 2.295683 6.139016 3.359589 2.079094 45 H 3.531365 3.836733 6.740426 2.705690 2.048228 46 H 4.207415 4.672374 5.544381 2.582670 5.136405 47 H 3.481104 4.401130 6.593586 3.918720 5.940847 48 H 4.619295 3.528025 4.881542 3.307603 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481050 6.442459 0.000000 9 N 9.225272 11.340877 7.628540 0.000000 10 C 1.319571 1.359510 5.768992 10.034210 0.000000 11 C 2.201634 1.320710 5.661392 11.375672 2.088905 12 C 2.435626 3.602627 3.348295 10.005547 3.475080 13 C 3.281262 4.363711 2.969708 10.016204 4.256176 14 C 4.615485 5.856805 2.477410 10.048809 5.712247 15 C 5.708842 6.853218 3.164381 10.350679 6.722714 16 C 4.748335 6.427490 1.301726 8.885642 6.007460 17 C 6.098367 8.074291 2.308076 7.753213 7.415451 18 C 5.303450 7.402540 1.381215 6.860019 6.611357 19 C 8.298949 10.465985 6.487999 1.157935 9.189677 20 C 5.692407 7.917653 2.466479 5.385869 6.926853 21 C 6.610005 8.854422 3.731796 4.830899 7.808904 22 C 7.331585 9.585823 4.877077 3.508270 8.429474 23 C 7.242129 9.464663 5.082446 2.596090 8.247688 24 C 6.414508 8.593364 4.250724 3.508515 7.415133 25 C 5.583709 7.777335 2.869304 4.832064 6.710065 26 C 3.967606 4.256083 4.434068 11.371718 4.565340 27 C 4.310295 4.309769 5.216402 11.584441 4.639200 28 C 5.374090 4.839008 6.564864 12.913080 5.452605 29 C 6.066495 5.297395 7.223490 13.976969 6.131381 30 C 5.828466 5.249894 6.683813 13.809031 6.074978 31 C 4.846311 4.746995 5.348138 12.568731 5.339839 32 H 2.099642 2.152052 6.401852 9.771546 1.080743 33 H 3.229944 2.150832 6.134012 12.303658 3.150048 34 H 3.215905 4.977396 1.977848 8.181074 4.339026 35 H 5.108562 6.101128 3.321217 10.943591 6.142783 36 H 6.974729 8.973174 3.350915 7.706362 8.280826 37 H 6.980402 9.174064 4.069006 5.637113 8.203882 38 H 8.165864 10.403365 5.836396 3.487674 9.236055 39 H 6.665963 8.739742 4.893262 3.488173 7.545853 40 H 5.160450 7.247066 2.520730 5.647837 6.257297 41 H 4.110061 4.392306 4.984844 10.808154 4.448956 42 H 7.002972 6.004060 8.298573 14.987218 6.939156 43 H 6.625256 5.927549 7.431458 14.701555 6.848231 44 H 3.264335 3.970950 4.035003 10.905915 4.128836 45 H 2.521800 4.196689 2.733847 9.136866 3.756410 46 H 5.583601 6.871982 2.968321 9.612891 6.585090 47 H 6.623976 7.853685 3.464497 10.531339 7.699992 48 H 6.029580 6.830817 4.169386 11.308702 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827336 3.914035 2.551061 1.534591 0.000000 16 C 5.435136 2.956873 2.518775 1.506667 2.483359 17 C 7.216343 4.762574 4.810564 3.914174 4.677902 18 C 6.681226 4.355779 4.268533 3.669723 4.344236 19 C 10.415456 8.933353 8.936729 8.922451 9.254783 20 C 7.408731 5.334218 5.287058 4.936522 5.475387 21 C 8.397906 6.367221 6.524140 6.143338 6.765165 22 C 9.284918 7.447097 7.593983 7.342803 7.879505 23 C 9.286107 7.636796 7.628241 7.536893 7.918290 24 C 8.403440 6.804563 6.607652 6.599924 6.859362 25 C 7.418893 5.607420 5.350675 5.237017 5.548722 26 C 3.205139 2.506588 1.523979 2.531173 3.006430 27 C 3.593356 3.568860 2.536984 3.623739 3.675331 28 C 4.221533 4.698872 3.806981 4.768853 4.683663 29 C 4.521242 5.054500 4.348130 5.121317 5.137267 30 C 4.213690 4.367948 3.843129 4.414485 4.679712 31 C 3.558011 3.090513 2.553821 3.112266 3.643410 32 H 3.132516 4.460998 5.181554 6.618920 7.568539 33 H 1.081515 2.856767 3.538021 4.810386 5.840121 34 H 4.350092 2.645666 1.931017 2.509192 3.071344 35 H 4.876546 2.762281 2.165304 1.092975 2.159884 36 H 8.138782 5.719110 5.868514 4.950107 5.679089 37 H 8.633240 6.514502 6.807204 6.304199 7.042453 38 H 10.123820 8.306804 8.554090 8.274231 8.860569 39 H 8.658422 7.269028 6.956793 7.080158 7.202030 40 H 6.865556 5.126948 4.638752 4.612706 4.771595 41 H 3.907196 3.820869 2.739721 3.875052 3.818980 42 H 5.344882 6.099526 5.431067 6.173096 6.106326 43 H 4.866576 5.044453 4.688199 5.085142 5.396901 44 H 2.735796 1.091203 2.188984 2.810396 4.234238 45 H 3.311975 1.091438 2.178580 2.765557 4.189094 46 H 6.001785 4.198313 2.769944 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169613 1.092012 48 H 5.788109 4.239770 2.812161 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227934 0.000000 21 C 4.715936 3.024237 2.501925 3.721203 1.401056 22 C 5.973094 4.402264 3.774165 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939393 3.765114 2.454976 2.421167 25 C 4.155720 3.758909 2.487245 3.722105 1.400458 26 C 3.861014 6.236305 5.758708 10.319305 6.777348 27 C 4.886682 7.252465 6.585221 10.595942 7.417489 28 C 6.136732 8.537700 7.935274 11.943180 8.798840 29 C 6.574812 8.974357 8.560527 12.967549 9.573612 30 C 5.854532 8.179456 7.946962 12.750069 9.092423 31 C 4.506645 6.814095 6.585692 11.490378 7.752085 32 H 6.803328 8.041394 7.145979 9.020299 7.254873 33 H 5.688022 7.593463 7.199366 11.311996 8.078402 34 H 2.488809 4.244436 3.228607 7.126987 3.829413 35 H 2.120834 4.259162 4.328747 9.803590 5.703635 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818128 2.734844 2.724670 4.588557 2.160833 38 H 6.861862 5.068370 4.649395 2.673600 3.405609 39 H 6.185299 5.879644 4.636446 2.673583 3.405819 40 H 3.776323 4.027463 2.685803 4.597540 2.150716 41 H 4.924844 7.180330 6.336994 9.863345 6.983871 42 H 7.639942 10.041098 9.638632 13.992605 10.647015 43 H 6.488372 8.720222 8.631108 13.624531 9.850648 44 H 3.342828 5.069584 4.941417 9.816877 6.063105 45 H 2.571804 3.923455 3.505998 8.053150 4.429683 46 H 2.756897 4.791135 4.174006 8.553720 5.068474 47 H 2.695052 4.494716 4.395788 9.426836 5.581150 48 H 3.437680 5.711737 5.399113 10.229165 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429169 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038172 9.086522 9.048283 7.955091 6.740161 27 C 8.738887 9.656887 9.422240 8.215511 7.123185 28 C 10.120799 11.042766 10.790435 9.565350 8.493513 29 C 10.854726 11.875772 11.752162 10.585367 9.433390 30 C 10.305496 11.423940 11.461633 10.390987 9.153351 31 C 8.942565 10.082170 10.175552 9.153879 7.886933 32 H 8.055094 8.510733 8.220145 7.432389 6.915340 33 H 9.090232 10.064963 10.129810 9.235321 8.168624 34 H 5.154737 6.041346 5.872639 4.756445 3.573431 35 H 6.798247 8.069779 8.394588 7.545729 6.169667 36 H 2.924830 4.245392 5.261215 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876083 3.403842 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326503 9.129835 8.761522 7.499721 6.508654 42 H 11.934018 12.945461 12.795722 11.609551 10.477807 43 H 11.013561 12.184063 12.307448 11.285922 10.016263 44 H 7.009766 8.170548 8.489872 7.732959 6.498080 45 H 5.365057 6.456360 6.741794 6.029309 4.846825 46 H 6.425259 7.410923 7.280206 6.125159 4.893773 47 H 6.780478 7.934147 8.075851 7.110721 5.798470 48 H 7.825598 8.926432 8.915813 7.805250 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532958 5.462923 6.244234 7.014421 7.069460 33 H 3.045259 3.540191 3.908214 3.884739 3.429495 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743046 4.022255 4.969794 5.021809 4.066067 36 H 7.287362 8.326459 9.605254 10.008539 9.167168 37 H 8.326614 9.166132 10.530117 11.147967 10.475016 38 H 10.060483 10.675862 12.061982 12.863601 12.365160 39 H 8.191624 8.269801 9.571487 10.685922 10.631835 40 H 5.930627 6.197840 7.548629 8.540434 8.353471 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746682 3.990758 4.917885 4.969547 4.035284 45 H 3.457256 4.471177 5.688346 6.113844 5.417627 46 H 3.347394 3.694100 4.800139 5.516430 5.289823 47 H 4.007577 4.730946 5.656621 5.990075 5.435389 48 H 2.667834 3.178192 3.938665 4.280918 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375671 0.000000 33 H 2.971777 4.165241 0.000000 34 H 4.434364 4.967809 4.926333 0.000000 35 H 2.796752 7.125201 4.719871 3.514823 0.000000 36 H 7.805891 8.862600 8.517809 5.285143 5.201967 37 H 9.093502 8.520086 9.255235 5.683786 6.805549 38 H 11.009772 9.279355 10.905240 7.065406 8.938876 39 H 9.467409 7.467701 9.521316 5.037064 8.088454 40 H 7.143353 6.521057 7.581754 2.782645 5.628290 41 H 3.371847 5.124652 4.129481 3.185816 4.516372 42 H 3.388286 7.772729 4.646755 6.937083 6.028557 43 H 2.134559 7.862656 3.941971 6.556737 4.534212 44 H 2.799883 5.165120 2.693950 3.631330 2.579794 45 H 4.099200 4.604726 3.798470 2.526331 3.094633 46 H 4.288387 7.320205 6.177612 2.623589 3.062939 47 H 4.441994 8.546110 6.759275 3.893383 2.514761 48 H 3.111573 7.776585 5.647233 3.725146 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294495 4.960163 4.302347 0.000000 40 H 4.753794 4.298221 4.959740 2.479161 0.000000 41 H 8.257102 8.866419 10.171789 7.449290 5.535789 42 H 11.070751 12.231051 13.937636 11.671092 9.565523 43 H 9.656053 11.097386 13.092072 11.581017 9.260679 44 H 5.955582 7.009301 8.973175 8.261337 6.070358 45 H 4.829151 5.474955 7.277825 6.601016 4.538343 46 H 5.804341 6.860891 8.438118 6.353294 4.009190 47 H 5.388499 6.968750 8.867402 7.527498 5.133059 48 H 6.710701 8.105399 9.918126 8.070742 5.680621 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485102 5.966866 4.506955 0.000000 45 H 4.552399 7.169270 6.066821 1.778053 0.000000 46 H 3.522591 6.479416 6.126619 4.755410 4.377779 47 H 4.895920 6.910534 6.020033 4.915177 4.848634 48 H 3.518314 5.183445 4.621818 4.442185 4.752203 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905744886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000021 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3615 727. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000002952 -0.000001224 2 9 -0.000001001 -0.000001298 -0.000000273 3 9 0.000000965 0.000002879 0.000000907 4 8 0.000000666 0.000000820 0.000000493 5 7 -0.000002244 0.000000990 0.000000957 6 7 -0.000001908 0.000001225 0.000001190 7 7 -0.000003238 0.000002247 0.000001763 8 7 0.000000757 -0.000000974 -0.000000504 9 7 0.000001343 0.000001171 0.000000242 10 6 -0.000002423 0.000002249 0.000001554 11 6 -0.000002471 0.000000962 0.000000982 12 6 -0.000001102 -0.000000185 0.000000212 13 6 -0.000000210 -0.000000293 0.000000329 14 6 0.000000858 -0.000000657 -0.000000526 15 6 0.000001504 -0.000001049 -0.000000924 16 6 -0.000000004 -0.000001571 -0.000000640 17 6 0.000000096 -0.000002558 -0.000001050 18 6 0.000000438 -0.000001486 -0.000000917 19 6 0.000000880 0.000001025 -0.000000327 20 6 0.000000412 -0.000000791 -0.000000448 21 6 0.000000139 -0.000001431 -0.000000436 22 6 0.000000238 -0.000000735 -0.000000462 23 6 0.000001161 0.000000057 0.000000044 24 6 0.000001191 0.000000798 -0.000000359 25 6 0.000001747 -0.000000055 -0.000000344 26 6 0.000000032 0.000000522 -0.000000202 27 6 0.000000490 0.000001363 0.000000551 28 6 0.000000615 0.000001809 0.000000461 29 6 0.000000017 0.000001270 0.000000411 30 6 -0.000000423 0.000000082 0.000000271 31 6 -0.000000492 -0.000000287 -0.000000257 32 1 -0.000002728 0.000002891 0.000002027 33 1 -0.000002445 0.000000907 0.000001163 34 1 0.000000449 0.000000590 -0.000000015 35 1 0.000000126 -0.000001814 -0.000000730 36 1 0.000000071 -0.000003303 -0.000001305 37 1 -0.000000221 -0.000002222 -0.000000803 38 1 0.000000003 -0.000001241 -0.000000487 39 1 0.000001900 0.000001531 0.000000092 40 1 0.000001552 0.000000528 -0.000000162 41 1 0.000000775 0.000002035 0.000000622 42 1 0.000000144 0.000001468 0.000000573 43 1 -0.000000863 -0.000000459 0.000000074 44 1 -0.000001974 -0.000001045 0.000000272 45 1 -0.000001563 -0.000000531 0.000000118 46 1 0.000002320 -0.000000185 -0.000000698 47 1 0.000002381 -0.000001595 -0.000001337 48 1 0.000001956 -0.000000703 -0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000097 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= 5.14D-11 DEPred=-3.03D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.28366653D-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: 0.41156 0.58844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 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-0.00019 D98 -3.13386 -0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 -0.00000 0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.607170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947824 6.665230 2 9 0 -2.011084 10.803294 2.889619 3 9 0 2.350930 9.528679 -0.056992 4 8 0 1.107014 8.410702 4.442773 5 7 0 1.133993 11.171124 5.057322 6 7 0 2.182987 10.901967 5.860194 7 7 0 2.700892 12.556635 4.412175 8 7 0 -0.483138 7.355955 6.490741 9 7 0 3.712762 4.224478 12.038973 10 6 0 3.095344 11.756936 5.438410 11 6 0 1.461341 12.153711 4.199003 12 6 0 -0.086780 10.393097 5.138055 13 6 0 -0.044953 9.172883 4.182941 14 6 0 -1.330284 8.308144 4.366303 15 6 0 -1.303735 7.079564 3.447142 16 6 0 -1.463341 7.861024 5.798933 17 6 0 -2.194670 7.256136 8.036028 18 6 0 -0.876020 7.013159 7.769760 19 6 0 2.938086 4.697831 11.320204 20 6 0 0.107444 6.424294 8.696809 21 6 0 -0.143015 6.371707 10.074293 22 6 0 0.779587 5.803401 10.938319 23 6 0 1.975743 5.285394 10.427482 24 6 0 2.242377 5.339993 9.055139 25 6 0 1.310132 5.907390 8.199180 26 6 0 0.061343 9.664371 2.744312 27 6 0 1.175570 9.352825 1.966134 28 6 0 1.266262 9.841961 0.672078 29 6 0 0.287214 10.640515 0.103484 30 6 0 -0.829292 10.957352 0.870822 31 6 0 -0.919824 10.467440 2.162859 32 1 0 4.075956 11.809878 5.889633 33 1 0 0.773211 12.537891 3.458357 34 1 0 0.973107 7.974695 5.303978 35 1 0 -2.195471 8.928510 4.118934 36 1 0 -2.751171 7.051723 8.938617 37 1 0 -1.057110 6.792187 10.479410 38 1 0 0.584361 5.765826 12.003944 39 1 0 3.171338 4.937249 8.667599 40 1 0 1.505759 5.947152 7.133916 41 1 0 1.965750 8.735904 2.374021 42 1 0 0.400656 11.001990 -0.911400 43 1 0 -1.628458 11.578202 0.483459 44 1 0 -0.935168 11.038187 4.903918 45 1 0 -0.171145 10.053147 6.171764 46 1 0 -0.415891 6.478993 3.655729 47 1 0 -2.191677 6.465501 3.611389 48 1 0 -1.283272 7.386190 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800530 0.000000 5 N 5.455324 3.837413 5.507701 2.828132 0.000000 6 N 5.988025 5.140456 6.076777 3.061569 1.348124 7 N 7.641813 5.253103 5.409662 4.441863 2.188842 8 N 2.555499 5.214100 7.458249 2.799151 4.384668 9 N 9.343796 12.639379 13.277858 9.056304 10.180834 10 C 7.260731 5.786309 5.976515 4.017715 2.082138 11 C 6.583824 3.949158 5.078943 3.767638 1.345119 12 C 4.072393 2.987754 5.803289 2.416289 1.449873 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723331 3.831102 5.624385 2.928296 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272340 17 C 1.716941 6.253124 9.556354 5.014540 5.939681 18 C 2.539520 6.282457 8.831710 4.117571 5.355945 19 C 8.188670 11.525872 12.374266 8.027284 9.185966 20 C 3.984497 7.575437 9.555075 4.800185 6.068942 21 C 4.696626 8.645703 10.900880 6.118340 7.059402 22 C 6.071652 9.877669 11.715105 7.006949 7.970206 23 C 6.755329 10.156839 11.316821 6.807274 8.011802 24 C 6.293538 9.271096 10.029347 5.656166 7.156335 25 C 4.977572 7.949326 9.075317 4.518675 6.132633 26 C 5.240888 2.369222 3.620487 2.355820 2.961570 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584161 29 C 7.801995 3.615414 2.349650 4.947077 5.053621 30 C 6.869149 2.344334 3.607736 4.795158 4.628927 31 C 5.549275 1.353449 4.062862 3.679165 3.618183 32 H 8.066239 6.860419 6.598631 4.739453 3.123442 33 H 6.731433 3.329353 4.888991 4.256077 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209966 35 H 2.834519 2.249451 6.202284 3.358482 4.122526 36 H 2.452788 7.156284 10.634272 6.078242 6.865014 37 H 4.417688 8.637359 11.406967 6.613925 7.305824 38 H 6.771035 10.732350 12.757195 8.027443 8.819008 39 H 7.120633 9.728979 9.893068 5.845979 7.486393 40 H 4.918572 7.346044 8.077798 3.670194 5.633856 41 H 6.582426 4.511668 2.585862 2.263387 3.717825 42 H 8.834453 4.505964 2.589252 5.990065 6.015981 43 H 7.292119 2.556656 4.508675 5.761253 5.358831 44 H 4.094478 2.295685 6.139029 3.359589 2.079094 45 H 3.531354 3.836739 6.740425 2.705684 2.048229 46 H 4.207426 4.672381 5.544383 2.582668 5.136408 47 H 3.481120 4.401137 6.593585 3.918720 5.940849 48 H 4.619305 3.528037 4.881539 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442480 0.000000 9 N 9.225312 11.340933 7.628539 0.000000 10 C 1.319571 1.359510 5.769018 10.034269 0.000000 11 C 2.201634 1.320710 5.661407 11.375709 2.088905 12 C 2.435627 3.602626 3.348297 10.005551 3.475080 13 C 3.281255 4.363713 2.969709 10.016206 4.256172 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708837 6.853221 3.164374 10.350667 6.722712 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098378 8.074288 2.308077 7.753210 7.415461 18 C 5.303470 7.402554 1.381215 6.860018 6.611380 19 C 8.298988 10.466037 6.487998 1.157935 9.189734 20 C 5.692435 7.917680 2.466479 5.385868 6.926888 21 C 6.610006 8.854418 3.731792 4.830899 7.808910 22 C 7.331593 9.585830 4.877074 3.508269 8.429491 23 C 7.242165 9.464708 5.082445 2.596090 8.247739 24 C 6.414573 8.593443 4.250726 3.508515 7.415216 25 C 5.583774 7.777408 2.869307 4.832063 6.710143 26 C 3.967587 4.256076 4.434070 11.371721 4.565321 27 C 4.310272 4.309771 5.216404 11.584446 4.639180 28 C 5.374063 4.839002 6.564866 12.913086 5.452576 29 C 6.066467 5.297374 7.223491 13.976974 6.131347 30 C 5.828441 5.249866 6.683813 13.809034 6.074945 31 C 4.846292 4.746972 5.348139 12.568733 5.339814 32 H 2.099642 2.152052 6.401882 9.771621 1.080743 33 H 3.229944 2.150831 6.134022 12.303689 3.150048 34 H 3.215915 4.977421 1.977852 8.181076 4.339044 35 H 5.108564 6.101119 3.321217 10.943590 6.142779 36 H 6.974739 8.973167 3.350915 7.706358 8.280834 37 H 6.980378 9.174028 4.069000 5.637113 8.203858 38 H 8.165857 10.403353 5.836393 3.487675 9.236053 39 H 6.666050 8.739851 4.893266 3.488172 7.545964 40 H 5.160543 7.247171 2.520736 5.647836 6.257405 41 H 4.110040 4.392322 4.984846 10.808159 4.448944 42 H 7.002942 6.004037 8.298575 14.987223 6.939119 43 H 6.625231 5.927513 7.431458 14.701558 6.848196 44 H 3.264339 3.970948 4.034993 10.905911 4.128838 45 H 2.521807 4.196690 2.733849 9.136863 3.756416 46 H 5.583595 6.871992 2.968312 9.612876 6.585089 47 H 6.623975 7.853687 3.464488 10.531323 7.699992 48 H 6.029571 6.830817 4.169380 11.308690 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216330 4.762559 4.810559 3.914175 4.677907 18 C 6.681230 4.355772 4.268530 3.669722 4.344234 19 C 10.415490 8.933356 8.936730 8.922448 9.254772 20 C 7.408745 5.334215 5.287057 4.936520 5.475382 21 C 8.397890 6.367196 6.524127 6.143333 6.765165 22 C 9.284913 7.447078 7.593972 7.342798 7.879502 23 C 9.286137 7.636797 7.628242 7.536890 7.918280 24 C 8.403500 6.804585 6.607665 6.599924 6.859347 25 C 7.418949 5.607443 5.350690 5.237019 5.548708 26 C 3.205142 2.506589 1.523979 2.531173 3.006433 27 C 3.593374 3.568862 2.536984 3.623738 3.675331 28 C 4.221545 4.698875 3.806982 4.768852 4.683664 29 C 4.521240 5.054502 4.348131 5.121317 5.137270 30 C 4.213676 4.367949 3.843129 4.414485 4.679718 31 C 3.557997 3.090515 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181547 6.618920 7.568534 33 H 1.081515 2.856766 3.538036 4.810387 5.840135 34 H 4.350117 2.645668 1.931016 2.509190 3.071337 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138764 5.719094 5.868508 4.950108 5.679097 37 H 8.633195 6.514459 6.807180 6.304191 7.042457 38 H 10.123797 8.306774 8.554073 8.274225 8.860568 39 H 8.658509 7.269064 6.956816 7.080161 7.202011 40 H 6.865644 5.126994 4.638783 4.612711 4.771574 41 H 3.907224 3.820871 2.739721 3.875050 3.818977 42 H 5.344879 6.099528 5.431068 6.173096 6.106330 43 H 4.866553 5.044453 4.688199 5.085142 5.396908 44 H 2.735791 1.091203 2.188983 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001797 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585221 10.595946 7.417491 28 C 6.136732 8.537699 7.935275 11.943185 8.798841 29 C 6.574812 8.974354 8.560526 12.967553 9.573613 30 C 5.854531 8.179451 7.946960 12.750071 9.092422 31 C 4.506644 6.814089 6.585690 11.490380 7.752084 32 H 6.803343 8.041412 7.146009 9.020369 7.254917 33 H 5.688018 7.593440 7.199363 11.312024 8.078409 34 H 2.488811 4.244436 3.228607 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924845 7.180329 6.336995 9.863349 6.983873 42 H 7.639942 10.041096 9.638631 13.992609 10.647015 43 H 6.488370 8.720215 8.631104 13.624532 9.850647 44 H 3.342811 5.069553 4.941397 9.816871 6.063091 45 H 2.571804 3.923442 3.505990 8.053147 4.429676 46 H 2.756897 4.791140 4.174003 8.553705 5.068467 47 H 2.695052 4.494724 4.395785 9.426821 5.581143 48 H 3.437681 5.711743 5.399111 10.229154 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086513 9.048286 7.955105 6.740176 27 C 8.738877 9.656879 9.422244 8.215527 7.123201 28 C 10.120789 11.042759 10.790439 9.565366 8.493530 29 C 10.854715 11.875763 11.752165 10.585382 9.433405 30 C 10.305483 11.423930 11.461634 10.391001 9.153364 31 C 8.942552 10.082160 10.175554 9.153892 7.886947 32 H 8.055110 8.510760 8.220210 7.432485 6.915428 33 H 9.090210 10.064951 10.129832 9.235375 8.168674 34 H 5.154727 6.041338 5.872641 4.756460 3.573448 35 H 6.798244 8.069776 8.394588 7.545732 6.169670 36 H 2.924834 4.245393 5.261212 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761527 7.499737 6.508671 42 H 11.934008 12.945453 12.795726 11.609566 10.477822 43 H 11.013548 12.184051 12.307449 11.285934 10.016276 44 H 7.009730 8.170518 8.489864 7.732971 6.498092 45 H 5.365028 6.456336 6.741790 6.029325 4.846844 46 H 6.425257 7.410918 7.280194 6.125139 4.893754 47 H 6.780482 7.934147 8.075838 7.110697 5.798447 48 H 7.825597 8.926428 8.915803 7.805237 6.523423 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244194 7.014377 7.069421 33 H 3.045281 3.540236 3.908259 3.884765 3.429498 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066063 36 H 7.287358 8.326457 9.605252 10.008536 9.167162 37 H 8.326592 9.166112 10.530097 11.147945 10.474992 38 H 10.060467 10.675848 12.061968 12.863586 12.365143 39 H 8.191648 8.269827 9.571514 10.685948 10.631858 40 H 5.930656 6.197871 7.548659 8.540462 8.353497 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347397 3.694102 4.800143 5.516436 5.289830 47 H 4.007579 4.730946 5.656622 5.990078 5.435394 48 H 2.667838 3.178191 3.938665 4.280924 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434365 4.967825 4.926361 0.000000 35 H 2.796749 7.125198 4.719859 3.514823 0.000000 36 H 7.805886 8.862618 8.517780 5.285142 5.201969 37 H 9.093478 8.520072 9.255182 5.683767 6.805542 38 H 11.009755 9.279364 10.905210 7.065393 8.938872 39 H 9.467432 7.467828 9.521396 5.037087 8.088459 40 H 7.143379 6.521173 7.581834 2.782683 5.628296 41 H 3.371846 5.124628 4.129533 3.185816 4.516368 42 H 3.388286 7.772680 4.646780 6.937084 6.028553 43 H 2.134558 7.862616 3.941959 6.556737 4.534209 44 H 2.799891 5.165123 2.693941 3.631328 2.579787 45 H 4.099204 4.604733 3.798466 2.526327 3.094643 46 H 4.288393 7.320201 6.177635 2.623578 3.062939 47 H 4.441999 8.546109 6.759283 3.893377 2.514762 48 H 3.111582 7.776572 5.647252 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866400 10.171776 7.449319 5.535822 42 H 11.070748 12.231029 13.937621 11.671117 9.565550 43 H 9.656045 11.097361 13.092054 11.581039 9.260703 44 H 5.955549 7.009244 8.973134 8.261364 6.070391 45 H 4.829136 5.474907 7.277791 6.601046 4.538385 46 H 5.804348 6.860894 8.438116 6.353269 4.009162 47 H 5.388511 6.968765 8.867407 7.527466 5.133022 48 H 6.710708 8.105401 9.918124 8.070724 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522589 6.479422 6.126626 4.755404 4.377774 47 H 4.895917 6.910538 6.020039 4.915170 4.848635 48 H 3.518308 5.183450 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903042137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 -0.000002981 -0.000001184 2 9 -0.000000989 -0.000001321 -0.000000244 3 9 0.000001021 0.000002856 0.000000894 4 8 0.000000481 0.000000808 0.000000231 5 7 -0.000002044 0.000000467 0.000001017 6 7 -0.000002087 0.000001559 0.000001224 7 7 -0.000002616 0.000002014 0.000001836 8 7 0.000000643 -0.000000834 -0.000000566 9 7 0.000001267 0.000001290 0.000000137 10 6 -0.000002714 0.000002371 0.000001440 11 6 -0.000002388 0.000001271 0.000001130 12 6 -0.000001466 -0.000000259 0.000000296 13 6 -0.000000111 -0.000000001 0.000000004 14 6 0.000000514 -0.000001092 -0.000000618 15 6 0.000001838 -0.000000859 -0.000000860 16 6 0.000000444 -0.000001524 -0.000000747 17 6 0.000000093 -0.000002608 -0.000001120 18 6 0.000000421 -0.000001506 -0.000000748 19 6 0.000001325 0.000000657 0.000000165 20 6 0.000000652 -0.000000925 -0.000000518 21 6 0.000000160 -0.000001457 -0.000000645 22 6 0.000000204 -0.000000841 -0.000000409 23 6 0.000000903 0.000000256 -0.000000250 24 6 0.000001458 0.000000775 -0.000000199 25 6 0.000001182 0.000000248 -0.000000296 26 6 -0.000000070 0.000000398 0.000000195 27 6 0.000000518 0.000001468 0.000000401 28 6 0.000000497 0.000001846 0.000000607 29 6 0.000000062 0.000001151 0.000000479 30 6 -0.000000395 0.000000104 0.000000087 31 6 -0.000000481 -0.000000292 0.000000051 32 1 -0.000002871 0.000002918 0.000001960 33 1 -0.000002662 0.000000807 0.000000923 34 1 0.000000486 0.000000554 0.000000114 35 1 0.000000120 -0.000001744 -0.000000750 36 1 0.000000055 -0.000003267 -0.000001379 37 1 -0.000000271 -0.000002313 -0.000000852 38 1 0.000000040 -0.000001324 -0.000000518 39 1 0.000001885 0.000001608 0.000000146 40 1 0.000001552 0.000000608 -0.000000168 41 1 0.000000861 0.000001992 0.000000596 42 1 0.000000107 0.000001477 0.000000588 43 1 -0.000000816 -0.000000466 0.000000038 44 1 -0.000001865 -0.000000892 0.000000157 45 1 -0.000001458 -0.000000555 0.000000162 46 1 0.000002244 -0.000000209 -0.000000708 47 1 0.000002276 -0.000001616 -0.000001302 48 1 0.000001928 -0.000000615 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000097 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= 5.91D-12 DEPred=-3.61D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.33547198D-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: 0.35776 0.64224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11164 0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 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0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.605619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947815 6.665227 2 9 0 -2.011084 10.803299 2.889621 3 9 0 2.350921 9.528674 -0.056998 4 8 0 1.107009 8.410697 4.442769 5 7 0 1.134003 11.171114 5.057322 6 7 0 2.182989 10.901957 5.860205 7 7 0 2.700915 12.556612 4.412180 8 7 0 -0.483140 7.355960 6.490742 9 7 0 3.712771 4.224499 12.038976 10 6 0 3.095354 11.756918 5.438423 11 6 0 1.461364 12.153694 4.199000 12 6 0 -0.086776 10.393097 5.138053 13 6 0 -0.044956 9.172882 4.182939 14 6 0 -1.330290 8.308147 4.366304 15 6 0 -1.303748 7.079569 3.447141 16 6 0 -1.463344 7.861025 5.798933 17 6 0 -2.194674 7.256128 8.036026 18 6 0 -0.876022 7.013158 7.769759 19 6 0 2.938093 4.697848 11.320206 20 6 0 0.107444 6.424298 8.696809 21 6 0 -0.143029 6.371682 10.074289 22 6 0 0.779576 5.803380 10.938316 23 6 0 1.975748 5.285406 10.427483 24 6 0 2.242395 5.340033 9.055143 25 6 0 1.310148 5.907425 8.199184 26 6 0 0.061339 9.664370 2.744310 27 6 0 1.175563 9.352821 1.966129 28 6 0 1.266255 9.841959 0.672074 29 6 0 0.287209 10.640516 0.103483 30 6 0 -0.829296 10.957355 0.870823 31 6 0 -0.919827 10.467442 2.162860 32 1 0 4.075962 11.809856 5.889654 33 1 0 0.773242 12.537873 3.458345 34 1 0 0.973104 7.974694 5.303976 35 1 0 -2.195475 8.928517 4.118938 36 1 0 -2.751176 7.051710 8.938613 37 1 0 -1.057136 6.792136 10.479404 38 1 0 0.584339 5.765784 12.003938 39 1 0 3.171368 4.937314 8.667607 40 1 0 1.505785 5.947209 7.133924 41 1 0 1.965743 8.735897 2.374015 42 1 0 0.400650 11.001991 -0.911401 43 1 0 -1.628459 11.578208 0.483461 44 1 0 -0.935160 11.038192 4.903915 45 1 0 -0.171145 10.053147 6.171762 46 1 0 -0.415905 6.478994 3.655724 47 1 0 -2.191692 6.465510 3.611389 48 1 0 -1.283287 7.386197 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455334 3.837419 5.507701 2.828128 0.000000 6 N 5.988029 5.140461 6.076792 3.061574 1.348124 7 N 7.641824 5.253116 5.409663 4.441856 2.188842 8 N 2.555499 5.214098 7.458249 2.799149 4.384660 9 N 9.343796 12.639375 13.277857 9.056302 10.180815 10 C 7.260736 5.786318 5.976529 4.017715 2.082138 11 C 6.583839 3.949169 5.078933 3.767628 1.345119 12 C 4.072405 2.987753 5.803288 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723324 3.831099 5.624386 2.928298 5.027530 16 C 1.734084 4.173857 7.184817 2.957707 4.272340 17 C 1.716941 6.253127 9.556356 5.014542 5.939687 18 C 2.539520 6.282458 8.831711 4.117571 5.355942 19 C 8.188671 11.525868 12.374265 8.027282 9.185948 20 C 3.984498 7.575436 9.555076 4.800183 6.068933 21 C 4.696625 8.645710 10.900888 6.118349 7.059413 22 C 6.071652 9.877674 11.715113 7.006956 7.970211 23 C 6.755330 10.156836 11.316820 6.807271 8.011786 24 C 6.293540 9.271085 10.029338 5.656153 7.156299 25 C 4.977573 7.949315 9.075307 4.518660 6.132597 26 C 5.240892 2.369221 3.620487 2.355820 2.961572 27 C 6.417437 3.620972 2.346366 2.650669 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584163 29 C 7.801997 3.615414 2.349650 4.947077 5.053624 30 C 6.869153 2.344334 3.607736 4.795158 4.628932 31 C 5.549280 1.353449 4.062862 3.679165 3.618188 32 H 8.066241 6.860428 6.598653 4.739456 3.123442 33 H 6.731451 3.329364 4.888966 4.256063 2.134222 34 H 4.164955 4.768174 5.749198 0.974528 3.209958 35 H 2.834520 2.249450 6.202286 3.358483 4.122527 36 H 2.452788 7.156288 10.634273 6.078243 6.865021 37 H 4.417687 8.637375 11.406983 6.613942 7.305855 38 H 6.771034 10.732360 12.757208 8.027454 8.819025 39 H 7.120635 9.728962 9.893051 5.845958 7.486340 40 H 4.918575 7.346025 8.077778 3.670164 5.633798 41 H 6.582428 4.511668 2.585862 2.263388 3.717824 42 H 8.834456 4.505964 2.589252 5.990066 6.015984 43 H 7.292123 2.556657 4.508675 5.761253 5.358836 44 H 4.094496 2.295684 6.139025 3.359589 2.079095 45 H 3.531365 3.836737 6.740426 2.705686 2.048228 46 H 4.207419 4.672378 5.544383 2.582670 5.136408 47 H 3.481109 4.401134 6.593585 3.918721 5.940849 48 H 4.619298 3.528033 4.881541 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481061 6.442469 0.000000 9 N 9.225285 11.340898 7.628540 0.000000 10 C 1.319571 1.359510 5.769005 10.034233 0.000000 11 C 2.201634 1.320710 5.661398 11.375684 2.088905 12 C 2.435626 3.602626 3.348293 10.005543 3.475080 13 C 3.281259 4.363713 2.969708 10.016203 4.256175 14 C 4.615486 5.856805 2.477410 10.048808 5.712248 15 C 5.708841 6.853221 3.164379 10.350677 6.722715 16 C 4.748343 6.427494 1.301726 8.885642 6.007468 17 C 6.098376 8.074292 2.308076 7.753211 7.415459 18 C 5.303461 7.402547 1.381215 6.860019 6.611370 19 C 8.298962 10.466005 6.487999 1.157935 9.189699 20 C 5.692419 7.917665 2.466479 5.385868 6.926869 21 C 6.610011 8.854426 3.731795 4.830899 7.808914 22 C 7.331593 9.585830 4.877076 3.508269 8.429487 23 C 7.242141 9.464680 5.082446 2.596090 8.247708 24 C 6.414527 8.593391 4.250725 3.508515 7.415161 25 C 5.583728 7.777360 2.869305 4.832063 6.710091 26 C 3.967596 4.256080 4.434069 11.371718 4.565331 27 C 4.310284 4.309772 5.216404 11.584444 4.639191 28 C 5.374077 4.839006 6.564866 12.913084 5.452591 29 C 6.066480 5.297383 7.223491 13.976972 6.131363 30 C 5.828452 5.249878 6.683813 13.809031 6.074960 31 C 4.846301 4.746983 5.348138 12.568730 5.339825 32 H 2.099642 2.152052 6.401867 9.771576 1.080743 33 H 3.229944 2.150831 6.134015 12.303668 3.150048 34 H 3.215910 4.977409 1.977850 8.181073 4.339036 35 H 5.108564 6.101123 3.321216 10.943590 6.142781 36 H 6.974738 8.973173 3.350915 7.706359 8.280834 37 H 6.980404 9.174059 4.069004 5.637112 8.203885 38 H 8.165869 10.403367 5.836395 3.487674 9.236064 39 H 6.665986 8.739777 4.893263 3.488173 7.545887 40 H 5.160474 7.247099 2.520732 5.647836 6.257329 41 H 4.110053 4.392318 4.984846 10.808158 4.448953 42 H 7.002956 6.004047 8.298575 14.987221 6.939136 43 H 6.625242 5.927528 7.431457 14.701554 6.848211 44 H 3.264337 3.970950 4.034994 10.905905 4.128838 45 H 2.521803 4.196689 2.733844 9.136856 3.756412 46 H 5.583600 6.871989 2.968319 9.612889 6.585091 47 H 6.623976 7.853687 3.464495 10.531336 7.699993 48 H 6.029577 6.830818 4.169384 11.308700 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956871 2.518775 1.506668 2.483359 17 C 7.216338 4.762567 4.810562 3.914174 4.677904 18 C 6.681228 4.355774 4.268531 3.669722 4.344236 19 C 10.415467 8.933348 8.936727 8.922450 9.254781 20 C 7.408736 5.334213 5.287056 4.936521 5.475386 21 C 8.397902 6.367210 6.524136 6.143336 6.765166 22 C 9.284918 7.447087 7.593978 7.342801 7.879505 23 C 9.286117 7.636791 7.628240 7.536892 7.918288 24 C 8.403458 6.804563 6.607653 6.599924 6.859359 25 C 7.418909 5.607421 5.350677 5.237017 5.548720 26 C 3.205141 2.506589 1.523979 2.531173 3.006432 27 C 3.593366 3.568862 2.536984 3.623738 3.675331 28 C 4.221539 4.698874 3.806982 4.768853 4.683664 29 C 4.521240 5.054501 4.348131 5.121317 5.137270 30 C 4.213681 4.367949 3.843129 4.414486 4.679716 31 C 3.558003 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181551 6.618921 7.568538 33 H 1.081515 2.856767 3.538029 4.810386 5.840128 34 H 4.350105 2.645665 1.931016 2.509191 3.071342 35 H 4.876541 2.762282 2.165304 1.092975 2.159884 36 H 8.138775 5.719103 5.868512 4.950107 5.679092 37 H 8.633228 6.514487 6.807197 6.304197 7.042454 38 H 10.123815 8.306792 8.554084 8.274229 8.860569 39 H 8.658447 7.269032 6.956797 7.080159 7.202027 40 H 6.865582 5.126955 4.638758 4.612707 4.771591 41 H 3.907212 3.820871 2.739721 3.875050 3.818978 42 H 5.344879 6.099527 5.431068 6.173096 6.106329 43 H 4.866562 5.044453 4.688199 5.085142 5.396906 44 H 2.735795 1.091203 2.188984 2.810391 4.234235 45 H 3.311974 1.091438 2.178579 2.765559 4.189095 46 H 6.001792 4.198312 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421167 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758708 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595944 7.417491 28 C 6.136733 8.537700 7.935275 11.943183 8.798841 29 C 6.574812 8.974356 8.560527 12.967551 9.573613 30 C 5.854532 8.179454 7.946961 12.750069 9.092422 31 C 4.506645 6.814092 6.585690 11.490377 7.752083 32 H 6.803338 8.041407 7.145996 9.020327 7.254894 33 H 5.688020 7.593452 7.199364 11.312004 8.078403 34 H 2.488811 4.244437 3.228607 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734845 2.724670 4.588557 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776324 4.027462 2.685804 4.597540 2.150716 41 H 4.924846 7.180331 6.336996 9.863348 6.983873 42 H 7.639942 10.041097 9.638632 13.992607 10.647016 43 H 6.488371 8.720218 8.631106 13.624529 9.850646 44 H 3.342817 5.069567 4.941403 9.816866 6.063092 45 H 2.571804 3.923450 3.505992 8.053141 4.429675 46 H 2.756897 4.791137 4.174006 8.553717 5.068473 47 H 2.695052 4.494719 4.395788 9.426833 5.581149 48 H 3.437681 5.711740 5.399113 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038169 9.086520 9.048284 7.955094 6.740164 27 C 8.738886 9.656887 9.422243 8.215517 7.123190 28 C 10.120798 11.042766 10.790438 9.565356 8.493519 29 C 10.854724 11.875770 11.752163 10.585372 9.433395 30 C 10.305491 11.423937 11.461632 10.390990 9.153354 31 C 8.942560 10.082166 10.175551 9.153881 7.886936 32 H 8.055110 8.510752 8.220172 7.432422 6.915370 33 H 9.090224 10.064959 10.129816 9.235337 8.168639 34 H 5.154735 6.041344 5.872639 4.756448 3.573434 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924829 4.245391 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326503 9.129835 8.761526 7.499727 6.508660 42 H 11.934016 12.945460 12.795724 11.609556 10.477812 43 H 11.013555 12.184057 12.307446 11.285924 10.016266 44 H 7.009747 8.170530 8.489860 7.732953 6.498075 45 H 5.365044 6.456347 6.741785 6.029304 4.846822 46 H 6.425259 7.410922 7.280204 6.125155 4.893770 47 H 6.780480 7.934148 8.075849 7.110716 5.798466 48 H 7.825599 8.926431 8.915811 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532946 5.462909 6.244214 7.014398 7.069439 33 H 3.045270 3.540215 3.908237 3.884751 3.429495 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743045 4.022253 4.969791 5.021807 4.066065 36 H 7.287361 8.326459 9.605254 10.008538 9.167165 37 H 8.326608 9.166128 10.530113 11.147961 10.475008 38 H 10.060478 10.675860 12.061980 12.863598 12.365154 39 H 8.191630 8.269809 9.571496 10.685931 10.631841 40 H 5.930634 6.197850 7.548639 8.540443 8.353478 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969555 4.035290 45 H 3.457257 4.471177 5.688347 6.113845 5.417629 46 H 3.347396 3.694101 4.800142 5.516435 5.289828 47 H 4.007578 4.730946 5.656622 5.990077 5.435393 48 H 2.667837 3.178192 3.938666 4.280923 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375655 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967818 4.926347 0.000000 35 H 2.796750 7.125200 4.719864 3.514824 0.000000 36 H 7.805889 8.862613 8.517796 5.285144 5.201968 37 H 9.093495 8.520095 9.255218 5.683782 6.805547 38 H 11.009765 9.279370 10.905230 7.065403 8.938875 39 H 9.467414 7.467741 9.521340 5.037069 8.088455 40 H 7.143359 6.521093 7.581778 2.782653 5.628291 41 H 3.371846 5.124643 4.129509 3.185818 4.516370 42 H 3.388286 7.772703 4.646766 6.937085 6.028555 43 H 2.134559 7.862633 3.941962 6.556738 4.534210 44 H 2.799888 5.165122 2.693947 3.631327 2.579790 45 H 4.099203 4.604729 3.798468 2.526326 3.094639 46 H 4.288391 7.320205 6.177624 2.623585 3.062939 47 H 4.441997 8.546111 6.759279 3.893381 2.514761 48 H 3.111579 7.776580 5.647243 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304601 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866417 10.171788 7.449300 5.535799 42 H 11.070750 12.231045 13.937632 11.671100 9.565532 43 H 9.656048 11.097377 13.092064 11.581022 9.260685 44 H 5.955564 7.009276 8.973154 8.261336 6.070359 45 H 4.829145 5.474939 7.277810 6.601014 4.538346 46 H 5.804344 6.860892 8.438118 6.353289 4.009185 47 H 5.388504 6.968754 8.867404 7.527492 5.133052 48 H 6.710704 8.105400 9.918126 8.070738 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506960 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522590 6.479421 6.126624 4.755406 4.377776 47 H 4.895918 6.910537 6.020037 4.915173 4.848635 48 H 3.518310 5.183449 4.621825 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904252488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2589 2499. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000002929 -0.000001231 2 9 -0.000001009 -0.000001304 -0.000000272 3 9 0.000000982 0.000002872 0.000000912 4 8 0.000000479 0.000000887 0.000000176 5 7 -0.000002185 0.000000869 0.000000718 6 7 -0.000001920 0.000001357 0.000001268 7 7 -0.000003102 0.000002079 0.000001654 8 7 0.000000616 -0.000000904 -0.000000557 9 7 0.000001252 0.000001262 0.000000112 10 6 -0.000002487 0.000002232 0.000001631 11 6 -0.000002496 0.000001214 0.000001204 12 6 -0.000001334 -0.000000315 0.000000191 13 6 -0.000000177 -0.000000077 0.000000132 14 6 0.000000645 -0.000001023 -0.000000558 15 6 0.000001784 -0.000000897 -0.000000867 16 6 0.000000312 -0.000001518 -0.000000740 17 6 0.000000156 -0.000002615 -0.000001115 18 6 0.000000453 -0.000001481 -0.000000727 19 6 0.000001175 0.000000776 0.000000056 20 6 0.000000584 -0.000000901 -0.000000521 21 6 0.000000238 -0.000001411 -0.000000651 22 6 0.000000370 -0.000000840 -0.000000499 23 6 0.000000968 0.000000206 -0.000000157 24 6 0.000001298 0.000000760 -0.000000146 25 6 0.000001280 0.000000107 -0.000000240 26 6 0.000000018 0.000000354 0.000000142 27 6 0.000000523 0.000001421 0.000000494 28 6 0.000000535 0.000001831 0.000000564 29 6 0.000000082 0.000001167 0.000000453 30 6 -0.000000431 0.000000067 0.000000197 31 6 -0.000000520 -0.000000222 -0.000000043 32 1 -0.000002778 0.000002914 0.000001990 33 1 -0.000002518 0.000000814 0.000001103 34 1 0.000000472 0.000000540 0.000000076 35 1 0.000000111 -0.000001730 -0.000000752 36 1 0.000000034 -0.000003278 -0.000001345 37 1 -0.000000263 -0.000002217 -0.000000832 38 1 0.000000064 -0.000001245 -0.000000524 39 1 0.000001829 0.000001543 0.000000140 40 1 0.000001522 0.000000552 -0.000000203 41 1 0.000000846 0.000002014 0.000000605 42 1 0.000000121 0.000001473 0.000000586 43 1 -0.000000825 -0.000000475 0.000000046 44 1 -0.000001855 -0.000000895 0.000000145 45 1 -0.000001478 -0.000000592 0.000000207 46 1 0.000002266 -0.000000190 -0.000000703 47 1 0.000002288 -0.000001623 -0.000001300 48 1 0.000001945 -0.000000632 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000042 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 2.73D-12 DEPred=-4.61D-11 R=-5.92D-02 Trust test=-5.92D-02 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.86215144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70851 0.29149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 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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 0.000006 0.000004 NO Predicted change in Energy=-5.740716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947818 6.665229 2 9 0 -2.011084 10.803297 2.889620 3 9 0 2.350925 9.528674 -0.056995 4 8 0 1.107010 8.410700 4.442772 5 7 0 1.133999 11.171119 5.057322 6 7 0 2.182986 10.901964 5.860203 7 7 0 2.700908 12.556618 4.412175 8 7 0 -0.483139 7.355960 6.490742 9 7 0 3.712768 4.224490 12.038974 10 6 0 3.095350 11.756925 5.438419 11 6 0 1.461357 12.153699 4.198999 12 6 0 -0.086778 10.393098 5.138054 13 6 0 -0.044955 9.172883 4.182940 14 6 0 -1.330288 8.308147 4.366305 15 6 0 -1.303744 7.079568 3.447142 16 6 0 -1.463343 7.861026 5.798934 17 6 0 -2.194672 7.256130 8.036027 18 6 0 -0.876022 7.013159 7.769760 19 6 0 2.938091 4.697840 11.320204 20 6 0 0.107444 6.424296 8.696809 21 6 0 -0.143024 6.371689 10.074290 22 6 0 0.779579 5.803385 10.938316 23 6 0 1.975746 5.285401 10.427482 24 6 0 2.242389 5.340020 9.055141 25 6 0 1.310143 5.907414 8.199183 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175566 9.352822 1.966132 28 6 0 1.266258 9.841959 0.672076 29 6 0 0.287211 10.640514 0.103483 30 6 0 -0.829294 10.957353 0.870822 31 6 0 -0.919826 10.467441 2.162859 32 1 0 4.075959 11.809865 5.889648 33 1 0 0.773234 12.537876 3.458344 34 1 0 0.973104 7.974696 5.303977 35 1 0 -2.195474 8.928516 4.118937 36 1 0 -2.751174 7.051713 8.938615 37 1 0 -1.057128 6.792151 10.479406 38 1 0 0.584346 5.765795 12.003940 39 1 0 3.171359 4.937292 8.667604 40 1 0 1.505777 5.947191 7.133921 41 1 0 1.965746 8.735900 2.374019 42 1 0 0.400652 11.001989 -0.911401 43 1 0 -1.628459 11.578204 0.483459 44 1 0 -0.935163 11.038192 4.903915 45 1 0 -0.171146 10.053149 6.171763 46 1 0 -0.415900 6.478995 3.655727 47 1 0 -2.191686 6.465507 3.611390 48 1 0 -1.283282 7.386195 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226028 4.800530 0.000000 5 N 5.455332 3.837417 5.507701 2.828129 0.000000 6 N 5.988028 5.140460 6.076789 3.061573 1.348124 7 N 7.641821 5.253112 5.409660 4.441856 2.188842 8 N 2.555499 5.214099 7.458248 2.799149 4.384663 9 N 9.343796 12.639378 13.277856 9.056302 10.180824 10 C 7.260735 5.786315 5.976524 4.017714 2.082138 11 C 6.583835 3.949165 5.078933 3.767629 1.345119 12 C 4.072402 2.987753 5.803288 2.416289 1.449873 13 C 4.022148 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723326 3.831099 5.624385 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272340 17 C 1.716941 6.253128 9.556355 5.014541 5.939686 18 C 2.539520 6.282458 8.831709 4.117570 5.355944 19 C 8.188671 11.525871 12.374263 8.027283 9.185956 20 C 3.984498 7.575438 9.555074 4.800184 6.068938 21 C 4.696625 8.645709 10.900884 6.118346 7.059411 22 C 6.071652 9.877674 11.715109 7.006954 7.970212 23 C 6.755330 10.156838 11.316819 6.807272 8.011793 24 C 6.293539 9.271089 10.029339 5.656157 7.156312 25 C 4.977573 7.949320 9.075309 4.518664 6.132610 26 C 5.240891 2.369222 3.620487 2.355820 2.961572 27 C 6.417436 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801997 3.615414 2.349650 4.947077 5.053624 30 C 6.869152 2.344334 3.607736 4.795158 4.628930 31 C 5.549279 1.353449 4.062862 3.679165 3.618187 32 H 8.066240 6.860426 6.598646 4.739454 3.123442 33 H 6.731447 3.329360 4.888969 4.256065 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209961 35 H 2.834520 2.249450 6.202285 3.358483 4.122527 36 H 2.452788 7.156288 10.634272 6.078243 6.865021 37 H 4.417688 8.637371 11.406977 6.613936 7.305846 38 H 6.771034 10.732358 12.757202 8.027451 8.819022 39 H 7.120635 9.728968 9.893054 5.845964 7.486359 40 H 4.918574 7.346031 8.077783 3.670174 5.633818 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834455 4.505964 2.589252 5.990065 6.015983 43 H 7.292123 2.556657 4.508675 5.761253 5.358835 44 H 4.094492 2.295684 6.139026 3.359589 2.079094 45 H 3.531362 3.836738 6.740426 2.705685 2.048228 46 H 4.207421 4.672378 5.544381 2.582669 5.136408 47 H 3.481112 4.401135 6.593584 3.918720 5.940849 48 H 4.619300 3.528034 4.881540 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442472 0.000000 9 N 9.225296 11.340912 7.628540 0.000000 10 C 1.319571 1.359510 5.769009 10.034247 0.000000 11 C 2.201634 1.320710 5.661400 11.375694 2.088905 12 C 2.435626 3.602626 3.348295 10.005548 3.475080 13 C 3.281258 4.363711 2.969708 10.016204 4.256174 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708841 6.853219 3.164377 10.350673 6.722713 16 C 4.748345 6.427494 1.301726 8.885642 6.007469 17 C 6.098377 8.074292 2.308076 7.753211 7.415461 18 C 5.303465 7.402550 1.381215 6.860018 6.611374 19 C 8.298972 10.466017 6.487999 1.157935 9.189712 20 C 5.692426 7.917671 2.466479 5.385868 6.926876 21 C 6.610011 8.854425 3.731794 4.830899 7.808914 22 C 7.331595 9.585832 4.877075 3.508269 8.429490 23 C 7.242151 9.464691 5.082446 2.596090 8.247720 24 C 6.414544 8.593408 4.250725 3.508515 7.415180 25 C 5.583745 7.777375 2.869306 4.832063 6.710109 26 C 3.967594 4.256076 4.434069 11.371719 4.565327 27 C 4.310282 4.309769 5.216403 11.584444 4.639187 28 C 5.374074 4.839002 6.564865 12.913084 5.452586 29 C 6.066477 5.297378 7.223490 13.976972 6.131358 30 C 5.828450 5.249873 6.683813 13.809032 6.074955 31 C 4.846299 4.746978 5.348138 12.568731 5.339822 32 H 2.099642 2.152052 6.401872 9.771593 1.080743 33 H 3.229944 2.150831 6.134017 12.303677 3.150048 34 H 3.215913 4.977412 1.977850 8.181074 4.339039 35 H 5.108563 6.101121 3.321217 10.943590 6.142780 36 H 6.974739 8.973173 3.350915 7.706359 8.280835 37 H 6.980396 9.174051 4.069003 5.637113 8.203877 38 H 8.165866 10.403365 5.836394 3.487675 9.236062 39 H 6.666009 8.739801 4.893264 3.488173 7.545913 40 H 5.160498 7.247121 2.520733 5.647836 6.257354 41 H 4.110050 4.392316 4.984845 10.808157 4.448949 42 H 7.002953 6.004041 8.298574 14.987221 6.939130 43 H 6.625239 5.927523 7.431457 14.701556 6.848206 44 H 3.264338 3.970950 4.034994 10.905910 4.128838 45 H 2.521804 4.196690 2.733847 9.136861 3.756414 46 H 5.583599 6.871987 2.968316 9.612883 6.585090 47 H 6.623977 7.853685 3.464492 10.531330 7.699992 48 H 6.029576 6.830816 4.169383 11.308696 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956871 2.518775 1.506668 2.483359 17 C 7.216337 4.762566 4.810562 3.914175 4.677904 18 C 6.681230 4.355775 4.268531 3.669722 4.344235 19 C 10.415476 8.933353 8.936729 8.922449 9.254777 20 C 7.408740 5.334215 5.287056 4.936520 5.475384 21 C 8.397900 6.367207 6.524133 6.143335 6.765165 22 C 9.284918 7.447086 7.593976 7.342800 7.879503 23 C 9.286125 7.636794 7.628241 7.536891 7.918284 24 C 8.403473 6.804572 6.607657 6.599924 6.859354 25 C 7.418923 5.607429 5.350681 5.237017 5.548715 26 C 3.205139 2.506589 1.523979 2.531173 3.006432 27 C 3.593366 3.568862 2.536984 3.623738 3.675330 28 C 4.221539 4.698874 3.806982 4.768852 4.683663 29 C 4.521238 5.054501 4.348131 5.121317 5.137269 30 C 4.213678 4.367949 3.843129 4.414485 4.679716 31 C 3.558000 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181550 6.618920 7.568536 33 H 1.081515 2.856767 3.538029 4.810385 5.840128 34 H 4.350108 2.645667 1.931016 2.509190 3.071340 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138774 5.719102 5.868511 4.950107 5.679093 37 H 8.633220 6.514480 6.807192 6.304195 7.042454 38 H 10.123812 8.306788 8.554081 8.274228 8.860568 39 H 8.658467 7.269044 6.956803 7.080160 7.202021 40 H 6.865601 5.126969 4.638766 4.612708 4.771585 41 H 3.907213 3.820871 2.739721 3.875050 3.818978 42 H 5.344877 6.099528 5.431068 6.173096 6.106329 43 H 4.866558 5.044453 4.688199 5.085142 5.396906 44 H 2.735795 1.091203 2.188984 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765560 4.189095 46 H 6.001791 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319306 6.777347 27 C 4.886683 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537700 7.935275 11.943183 8.798841 29 C 6.574812 8.974355 8.560527 12.967551 9.573612 30 C 5.854531 8.179454 7.946961 12.750070 9.092422 31 C 4.506645 6.814092 6.585691 11.490378 7.752084 32 H 6.803339 8.041409 7.146001 9.020343 7.254902 33 H 5.688020 7.593451 7.199365 11.312012 8.078406 34 H 2.488811 4.244436 3.228607 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027461 2.685804 4.597540 2.150716 41 H 4.924845 7.180330 6.336995 9.863347 6.983872 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720218 8.631106 13.624531 9.850647 44 H 3.342815 5.069564 4.941402 9.816870 6.063094 45 H 2.571805 3.923449 3.505993 8.053145 4.429677 46 H 2.756897 4.791138 4.174004 8.553712 5.068470 47 H 2.695051 4.494719 4.395786 9.426828 5.581145 48 H 3.437681 5.711740 5.399112 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038166 9.086518 9.048284 7.955097 6.740168 27 C 8.738883 9.656884 9.422242 8.215519 7.123193 28 C 10.120794 11.042763 10.790437 9.565358 8.493521 29 C 10.854721 11.875767 11.752163 10.585374 9.433397 30 C 10.305489 11.423935 11.461633 10.390993 9.153357 31 C 8.942558 10.082165 10.175552 9.153885 7.886939 32 H 8.055111 8.510756 8.220186 7.432444 6.915390 33 H 9.090222 10.064958 10.129823 9.235350 8.168651 34 H 5.154732 6.041342 5.872640 4.756451 3.573438 35 H 6.798245 8.069778 8.394587 7.545730 6.169668 36 H 2.924831 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761525 7.499729 6.508662 42 H 11.934013 12.945457 12.795724 11.609558 10.477815 43 H 11.013554 12.184056 12.307447 11.285927 10.016269 44 H 7.009744 8.170529 8.489864 7.732961 6.498082 45 H 5.365040 6.456346 6.741789 6.029313 4.846831 46 H 6.425258 7.410920 7.280200 6.125149 4.893764 47 H 6.780479 7.934146 8.075844 7.110708 5.798458 48 H 7.825597 8.926429 8.915808 7.805243 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532942 5.462904 6.244208 7.014392 7.069434 33 H 3.045270 3.540217 3.908240 3.884752 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287360 8.326458 9.605253 10.008538 9.167165 37 H 8.326603 9.166122 10.530108 11.147956 10.475004 38 H 10.060475 10.675856 12.061975 12.863594 12.365151 39 H 8.191635 8.269814 9.571500 10.685935 10.631846 40 H 5.930641 6.197855 7.548644 8.540447 8.353483 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990766 4.917895 4.969556 4.035292 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347395 3.694100 4.800140 5.516433 5.289827 47 H 4.007578 4.730946 5.656621 5.990077 5.435393 48 H 2.667837 3.178191 3.938665 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375651 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967820 4.926350 0.000000 35 H 2.796750 7.125199 4.719862 3.514823 0.000000 36 H 7.805889 8.862616 8.517793 5.285143 5.201969 37 H 9.093490 8.520089 9.255209 5.683777 6.805546 38 H 11.009763 9.279370 10.905226 7.065400 8.938874 39 H 9.467420 7.467770 9.521358 5.037075 8.088456 40 H 7.143365 6.521119 7.581795 2.782662 5.628293 41 H 3.371846 5.124638 4.129513 3.185817 4.516369 42 H 3.388286 7.772696 4.646767 6.937084 6.028554 43 H 2.134559 7.862628 3.941959 6.556737 4.534210 44 H 2.799889 5.165123 2.693947 3.631328 2.579788 45 H 4.099203 4.604730 3.798469 2.526327 3.094640 46 H 4.288391 7.320203 6.177624 2.623582 3.062939 47 H 4.441998 8.546110 6.759278 3.893379 2.514762 48 H 3.111579 7.776577 5.647243 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304605 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866410 10.171783 7.449304 5.535805 42 H 11.070749 12.231040 13.937629 11.671104 9.565536 43 H 9.656048 11.097373 13.092062 11.581027 9.260690 44 H 5.955561 7.009268 8.973150 8.261347 6.070371 45 H 4.829144 5.474930 7.277806 6.601027 4.538360 46 H 5.804345 6.860892 8.438117 6.353281 4.009176 47 H 5.388505 6.968756 8.867403 7.527482 5.133041 48 H 6.710705 8.105400 9.918125 8.070733 5.680612 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966876 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522588 6.479420 6.126623 4.755405 4.377775 47 H 4.895917 6.910537 6.020037 4.915172 4.848635 48 H 3.518310 5.183449 4.621825 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904077151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000001 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2946 2739. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000002937 -0.000001265 2 9 -0.000000966 -0.000001321 -0.000000267 3 9 0.000001010 0.000002861 0.000000886 4 8 0.000000430 0.000000829 0.000000254 5 7 -0.000002013 0.000000986 0.000000633 6 7 -0.000001961 0.000001261 0.000001265 7 7 -0.000003178 0.000002173 0.000001593 8 7 0.000000613 -0.000000886 -0.000000476 9 7 0.000001296 0.000001271 0.000000174 10 6 -0.000002516 0.000002198 0.000001720 11 6 -0.000002458 0.000001183 0.000001169 12 6 -0.000001475 -0.000000315 0.000000287 13 6 -0.000000081 -0.000000028 0.000000036 14 6 0.000000555 -0.000001073 -0.000000563 15 6 0.000001817 -0.000000886 -0.000000871 16 6 0.000000317 -0.000001506 -0.000000801 17 6 0.000000220 -0.000002633 -0.000001143 18 6 0.000000494 -0.000001542 -0.000000659 19 6 0.000001223 0.000000725 0.000000069 20 6 0.000000595 -0.000000891 -0.000000582 21 6 0.000000196 -0.000001456 -0.000000695 22 6 0.000000256 -0.000000854 -0.000000424 23 6 0.000000936 0.000000237 -0.000000220 24 6 0.000001403 0.000000788 -0.000000197 25 6 0.000001186 0.000000217 -0.000000231 26 6 -0.000000045 0.000000415 0.000000138 27 6 0.000000486 0.000001446 0.000000464 28 6 0.000000550 0.000001809 0.000000599 29 6 0.000000037 0.000001184 0.000000463 30 6 -0.000000430 0.000000093 0.000000180 31 6 -0.000000471 -0.000000275 -0.000000004 32 1 -0.000002769 0.000002919 0.000001992 33 1 -0.000002496 0.000000761 0.000001135 34 1 0.000000499 0.000000565 0.000000079 35 1 0.000000124 -0.000001750 -0.000000748 36 1 0.000000026 -0.000003273 -0.000001338 37 1 -0.000000275 -0.000002286 -0.000000843 38 1 0.000000050 -0.000001301 -0.000000524 39 1 0.000001865 0.000001596 0.000000151 40 1 0.000001548 0.000000591 -0.000000174 41 1 0.000000839 0.000002004 0.000000587 42 1 0.000000119 0.000001482 0.000000575 43 1 -0.000000809 -0.000000463 0.000000038 44 1 -0.000001827 -0.000000910 0.000000162 45 1 -0.000001465 -0.000000565 0.000000181 46 1 0.000002248 -0.000000201 -0.000000709 47 1 0.000002278 -0.000001620 -0.000001302 48 1 0.000001933 -0.000000622 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001243 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 0.000000059 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.77D-11 DEPred=-5.74D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.70940524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45430 0.54570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 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-3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.143899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947814 6.665226 2 9 0 -2.011080 10.803301 2.889626 3 9 0 2.350920 9.528673 -0.056999 4 8 0 1.107010 8.410694 4.442768 5 7 0 1.134004 11.171115 5.057320 6 7 0 2.182996 10.901956 5.860195 7 7 0 2.700908 12.556620 4.412173 8 7 0 -0.483140 7.355959 6.490742 9 7 0 3.712768 4.224501 12.038980 10 6 0 3.095356 11.756921 5.438410 11 6 0 1.461356 12.153700 4.199001 12 6 0 -0.086773 10.393093 5.138055 13 6 0 -0.044954 9.172880 4.182940 14 6 0 -1.330288 8.308146 4.366304 15 6 0 -1.303747 7.079568 3.447140 16 6 0 -1.463344 7.861024 5.798933 17 6 0 -2.194675 7.256126 8.036025 18 6 0 -0.876023 7.013156 7.769759 19 6 0 2.938091 4.697848 11.320209 20 6 0 0.107443 6.424296 8.696809 21 6 0 -0.143031 6.371682 10.074290 22 6 0 0.779573 5.803381 10.938317 23 6 0 1.975746 5.285406 10.427485 24 6 0 2.242394 5.340032 9.055146 25 6 0 1.310147 5.907424 8.199186 26 6 0 0.061341 9.664370 2.744311 27 6 0 1.175564 9.352820 1.966129 28 6 0 1.266255 9.841959 0.672075 29 6 0 0.287210 10.640518 0.103485 30 6 0 -0.829294 10.957358 0.870827 31 6 0 -0.919825 10.467444 2.162863 32 1 0 4.075967 11.809860 5.889634 33 1 0 0.773229 12.537880 3.458352 34 1 0 0.973105 7.974690 5.303975 35 1 0 -2.195473 8.928517 4.118938 36 1 0 -2.751177 7.051709 8.938612 37 1 0 -1.057138 6.792136 10.479404 38 1 0 0.584336 5.765785 12.003939 39 1 0 3.171367 4.937312 8.667610 40 1 0 1.505785 5.947206 7.133925 41 1 0 1.965743 8.735894 2.374013 42 1 0 0.400650 11.001995 -0.911398 43 1 0 -1.628457 11.578213 0.483466 44 1 0 -0.935159 11.038187 4.903921 45 1 0 -0.171137 10.053142 6.171764 46 1 0 -0.415905 6.478992 3.655724 47 1 0 -2.191691 6.465510 3.611387 48 1 0 -1.283284 7.386196 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455336 3.837413 5.507700 2.828131 0.000000 6 N 5.988037 5.140456 6.076783 3.061573 1.348124 7 N 7.641826 5.253105 5.409663 4.441863 2.188841 8 N 2.555499 5.214097 7.458250 2.799150 4.384663 9 N 9.343796 12.639373 13.277861 9.056302 10.180817 10 C 7.260742 5.786310 5.976520 4.017718 2.082138 11 C 6.583837 3.949159 5.078939 3.767636 1.345119 12 C 4.072405 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840160 15 C 3.723323 3.831101 5.624385 2.928297 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272342 17 C 1.716941 6.253126 9.556356 5.014543 5.939690 18 C 2.539520 6.282456 8.831711 4.117572 5.355945 19 C 8.188671 11.525866 12.374268 8.027283 9.185951 20 C 3.984498 7.575434 9.555077 4.800185 6.068937 21 C 4.696625 8.645707 10.900890 6.118350 7.059416 22 C 6.071652 9.877671 11.715115 7.006957 7.970214 23 C 6.755330 10.156834 11.316823 6.807272 8.011789 24 C 6.293540 9.271083 10.029341 5.656154 7.156302 25 C 4.977574 7.949314 9.075310 4.518661 6.132601 26 C 5.240891 2.369221 3.620487 2.355820 2.961570 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584160 29 C 7.801996 3.615414 2.349650 4.947077 5.053620 30 C 6.869151 2.344334 3.607736 4.795158 4.628926 31 C 5.549278 1.353449 4.062862 3.679165 3.618183 32 H 8.066250 6.860420 6.598640 4.739457 3.123442 33 H 6.731445 3.329353 4.888981 4.256073 2.134222 34 H 4.164957 4.768174 5.749198 0.974528 3.209962 35 H 2.834520 2.249450 6.202284 3.358483 4.122526 36 H 2.452788 7.156286 10.634273 6.078245 6.865024 37 H 4.417687 8.637371 11.406984 6.613943 7.305857 38 H 6.771033 10.732356 12.757209 8.027455 8.819028 39 H 7.120636 9.728961 9.893055 5.845959 7.486343 40 H 4.918576 7.346024 8.077781 3.670165 5.633802 41 H 6.582427 4.511668 2.585862 2.263388 3.717825 42 H 8.834455 4.505964 2.589252 5.990066 6.015980 43 H 7.292121 2.556657 4.508675 5.761253 5.358830 44 H 4.094491 2.295684 6.139029 3.359589 2.079094 45 H 3.531369 3.836739 6.740425 2.705684 2.048228 46 H 4.207418 4.672380 5.544384 2.582669 5.136409 47 H 3.481108 4.401136 6.593584 3.918720 5.940849 48 H 4.619298 3.528036 4.881538 3.307601 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481068 6.442475 0.000000 9 N 9.225291 11.340910 7.628540 0.000000 10 C 1.319571 1.359510 5.769012 10.034245 0.000000 11 C 2.201634 1.320710 5.661401 11.375690 2.088905 12 C 2.435627 3.602626 3.348291 10.005539 3.475080 13 C 3.281257 4.363714 2.969707 10.016202 4.256174 14 C 4.615487 5.856805 2.477409 10.048808 5.712248 15 C 5.708840 6.853222 3.164379 10.350678 6.722715 16 C 4.748349 6.427496 1.301726 8.885642 6.007473 17 C 6.098386 8.074296 2.308076 7.753211 7.415469 18 C 5.303470 7.402554 1.381215 6.860019 6.611380 19 C 8.298969 10.466017 6.487999 1.157935 9.189712 20 C 5.692428 7.917673 2.466479 5.385868 6.926880 21 C 6.610021 8.854434 3.731795 4.830899 7.808926 22 C 7.331602 9.585839 4.877076 3.508269 8.429500 23 C 7.242149 9.464691 5.082446 2.596090 8.247721 24 C 6.414533 8.593402 4.250725 3.508515 7.415172 25 C 5.583735 7.777370 2.869305 4.832064 6.710102 26 C 3.967590 4.256077 4.434069 11.371718 4.565324 27 C 4.310277 4.309772 5.216404 11.584446 4.639185 28 C 5.374067 4.839003 6.564866 12.913086 5.452581 29 C 6.066470 5.297375 7.223491 13.976973 6.131351 30 C 5.828443 5.249866 6.683812 13.809031 6.074948 31 C 4.846293 4.746973 5.348137 12.568729 5.339816 32 H 2.099642 2.152052 6.401877 9.771594 1.080743 33 H 3.229944 2.150831 6.134017 12.303672 3.150048 34 H 3.215913 4.977418 1.977851 8.181074 4.339042 35 H 5.108564 6.101120 3.321216 10.943589 6.142780 36 H 6.974749 8.973178 3.350914 7.706359 8.280844 37 H 6.980414 9.174065 4.069004 5.637112 8.203897 38 H 8.165878 10.403376 5.836395 3.487674 9.236077 39 H 6.665991 8.739789 4.893264 3.488173 7.545898 40 H 5.160479 7.247110 2.520732 5.647836 6.257339 41 H 4.110046 4.392323 4.984847 10.808161 4.448950 42 H 7.002945 6.004037 8.298575 14.987223 6.939122 43 H 6.625232 5.927514 7.431456 14.701553 6.848198 44 H 3.264338 3.970948 4.034988 10.905898 4.128838 45 H 2.521805 4.196689 2.733842 9.136849 3.756414 46 H 5.583600 6.871993 2.968319 9.612890 6.585093 47 H 6.623978 7.853687 3.464496 10.531338 7.699994 48 H 6.029574 6.830817 4.169384 11.308700 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216338 4.762566 4.810562 3.914174 4.677904 18 C 6.681230 4.355772 4.268531 3.669722 4.344236 19 C 10.415473 8.933344 8.936727 8.922450 9.254782 20 C 7.408740 5.334210 5.287055 4.936521 5.475387 21 C 8.397905 6.367207 6.524135 6.143336 6.765166 22 C 9.284921 7.447083 7.593977 7.342801 7.879505 23 C 9.286122 7.636787 7.628239 7.536892 7.918289 24 C 8.403465 6.804560 6.607652 6.599924 6.859360 25 C 7.418916 5.607418 5.350676 5.237017 5.548720 26 C 3.205141 2.506589 1.523979 2.531172 3.006432 27 C 3.593371 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698874 3.806982 4.768852 4.683664 29 C 4.521237 5.054501 4.348131 5.121316 5.137270 30 C 4.213674 4.367948 3.843129 4.414485 4.679718 31 C 3.557996 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181550 6.618922 7.568538 33 H 1.081515 2.856767 3.538033 4.810385 5.840131 34 H 4.350112 2.645665 1.931016 2.509191 3.071341 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138775 5.719102 5.868512 4.950107 5.679092 37 H 8.633229 6.514484 6.807196 6.304196 7.042454 38 H 10.123818 8.306789 8.554083 8.274229 8.860570 39 H 8.658456 7.269029 6.956797 7.080159 7.202028 40 H 6.865589 5.126953 4.638758 4.612708 4.771592 41 H 3.907221 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099527 5.431068 6.173095 6.106330 43 H 4.866552 5.044452 4.688199 5.085142 5.396908 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001797 4.198312 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758707 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595946 7.417492 28 C 6.136732 8.537700 7.935276 11.943185 8.798842 29 C 6.574812 8.974355 8.560527 12.967552 9.573613 30 C 5.854531 8.179453 7.946960 12.750068 9.092421 31 C 4.506644 6.814091 6.585690 11.490376 7.752082 32 H 6.803345 8.041420 7.146009 9.020345 7.254909 33 H 5.688019 7.593448 7.199363 11.312008 8.078404 34 H 2.488813 4.244439 3.228609 7.126987 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734845 2.724670 4.588557 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685804 4.597540 2.150717 41 H 4.924846 7.180331 6.336997 9.863351 6.983875 42 H 7.639942 10.041097 9.638632 13.992608 10.647016 43 H 6.488370 8.720217 8.631104 13.624528 9.850645 44 H 3.342812 5.069560 4.941396 9.816858 6.063085 45 H 2.571806 3.923451 3.505990 8.053133 4.429671 46 H 2.756897 4.791137 4.174005 8.553718 5.068473 47 H 2.695052 4.494719 4.395788 9.426836 5.581150 48 H 3.437681 5.711740 5.399113 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038168 9.086519 9.048283 7.955094 6.740165 27 C 8.738887 9.656888 9.422244 8.215518 7.123192 28 C 10.120798 11.042767 10.790439 9.565358 8.493521 29 C 10.854723 11.875770 11.752164 10.585373 9.433396 30 C 10.305489 11.423935 11.461632 10.390991 9.153354 31 C 8.942558 10.082164 10.175550 9.153881 7.886936 32 H 8.055127 8.510770 8.220190 7.432437 6.915385 33 H 9.090223 10.064959 10.129819 9.235343 8.168644 34 H 5.154736 6.041345 5.872640 4.756448 3.573435 35 H 6.798245 8.069778 8.394587 7.545729 6.169668 36 H 2.924829 4.245390 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326505 9.129837 8.761528 7.499729 6.508662 42 H 11.934016 12.945460 12.795725 11.609558 10.477814 43 H 11.013553 12.184055 12.307445 11.285924 10.016265 44 H 7.009739 8.170522 8.489853 7.732947 6.498069 45 H 5.365039 6.456342 6.741778 6.029297 4.846816 46 H 6.425259 7.410923 7.280205 6.125156 4.893771 47 H 6.780481 7.934149 8.075851 7.110718 5.798468 48 H 7.825599 8.926432 8.915812 7.805248 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462900 6.244201 7.014383 7.069425 33 H 3.045275 3.540228 3.908249 3.884756 3.429492 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287360 8.326459 9.605254 10.008537 9.167164 37 H 8.326607 9.166128 10.530113 11.147960 10.475006 38 H 10.060478 10.675861 12.061980 12.863597 12.365152 39 H 8.191630 8.269811 9.571499 10.685933 10.631842 40 H 5.930635 6.197852 7.548641 8.540444 8.353479 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347397 3.694102 4.800143 5.516437 5.289830 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178190 3.938664 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967824 4.926355 0.000000 35 H 2.796749 7.125200 4.719859 3.514824 0.000000 36 H 7.805887 8.862627 8.517791 5.285145 5.201969 37 H 9.093492 8.520112 9.255214 5.683783 6.805546 38 H 11.009764 9.279389 10.905229 7.065404 8.938874 39 H 9.467415 7.467755 9.521348 5.037069 8.088455 40 H 7.143360 6.521105 7.581785 2.782653 5.628292 41 H 3.371846 5.124637 4.129525 3.185817 4.516368 42 H 3.388286 7.772686 4.646771 6.937084 6.028553 43 H 2.134559 7.862618 3.941954 6.556737 4.534209 44 H 2.799890 5.165123 2.693944 3.631326 2.579787 45 H 4.099204 4.604731 3.798467 2.526324 3.094643 46 H 4.288393 7.320206 6.177631 2.623584 3.062939 47 H 4.441998 8.546112 6.759279 3.893381 2.514761 48 H 3.111581 7.776576 5.647246 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304601 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866418 10.171790 7.449303 5.535802 42 H 11.070749 12.231044 13.937632 11.671103 9.565534 43 H 9.656046 11.097374 13.092062 11.581022 9.260686 44 H 5.955557 7.009268 8.973146 8.261330 6.070355 45 H 4.829147 5.474936 7.277805 6.601007 4.538340 46 H 5.804343 6.860892 8.438119 6.353290 4.009186 47 H 5.388504 6.968755 8.867405 7.527495 5.133054 48 H 6.710704 8.105400 9.918127 8.070739 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506963 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522589 6.479423 6.126627 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915170 4.848637 48 H 3.518307 5.183450 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904200178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000000 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2415 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000076 -0.000002936 -0.000001177 2 9 -0.000001028 -0.000001299 -0.000000270 3 9 0.000000995 0.000002872 0.000000914 4 8 0.000000425 0.000000891 0.000000231 5 7 -0.000002193 0.000000501 0.000001069 6 7 -0.000002057 0.000001554 0.000001054 7 7 -0.000002667 0.000002108 0.000001793 8 7 0.000000612 -0.000000861 -0.000000629 9 7 0.000001263 0.000001253 0.000000120 10 6 -0.000002647 0.000002280 0.000001545 11 6 -0.000002474 0.000001148 0.000001223 12 6 -0.000001263 -0.000000230 0.000000252 13 6 -0.000000157 -0.000000030 0.000000038 14 6 0.000000573 -0.000001078 -0.000000598 15 6 0.000001812 -0.000000874 -0.000000862 16 6 0.000000472 -0.000001589 -0.000000675 17 6 0.000000079 -0.000002614 -0.000001089 18 6 0.000000406 -0.000001441 -0.000000828 19 6 0.000001088 0.000000833 -0.000000026 20 6 0.000000634 -0.000000923 -0.000000496 21 6 0.000000215 -0.000001406 -0.000000579 22 6 0.000000468 -0.000000892 -0.000000508 23 6 0.000000998 0.000000187 -0.000000141 24 6 0.000001338 0.000000721 0.000000001 25 6 0.000001266 0.000000124 -0.000000290 26 6 0.000000027 0.000000362 0.000000155 27 6 0.000000495 0.000001457 0.000000478 28 6 0.000000520 0.000001840 0.000000563 29 6 0.000000101 0.000001142 0.000000457 30 6 -0.000000448 0.000000083 0.000000155 31 6 -0.000000474 -0.000000257 0.000000005 32 1 -0.000002823 0.000002924 0.000001966 33 1 -0.000002662 0.000000863 0.000000939 34 1 0.000000487 0.000000535 0.000000089 35 1 0.000000118 -0.000001734 -0.000000753 36 1 0.000000043 -0.000003269 -0.000001365 37 1 -0.000000270 -0.000002226 -0.000000854 38 1 0.000000056 -0.000001250 -0.000000542 39 1 0.000001814 0.000001563 0.000000134 40 1 0.000001510 0.000000568 -0.000000206 41 1 0.000000856 0.000002014 0.000000597 42 1 0.000000114 0.000001477 0.000000581 43 1 -0.000000825 -0.000000472 0.000000034 44 1 -0.000001867 -0.000000890 0.000000120 45 1 -0.000001480 -0.000000580 0.000000170 46 1 0.000002258 -0.000000197 -0.000000703 47 1 0.000002277 -0.000001628 -0.000001295 48 1 0.000001937 -0.000000624 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001240 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 0.000000038 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= -4.05D-11 DEPred=-9.14D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.30745559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 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0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 -0.00000 0.00000 0.00001 0.00001 1.23792 D6 -0.88182 0.00000 0.00000 0.00001 0.00001 -0.88181 D7 -2.98005 -0.00000 0.00000 0.00001 0.00001 -2.98004 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00001 -0.00001 3.08477 D10 -0.00741 0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.822214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947826 6.665231 2 9 0 -2.011084 10.803293 2.889616 3 9 0 2.350934 9.528679 -0.056989 4 8 0 1.107015 8.410707 4.442777 5 7 0 1.133988 11.171130 5.057323 6 7 0 2.182983 10.901975 5.860196 7 7 0 2.700887 12.556638 4.412172 8 7 0 -0.483138 7.355955 6.490741 9 7 0 3.712761 4.224469 12.038969 10 6 0 3.095339 11.756942 5.438408 11 6 0 1.461336 12.153714 4.199002 12 6 0 -0.086783 10.393100 5.138056 13 6 0 -0.044953 9.172885 4.182943 14 6 0 -1.330283 8.308145 4.366304 15 6 0 -1.303731 7.079563 3.447144 16 6 0 -1.463341 7.861025 5.798934 17 6 0 -2.194669 7.256138 8.036030 18 6 0 -0.876020 7.013159 7.769760 19 6 0 2.938085 4.697823 11.320201 20 6 0 0.107445 6.424294 8.696809 21 6 0 -0.143010 6.371714 10.074294 22 6 0 0.779592 5.803406 10.938319 23 6 0 1.975742 5.285390 10.427480 24 6 0 2.242372 5.339981 9.055135 25 6 0 1.310128 5.907380 8.199178 26 6 0 0.061344 9.664372 2.744313 27 6 0 1.175572 9.352826 1.966136 28 6 0 1.266265 9.841961 0.672080 29 6 0 0.287217 10.640513 0.103484 30 6 0 -0.829291 10.957349 0.870821 31 6 0 -0.919824 10.467438 2.162858 32 1 0 4.075951 11.809884 5.889631 33 1 0 0.773206 12.537894 3.458355 34 1 0 0.973107 7.974698 5.303980 35 1 0 -2.195471 8.928509 4.118933 36 1 0 -2.751169 7.051723 8.938619 37 1 0 -1.057100 6.792202 10.479412 38 1 0 0.584369 5.765837 12.003945 39 1 0 3.171330 4.937228 8.667594 40 1 0 1.505751 5.947136 7.133913 41 1 0 1.965753 8.735906 2.374026 42 1 0 0.400660 11.001986 -0.911400 43 1 0 -1.628456 11.578198 0.483455 44 1 0 -0.935173 11.038187 4.903917 45 1 0 -0.171149 10.053150 6.171765 46 1 0 -0.415885 6.478996 3.655732 47 1 0 -2.191671 6.465499 3.611392 48 1 0 -1.283269 7.386188 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226029 4.800530 0.000000 5 N 5.455321 3.837413 5.507703 2.828132 0.000000 6 N 5.988024 5.140456 6.076777 3.061568 1.348124 7 N 7.641811 5.253101 5.409658 4.441859 2.188842 8 N 2.555499 5.214102 7.458247 2.799150 4.384671 9 N 9.343795 12.639383 13.277854 9.056303 10.180842 10 C 7.260729 5.786307 5.976511 4.017712 2.082139 11 C 6.583822 3.949156 5.078942 3.767635 1.345119 12 C 4.072391 2.987754 5.803290 2.416288 1.449872 13 C 4.022144 2.862970 4.883020 1.405511 2.479400 14 C 2.842662 2.978232 5.882736 2.440653 3.840159 15 C 3.723332 3.831102 5.624384 2.928298 5.027531 16 C 1.734084 4.173858 7.184816 2.957709 4.272341 17 C 1.716941 6.253126 9.556353 5.014540 5.939681 18 C 2.539520 6.282459 8.831708 4.117570 5.355946 19 C 8.188670 11.525875 12.374262 8.027283 9.185973 20 C 3.984497 7.575440 9.555073 4.800183 6.068945 21 C 4.696626 8.645703 10.900875 6.118336 7.059398 22 C 6.071652 9.877670 11.715100 7.006945 7.970204 23 C 6.755329 10.156842 11.316817 6.807273 8.011808 24 C 6.293537 9.271100 10.029346 5.656168 7.156348 25 C 4.977571 7.949331 9.075316 4.518677 6.132645 26 C 5.240889 2.369222 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650668 3.586558 28 C 7.575781 4.072179 1.343947 4.036336 4.584163 29 C 7.801996 3.615414 2.349650 4.947077 5.053622 30 C 6.869150 2.344334 3.607736 4.795158 4.628928 31 C 5.549276 1.353449 4.062862 3.679165 3.618184 32 H 8.066237 6.860417 6.598626 4.739449 3.123443 33 H 6.731431 3.329351 4.888992 4.256077 2.134223 34 H 4.164952 4.768176 5.749196 0.974528 3.209969 35 H 2.834520 2.249451 6.202284 3.358483 4.122525 36 H 2.452789 7.156287 10.634271 6.078241 6.865013 37 H 4.417689 8.637358 11.406960 6.613918 7.305814 38 H 6.771035 10.732350 12.757188 8.027437 8.819003 39 H 7.120633 9.728986 9.893069 5.845984 7.486411 40 H 4.918572 7.346050 8.077800 3.670202 5.633875 41 H 6.582425 4.511668 2.585862 2.263386 3.717827 42 H 8.834454 4.505964 2.589251 5.990065 6.015982 43 H 7.292120 2.556656 4.508675 5.761253 5.358831 44 H 4.094475 2.295686 6.139031 3.359589 2.079094 45 H 3.531351 3.836741 6.740426 2.705683 2.048229 46 H 4.207428 4.672380 5.544379 2.582667 5.136408 47 H 3.481122 4.401139 6.593584 3.918720 5.940849 48 H 4.619306 3.528038 4.881539 3.307604 5.218789 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481076 6.442482 0.000000 9 N 9.225321 11.340942 7.628539 0.000000 10 C 1.319571 1.359510 5.769020 10.034280 0.000000 11 C 2.201634 1.320710 5.661408 11.375717 2.088905 12 C 2.435627 3.602626 3.348298 10.005556 3.475080 13 C 3.281254 4.363711 2.969709 10.016206 4.256170 14 C 4.615485 5.856802 2.477408 10.048805 5.712245 15 C 5.708837 6.853218 3.164371 10.350662 6.722710 16 C 4.748348 6.427495 1.301726 8.885641 6.007472 17 C 6.098378 8.074288 2.308077 7.753210 7.415461 18 C 5.303473 7.402555 1.381215 6.860018 6.611382 19 C 8.298996 10.466045 6.487998 1.157935 9.189743 20 C 5.692439 7.917683 2.466478 5.385867 6.926892 21 C 6.610002 8.854415 3.731791 4.830899 7.808907 22 C 7.331592 9.585829 4.877073 3.508270 8.429490 23 C 7.242173 9.464715 5.082445 2.596090 8.247747 24 C 6.414588 8.593456 4.250726 3.508514 7.415232 25 C 5.583789 7.777420 2.869308 4.832063 6.710157 26 C 3.967586 4.256072 4.434070 11.371720 4.565318 27 C 4.310272 4.309767 5.216403 11.584444 4.639176 28 C 5.374063 4.838998 6.564865 12.913083 5.452573 29 C 6.066467 5.297370 7.223490 13.976973 6.131344 30 C 5.828441 5.249862 6.683813 13.809035 6.074943 31 C 4.846291 4.746969 5.348139 12.568734 5.339811 32 H 2.099642 2.152052 6.401884 9.771632 1.080743 33 H 3.229944 2.150830 6.134024 12.303697 3.150048 34 H 3.215918 4.977422 1.977850 8.181075 4.339045 35 H 5.108563 6.101117 3.321217 10.943590 6.142777 36 H 6.974739 8.973167 3.350915 7.706356 8.280835 37 H 6.980368 9.174018 4.068999 5.637113 8.203848 38 H 8.165852 10.403348 5.836392 3.487675 9.236048 39 H 6.666072 8.739871 4.893267 3.488171 7.545987 40 H 5.160565 7.247189 2.520738 5.647836 6.257426 41 H 4.110040 4.392318 4.984844 10.808156 4.448940 42 H 7.002941 6.004032 8.298574 14.987222 6.939115 43 H 6.625231 5.927510 7.431458 14.701558 6.848193 44 H 3.264340 3.970949 4.034994 10.905916 4.128840 45 H 2.521808 4.196691 2.733851 9.136868 3.756417 46 H 5.583594 6.871987 2.968309 9.612870 6.585085 47 H 6.623974 7.853684 3.464484 10.531314 7.699990 48 H 6.029572 6.830815 4.169378 11.308685 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754948 2.547338 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483358 17 C 7.216330 4.762559 4.810559 3.914175 4.677907 18 C 6.681231 4.355773 4.268530 3.669721 4.344232 19 C 10.415497 8.933360 8.936730 8.922447 9.254767 20 C 7.408748 5.334217 5.287056 4.936519 5.475379 21 C 8.397887 6.367193 6.524124 6.143331 6.765163 22 C 9.284912 7.447076 7.593969 7.342797 7.879499 23 C 9.286142 7.636801 7.628242 7.536889 7.918276 24 C 8.403512 6.804593 6.607668 6.599924 6.859341 25 C 7.418960 5.607452 5.350693 5.237018 5.548702 26 C 3.205140 2.506590 1.523980 2.531173 3.006433 27 C 3.593373 3.568863 2.536984 3.623737 3.675330 28 C 4.221544 4.698876 3.806982 4.768852 4.683663 29 C 4.521239 5.054503 4.348132 5.121317 5.137270 30 C 4.213674 4.367950 3.843130 4.414485 4.679718 31 C 3.557995 3.090515 2.553823 3.112267 3.643415 32 H 3.132516 4.460998 5.181545 6.618918 7.568531 33 H 1.081515 2.856767 3.538036 4.810386 5.840134 34 H 4.350118 2.645670 1.931016 2.509189 3.071335 35 H 4.876535 2.762281 2.165304 1.092975 2.159884 36 H 8.138764 5.719093 5.868508 4.950108 5.679097 37 H 8.633185 6.514451 6.807174 6.304189 7.042457 38 H 10.123793 8.306771 8.554069 8.274224 8.860567 39 H 8.658526 7.269077 6.956821 7.080162 7.202005 40 H 6.865661 5.127008 4.638790 4.612712 4.771567 41 H 3.907222 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099529 5.431069 6.173095 6.106329 43 H 4.866551 5.044454 4.688200 5.085142 5.396907 44 H 2.735793 1.091203 2.188983 2.810386 4.234233 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001794 4.198309 2.769942 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239774 2.812165 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861015 6.236301 5.758707 10.319307 6.777348 27 C 4.886682 7.252463 6.585219 10.595944 7.417489 28 C 6.136732 8.537699 7.935273 11.943183 8.798840 29 C 6.574812 8.974354 8.560526 12.967552 9.573612 30 C 5.854531 8.179452 7.946960 12.750072 9.092423 31 C 4.506645 6.814091 6.585690 11.490381 7.752085 32 H 6.803343 8.041413 7.146011 9.020379 7.254921 33 H 5.688019 7.593440 7.199365 11.312030 8.078412 34 H 2.488811 4.244434 3.228606 7.126988 3.829413 35 H 2.120834 4.259163 4.328747 9.803589 5.703636 36 H 3.488710 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734852 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027457 2.685803 4.597539 2.150717 41 H 4.924844 7.180328 6.336993 9.863346 6.983870 42 H 7.639942 10.041096 9.638630 13.992607 10.647015 43 H 6.488370 8.720217 8.631105 13.624533 9.850647 44 H 3.342810 5.069552 4.941397 9.816875 6.063092 45 H 2.571804 3.923441 3.505991 8.053152 4.429679 46 H 2.756897 4.791141 4.174001 8.553700 5.068464 47 H 2.695050 4.494723 4.395782 9.426813 5.581137 48 H 3.437681 5.711743 5.399110 10.229150 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399072 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086511 9.048285 7.955107 6.740179 27 C 8.738873 9.656875 9.422242 8.215528 7.123202 28 C 10.120785 11.042755 10.790437 9.565366 8.493530 29 C 10.854712 11.875760 11.752164 10.585383 9.433406 30 C 10.305481 11.423929 11.461635 10.391003 9.153367 31 C 8.942551 10.082159 10.175555 9.153895 7.886950 32 H 8.055106 8.510759 8.220218 7.432502 6.915443 33 H 9.090207 10.064950 10.129838 9.235386 8.168684 34 H 5.154722 6.041335 5.872640 4.756462 3.573452 35 H 6.798243 8.069776 8.394588 7.545732 6.169671 36 H 2.924835 4.245394 5.261210 5.280065 4.283740 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326488 9.129822 8.761523 7.499737 6.508671 42 H 11.934004 12.945449 12.795724 11.609567 10.477823 43 H 11.013546 12.184050 12.307449 11.285936 10.016278 44 H 7.009728 8.170517 8.489868 7.732978 6.498100 45 H 5.365025 6.456335 6.741794 6.029334 4.846854 46 H 6.425256 7.410915 7.280189 6.125132 4.893748 47 H 6.780480 7.934143 8.075831 7.110687 5.798437 48 H 7.825595 8.926426 8.915800 7.805232 6.523419 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532931 5.462889 6.244189 7.014373 7.069418 33 H 3.045280 3.540236 3.908259 3.884765 3.429497 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287358 8.326457 9.605252 10.008537 9.167164 37 H 8.326587 9.166105 10.530091 11.147940 10.474988 38 H 10.060463 10.675843 12.061962 12.863582 12.365140 39 H 8.191652 8.269830 9.571516 10.685951 10.631862 40 H 5.930662 6.197875 7.548662 8.540465 8.353501 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746690 3.990770 4.917899 4.969562 4.035296 45 H 3.457257 4.471177 5.688347 6.113847 5.417632 46 H 3.347395 3.694099 4.800139 5.516433 5.289828 47 H 4.007579 4.730946 5.656622 5.990079 5.435396 48 H 2.667839 3.178192 3.938666 4.280924 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967825 4.926363 0.000000 35 H 2.796750 7.125197 4.719858 3.514822 0.000000 36 H 7.805887 8.862618 8.517780 5.285141 5.201970 37 H 9.093475 8.520062 9.255174 5.683761 6.805541 38 H 11.009752 9.279358 10.905206 7.065388 8.938871 39 H 9.467437 7.467853 9.521412 5.037093 8.088460 40 H 7.143384 6.521196 7.581849 2.782691 5.628298 41 H 3.371846 5.124623 4.129534 3.185815 4.516368 42 H 3.388286 7.772676 4.646780 6.937083 6.028553 43 H 2.134558 7.862613 3.941957 6.556737 4.534209 44 H 2.799892 5.165125 2.693943 3.631329 2.579785 45 H 4.099205 4.604735 3.798467 2.526328 3.094642 46 H 4.288391 7.320196 6.177632 2.623575 3.062939 47 H 4.442000 8.546106 6.759282 3.893373 2.514763 48 H 3.111582 7.776570 5.647252 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304618 0.000000 38 H 4.709092 2.464152 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753782 4.298222 4.959741 2.479162 0.000000 41 H 8.257100 8.866393 10.171769 7.449320 5.535826 42 H 11.070749 12.231024 13.937616 11.671120 9.565553 43 H 9.656047 11.097358 13.092052 11.581043 9.260707 44 H 5.955548 7.009237 8.973131 8.261376 6.070403 45 H 4.829135 5.474899 7.277787 6.601059 4.538400 46 H 5.804349 6.860895 8.438114 6.353261 4.009153 47 H 5.388510 6.968765 8.867405 7.527454 5.133009 48 H 6.710708 8.105401 9.918123 8.070719 5.680598 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485111 5.966882 4.506965 0.000000 45 H 4.552395 7.169273 6.066826 1.778052 0.000000 46 H 3.522586 6.479419 6.126624 4.755402 4.377773 47 H 4.895916 6.910539 6.020041 4.915169 4.848634 48 H 3.518309 5.183450 4.621828 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902699460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000008 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000002921 -0.000001243 2 9 -0.000000839 -0.000001389 -0.000000296 3 9 0.000001108 0.000002839 0.000000834 4 8 0.000000387 0.000000767 0.000000188 5 7 -0.000001299 0.000000832 0.000000742 6 7 -0.000002321 0.000001365 0.000001012 7 7 -0.000002870 0.000002324 0.000001499 8 7 0.000000583 -0.000000921 -0.000000401 9 7 0.000001368 0.000001237 0.000000252 10 6 -0.000002743 0.000002022 0.000001904 11 6 -0.000002736 0.000001205 0.000001246 12 6 -0.000001690 -0.000000206 0.000000430 13 6 0.000000026 0.000000120 -0.000000215 14 6 0.000000265 -0.000001334 -0.000000688 15 6 0.000001996 -0.000000782 -0.000000856 16 6 0.000000559 -0.000001435 -0.000000844 17 6 0.000000221 -0.000002608 -0.000001186 18 6 0.000000534 -0.000001552 -0.000000675 19 6 0.000001017 0.000000823 -0.000000117 20 6 0.000000690 -0.000000935 -0.000000618 21 6 0.000000150 -0.000001402 -0.000000725 22 6 0.000000452 -0.000000941 -0.000000401 23 6 0.000001022 0.000000206 -0.000000251 24 6 0.000001544 0.000000658 0.000000140 25 6 0.000000949 0.000000325 -0.000000256 26 6 -0.000000172 0.000000442 0.000000243 27 6 0.000000459 0.000001530 0.000000397 28 6 0.000000543 0.000001756 0.000000789 29 6 -0.000000022 0.000001184 0.000000460 30 6 -0.000000454 0.000000112 0.000000124 31 6 -0.000000513 -0.000000330 0.000000254 32 1 -0.000002765 0.000002954 0.000001951 33 1 -0.000002556 0.000000705 0.000001061 34 1 0.000000520 0.000000554 0.000000161 35 1 0.000000126 -0.000001733 -0.000000750 36 1 0.000000022 -0.000003244 -0.000001364 37 1 -0.000000267 -0.000002301 -0.000000873 38 1 0.000000048 -0.000001287 -0.000000551 39 1 0.000001794 0.000001618 0.000000136 40 1 0.000001522 0.000000594 -0.000000175 41 1 0.000000876 0.000001982 0.000000553 42 1 0.000000103 0.000001497 0.000000549 43 1 -0.000000770 -0.000000466 0.000000006 44 1 -0.000001797 -0.000000883 0.000000137 45 1 -0.000001419 -0.000000555 0.000000162 46 1 0.000002209 -0.000000231 -0.000000712 47 1 0.000002229 -0.000001621 -0.000001291 48 1 0.000001909 -0.000000574 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000072 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= 2.32D-11 DEPred=-8.82D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.20002508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.564345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947798 6.665223 2 9 0 -2.011086 10.803307 2.889627 3 9 0 2.350904 9.528665 -0.057009 4 8 0 1.106998 8.410687 4.442759 5 7 0 1.134023 11.171094 5.057321 6 7 0 2.182992 10.901935 5.860225 7 7 0 2.700961 12.556567 4.412188 8 7 0 -0.483143 7.355971 6.490744 9 7 0 3.712788 4.224541 12.038983 10 6 0 3.095373 11.756881 5.438448 11 6 0 1.461409 12.153661 4.198993 12 6 0 -0.086769 10.393096 5.138048 13 6 0 -0.044962 9.172881 4.182934 14 6 0 -1.330300 8.308154 4.366305 15 6 0 -1.303772 7.079578 3.447138 16 6 0 -1.463349 7.861029 5.798934 17 6 0 -2.194681 7.256112 8.036020 18 6 0 -0.876026 7.013157 7.769758 19 6 0 2.938107 4.697880 11.320211 20 6 0 0.107444 6.424304 8.696809 21 6 0 -0.143056 6.371632 10.074283 22 6 0 0.779553 5.803339 10.938310 23 6 0 1.975757 5.285429 10.427486 24 6 0 2.242430 5.340112 9.055154 25 6 0 1.310178 5.907495 8.199194 26 6 0 0.061330 9.664369 2.744306 27 6 0 1.175551 9.352816 1.966122 28 6 0 1.266241 9.841954 0.672067 29 6 0 0.287197 10.640517 0.103480 30 6 0 -0.829303 10.957361 0.870824 31 6 0 -0.919833 10.467447 2.162861 32 1 0 4.075975 11.809814 5.889694 33 1 0 0.773304 12.537836 3.458320 34 1 0 0.973097 7.974693 5.303971 35 1 0 -2.195483 8.928530 4.118946 36 1 0 -2.751185 7.051689 8.938605 37 1 0 -1.057189 6.792033 10.479392 38 1 0 0.584295 5.765699 12.003927 39 1 0 3.171428 4.937442 8.667623 40 1 0 1.505837 5.947320 7.133939 41 1 0 1.965729 8.735887 2.374003 42 1 0 0.400636 11.001993 -0.911404 43 1 0 -1.628465 11.578219 0.483465 44 1 0 -0.935141 11.038205 4.903907 45 1 0 -0.171145 10.053149 6.171757 46 1 0 -0.415935 6.478995 3.655715 47 1 0 -2.191721 6.465527 3.611386 48 1 0 -1.283313 7.386212 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828589 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660343 4.226026 4.800530 0.000000 5 N 5.455354 3.837431 5.507698 2.828121 0.000000 6 N 5.988034 5.140473 6.076818 3.061583 1.348123 7 N 7.641845 5.253142 5.409663 4.441844 2.188841 8 N 2.555499 5.214094 7.458250 2.799146 4.384643 9 N 9.343799 12.639367 13.277857 9.056300 10.180778 10 C 7.260745 5.786338 5.976556 4.017716 2.082138 11 C 6.583866 3.949191 5.078913 3.767610 1.345119 12 C 4.072426 2.987752 5.803284 2.416289 1.449874 13 C 4.022156 2.862966 4.883019 1.405511 2.479399 14 C 2.842659 2.978227 5.882739 2.440652 3.840159 15 C 3.723310 3.831092 5.624387 2.928298 5.027528 16 C 1.734084 4.173857 7.184817 2.957705 4.272338 17 C 1.716940 6.253132 9.556357 5.014544 5.939698 18 C 2.539521 6.282458 8.831712 4.117572 5.355937 19 C 8.188673 11.525862 12.374265 8.027280 9.185914 20 C 3.984498 7.575434 9.555077 4.800184 6.068918 21 C 4.696624 8.645725 10.900906 6.118368 7.059439 22 C 6.071652 9.877684 11.715129 7.006972 7.970225 23 C 6.755332 10.156830 11.316820 6.807270 8.011757 24 C 6.293543 9.271064 10.029320 5.656132 7.156228 25 C 4.977577 7.949294 9.075289 4.518634 6.132527 26 C 5.240897 2.369221 3.620487 2.355819 2.961575 27 C 6.417440 3.620972 2.346366 2.650668 3.586554 28 C 7.575786 4.072179 1.343947 4.036335 4.584162 29 C 7.802001 3.615414 2.349650 4.947076 5.053629 30 C 6.869159 2.344335 3.607736 4.795157 4.628940 31 C 5.549286 1.353449 4.062862 3.679163 3.618196 32 H 8.066244 6.860449 6.598696 4.739463 3.123442 33 H 6.731486 3.329388 4.888913 4.256035 2.134222 34 H 4.164959 4.768172 5.749199 0.974529 3.209940 35 H 2.834519 2.249449 6.202290 3.358482 4.122531 36 H 2.452786 7.156293 10.634275 6.078247 6.865036 37 H 4.417684 8.637405 11.407015 6.613976 7.305919 38 H 6.771032 10.732379 12.757233 8.027480 8.819061 39 H 7.120639 9.728929 9.893018 5.845920 7.486236 40 H 4.918581 7.345988 8.077741 3.670108 5.633685 41 H 6.582430 4.511668 2.585861 2.263388 3.717817 42 H 8.834459 4.505964 2.589253 5.990065 6.015989 43 H 7.292130 2.556658 4.508675 5.761252 5.358847 44 H 4.094534 2.295682 6.139013 3.359589 2.079096 45 H 3.531384 3.836730 6.740426 2.705691 2.048227 46 H 4.207405 4.672374 5.544385 2.582673 5.136406 47 H 3.481088 4.401125 6.593586 3.918721 5.940847 48 H 4.619286 3.528023 4.881542 3.307602 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481037 6.442447 0.000000 9 N 9.225233 11.340831 7.628541 0.000000 10 C 1.319571 1.359511 5.768979 10.034162 0.000000 11 C 2.201634 1.320711 5.661381 11.375636 2.088905 12 C 2.435625 3.602627 3.348287 10.005529 3.475080 13 C 3.281267 4.363713 2.969705 10.016199 4.256181 14 C 4.615487 5.856808 2.477412 10.048812 5.712250 15 C 5.708846 6.853220 3.164390 10.350697 6.722719 16 C 4.748334 6.427490 1.301726 8.885643 6.007459 17 C 6.098371 8.074299 2.308076 7.753214 7.415455 18 C 5.303442 7.402534 1.381215 6.860020 6.611349 19 C 8.298912 10.465944 6.488000 1.157935 9.189633 20 C 5.692389 7.917636 2.466479 5.385869 6.926833 21 C 6.610024 8.854444 3.731800 4.830898 7.808923 22 C 7.331594 9.585832 4.877080 3.508269 8.429482 23 C 7.242096 9.464628 5.082447 2.596090 8.247650 24 C 6.414436 8.593289 4.250722 3.508516 7.415052 25 C 5.583638 7.777266 2.869300 4.832065 6.709990 26 C 3.967615 4.256089 4.434067 11.371714 4.565350 27 C 4.310307 4.309773 5.216403 11.584442 4.639213 28 C 5.374102 4.839013 6.564865 12.913082 5.452619 29 C 6.066505 5.297402 7.223490 13.976969 6.131395 30 C 5.828474 5.249903 6.683811 13.809027 6.074990 31 C 4.846318 4.747004 5.348135 12.568724 5.339849 32 H 2.099642 2.152052 6.401838 9.771490 1.080743 33 H 3.229943 2.150832 6.134002 12.303626 3.150048 34 H 3.215900 4.977386 1.977848 8.181071 4.339019 35 H 5.108564 6.101133 3.321216 10.943590 6.142786 36 H 6.974735 8.973185 3.350914 7.706365 8.280832 37 H 6.980456 9.174122 4.069013 5.637111 8.203938 38 H 8.165895 10.403398 5.836401 3.487673 9.236087 39 H 6.665859 8.739631 4.893258 3.488175 7.545735 40 H 5.160339 7.246958 2.520722 5.647837 6.257181 41 H 4.110074 4.392308 4.984847 10.808158 4.448969 42 H 7.002982 6.004067 8.298574 14.987219 6.939170 43 H 6.625262 5.927559 7.431456 14.701549 6.848242 44 H 3.264333 3.970952 4.034997 10.905896 4.128835 45 H 2.521794 4.196687 2.733837 9.136845 3.756405 46 H 5.583608 6.871985 2.968332 9.612913 6.585097 47 H 6.623979 7.853687 3.464510 10.531364 7.699996 48 H 6.029585 6.830819 4.169393 11.308719 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525524 0.000000 13 C 3.339830 1.550134 0.000000 14 C 4.754951 2.547340 1.559959 0.000000 15 C 5.827335 3.914036 2.551061 1.534591 0.000000 16 C 5.435137 2.956875 2.518776 1.506668 2.483359 17 C 7.216353 4.762583 4.810568 3.914174 4.677898 18 C 6.681223 4.355779 4.268533 3.669724 4.344241 19 C 10.415424 8.933336 8.936724 8.922454 9.254799 20 C 7.408718 5.334211 5.287056 4.936523 5.475396 21 C 8.397928 6.367240 6.524155 6.143344 6.765168 22 C 9.284929 7.447108 7.593993 7.342808 7.879511 23 C 9.286080 7.636781 7.628237 7.536895 7.918304 24 C 8.403378 6.804524 6.607633 6.599923 6.859384 25 C 7.418832 5.607379 5.350653 5.237015 5.548743 26 C 3.205138 2.506587 1.523978 2.531173 3.006430 27 C 3.593350 3.568859 2.536984 3.623740 3.675331 28 C 4.221526 4.698870 3.806981 4.768854 4.683664 29 C 4.521239 5.054498 4.348130 5.121317 5.137267 30 C 4.213692 4.367946 3.843128 4.414485 4.679712 31 C 3.558014 3.090512 2.553820 3.112266 3.643409 32 H 3.132516 4.460998 5.181560 6.618924 7.568546 33 H 1.081515 2.856767 3.538015 4.810384 5.840115 34 H 4.350081 2.645661 1.931016 2.509194 3.071351 35 H 4.876550 2.762281 2.165304 1.092975 2.159883 36 H 8.138796 5.719121 5.868518 4.950106 5.679084 37 H 8.633296 6.514547 6.807233 6.304208 7.042449 38 H 10.123852 8.306830 8.554109 8.274238 8.860571 39 H 8.658328 7.268969 6.956762 7.080155 7.202058 40 H 6.865461 5.126880 4.638712 4.612701 4.771626 41 H 3.907187 3.820869 2.739722 3.875053 3.818981 42 H 5.344879 6.099524 5.431067 6.173096 6.106327 43 H 4.866580 5.044451 4.688199 5.085143 5.396902 44 H 2.735799 1.091202 2.188985 2.810399 4.234240 45 H 3.311975 1.091438 2.178580 2.765558 4.189096 46 H 6.001784 4.198315 2.769946 2.164908 1.091999 47 H 6.785684 4.710342 3.502143 2.169613 1.092012 48 H 5.788106 4.239769 2.812160 2.173156 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608780 5.702090 0.000000 20 C 3.595727 2.535415 1.474240 4.227934 0.000000 21 C 4.715940 3.024233 2.501926 3.721202 1.401056 22 C 5.973097 4.402261 3.774165 2.455044 2.421086 23 C 6.315430 5.195695 4.263945 1.438155 2.789780 24 C 5.539928 4.939398 3.765115 2.454976 2.421167 25 C 4.155719 3.758914 2.487246 3.722105 1.400458 26 C 3.861015 6.236307 5.758709 10.319302 6.777347 27 C 4.886683 7.252468 6.585223 10.595943 7.417492 28 C 6.136733 8.537703 7.935277 11.943182 8.798842 29 C 6.574812 8.974358 8.560529 12.967548 9.573613 30 C 5.854532 8.179458 7.946963 12.750065 9.092422 31 C 4.506645 6.814096 6.585692 11.490372 7.752082 32 H 6.803327 8.041396 7.145969 9.020247 7.254850 33 H 5.688023 7.593476 7.199365 11.311967 8.078391 34 H 2.488811 4.244440 3.228609 7.126984 3.829414 35 H 2.120834 4.259161 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209957 6.601553 2.936637 37 H 4.818134 2.734835 2.724671 4.588556 2.160833 38 H 6.861866 5.068365 4.649395 2.673600 3.405610 39 H 6.185297 5.879650 4.636447 2.673583 3.405819 40 H 3.776319 4.027471 2.685805 4.597540 2.150716 41 H 4.924846 7.180333 6.336998 9.863349 6.983875 42 H 7.639943 10.041100 9.638633 13.992605 10.647016 43 H 6.488372 8.720223 8.631108 13.624525 9.850646 44 H 3.342832 5.069596 4.941417 9.816859 6.063099 45 H 2.571806 3.923467 3.505997 8.053131 4.429674 46 H 2.756897 4.791130 4.174011 8.553740 5.068486 47 H 2.695053 4.494710 4.395795 9.426860 5.581163 48 H 3.437680 5.711734 5.399117 10.229180 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791630 2.429169 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038187 9.086534 9.048281 7.955074 6.740143 27 C 8.738904 9.656902 9.422242 8.215498 7.123170 28 C 10.120815 11.042781 10.790437 9.565337 8.493500 29 C 10.854741 11.875784 11.752161 10.585353 9.433376 30 C 10.305507 11.423950 11.461629 10.390972 9.153334 31 C 8.942576 10.082178 10.175548 9.153862 7.886915 32 H 8.055111 8.510738 8.220101 7.432299 6.915258 33 H 9.090255 10.064975 10.129786 9.235265 8.168570 34 H 5.154752 6.041358 5.872637 4.756427 3.573408 35 H 6.798251 8.069782 8.394587 7.545725 6.169663 36 H 2.924821 4.245387 5.261218 5.280083 4.283758 37 H 1.084662 2.135824 3.386932 3.876083 3.403842 38 H 2.149354 1.084012 2.156848 3.409662 3.875952 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397721 3.875753 3.392105 2.145307 1.083807 41 H 8.326522 9.129852 8.761526 7.499709 6.508640 42 H 11.934033 12.945474 12.795723 11.609539 10.477794 43 H 11.013572 12.184070 12.307443 11.285906 10.016247 44 H 7.009785 8.170558 8.489857 7.732922 6.498043 45 H 5.365078 6.456372 6.741777 6.029266 4.846779 46 H 6.425263 7.410931 7.280225 6.125186 4.893800 47 H 6.780477 7.934152 8.075872 7.110757 5.798506 48 H 7.825602 8.926438 8.915826 7.805270 6.523453 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532971 5.462940 6.244254 7.014440 7.069475 33 H 3.045248 3.540171 3.908193 3.884723 3.429488 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022256 4.969794 5.021809 4.066067 36 H 7.287365 8.326462 9.605256 10.008541 9.167169 37 H 8.326641 9.166161 10.530146 11.147993 10.475040 38 H 10.060502 10.675885 12.062005 12.863621 12.365176 39 H 8.191595 8.269775 9.571463 10.685898 10.631808 40 H 5.930592 6.197808 7.548600 8.540406 8.353442 41 H 2.150799 1.082289 2.146917 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746681 3.990757 4.917882 4.969543 4.035281 45 H 3.457256 4.471177 5.688345 6.113842 5.417625 46 H 3.347395 3.694103 4.800142 5.516433 5.289825 47 H 4.007575 4.730946 5.656621 5.990074 5.435387 48 H 2.667832 3.178191 3.938664 4.280918 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375683 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434364 4.967804 4.926319 0.000000 35 H 2.796752 7.125204 4.719874 3.514825 0.000000 36 H 7.805893 8.862603 8.517825 5.285147 5.201966 37 H 9.093526 8.520142 9.255290 5.683813 6.805557 38 H 11.009787 9.279386 10.905272 7.065425 8.938881 39 H 9.467381 7.467570 9.521230 5.037034 8.088447 40 H 7.143321 6.520935 7.581667 2.782595 5.628282 41 H 3.371847 5.124670 4.129460 3.185820 4.516373 42 H 3.388286 7.772748 4.646739 6.937085 6.028558 43 H 2.134559 7.862670 3.941969 6.556737 4.534213 44 H 2.799880 5.165118 2.693956 3.631326 2.579797 45 H 4.099198 4.604721 3.798472 2.526326 3.094633 46 H 4.288388 7.320215 6.177605 2.623599 3.062940 47 H 4.441991 8.546116 6.759270 3.893392 2.514759 48 H 3.111571 7.776593 5.647224 3.725151 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304575 0.000000 38 H 4.709076 2.464151 0.000000 39 H 6.294507 4.960163 4.302347 0.000000 40 H 4.753808 4.298221 4.959739 2.479160 0.000000 41 H 8.257106 8.866450 10.171815 7.449265 5.535756 42 H 11.070752 12.231077 13.937657 11.671068 9.565496 43 H 9.656053 11.097409 13.092087 11.580990 9.260652 44 H 5.955595 7.009344 8.973199 8.261282 6.070299 45 H 4.829164 5.475004 7.277852 6.600954 4.538270 46 H 5.804335 6.860887 8.438122 6.353328 4.009230 47 H 5.388492 6.968736 8.867399 7.527546 5.133113 48 H 6.710696 8.105398 9.918130 8.070765 5.680646 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485101 5.966862 4.506952 0.000000 45 H 4.552400 7.169268 6.066819 1.778053 0.000000 46 H 3.522594 6.479419 6.126621 4.755413 4.377782 47 H 4.895921 6.910533 6.020030 4.915179 4.848635 48 H 3.518312 5.183445 4.621817 4.442185 4.752203 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907912128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000026 -0.000020 0.000028 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2274 1362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 -0.000002952 -0.000001214 2 9 -0.000001222 -0.000001187 -0.000000234 3 9 0.000000833 0.000002909 0.000000991 4 8 0.000000606 0.000000972 0.000000410 5 7 -0.000003153 0.000000842 0.000001061 6 7 -0.000001602 0.000001352 0.000001322 7 7 -0.000003212 0.000001962 0.000001940 8 7 0.000000684 -0.000000905 -0.000000642 9 7 0.000001218 0.000001224 0.000000077 10 6 -0.000002205 0.000002470 0.000001316 11 6 -0.000002355 0.000000969 0.000000970 12 6 -0.000000726 -0.000000268 -0.000000012 13 6 -0.000000369 -0.000000395 0.000000564 14 6 0.000001184 -0.000000478 -0.000000436 15 6 0.000001395 -0.000001115 -0.000000913 16 6 -0.000000045 -0.000001671 -0.000000546 17 6 0.000000114 -0.000002626 -0.000001011 18 6 0.000000346 -0.000001401 -0.000000912 19 6 0.000001055 0.000000937 -0.000000102 20 6 0.000000383 -0.000000800 -0.000000400 21 6 0.000000273 -0.000001479 -0.000000418 22 6 0.000000257 -0.000000727 -0.000000615 23 6 0.000001077 0.000000086 0.000000142 24 6 0.000000963 0.000000926 -0.000000503 25 6 0.000001897 -0.000000180 -0.000000294 26 6 0.000000279 0.000000357 -0.000000167 27 6 0.000000522 0.000001285 0.000000652 28 6 0.000000536 0.000001926 0.000000232 29 6 0.000000193 0.000001188 0.000000429 30 6 -0.000000406 0.000000041 0.000000297 31 6 -0.000000433 -0.000000183 -0.000000499 32 1 -0.000002766 0.000002867 0.000002049 33 1 -0.000002461 0.000001010 0.000001145 34 1 0.000000432 0.000000565 -0.000000095 35 1 0.000000098 -0.000001784 -0.000000728 36 1 0.000000070 -0.000003336 -0.000001304 37 1 -0.000000264 -0.000002148 -0.000000785 38 1 0.000000023 -0.000001214 -0.000000501 39 1 0.000001919 0.000001492 0.000000102 40 1 0.000001544 0.000000520 -0.000000200 41 1 0.000000765 0.000002063 0.000000661 42 1 0.000000147 0.000001447 0.000000625 43 1 -0.000000912 -0.000000463 0.000000096 44 1 -0.000001964 -0.000001020 0.000000216 45 1 -0.000001612 -0.000000577 0.000000176 46 1 0.000002347 -0.000000137 -0.000000694 47 1 0.000002394 -0.000001623 -0.000001331 48 1 0.000001987 -0.000000739 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000140 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 6.73D-11 DEPred=-4.56D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05662 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.78806692D-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: 0.34372 0.65628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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D98 -3.13386 0.00000 0.00000 -0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02607 -0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 -0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.857650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947814 6.665227 2 9 0 -2.011082 10.803300 2.889624 3 9 0 2.350921 9.528674 -0.056999 4 8 0 1.107010 8.410695 4.442769 5 7 0 1.134003 11.171115 5.057321 6 7 0 2.182993 10.901956 5.860198 7 7 0 2.700910 12.556617 4.412175 8 7 0 -0.483140 7.355959 6.490742 9 7 0 3.712769 4.224500 12.038978 10 6 0 3.095355 11.756920 5.438414 11 6 0 1.461358 12.153698 4.199001 12 6 0 -0.086775 10.393095 5.138055 13 6 0 -0.044955 9.172881 4.182939 14 6 0 -1.330288 8.308147 4.366304 15 6 0 -1.303747 7.079568 3.447141 16 6 0 -1.463344 7.861024 5.798933 17 6 0 -2.194674 7.256127 8.036025 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938091 4.697848 11.320208 20 6 0 0.107444 6.424297 8.696809 21 6 0 -0.143029 6.371683 10.074290 22 6 0 0.779575 5.803382 10.938316 23 6 0 1.975746 5.285406 10.427484 24 6 0 2.242393 5.340031 9.055145 25 6 0 1.310147 5.907423 8.199185 26 6 0 0.061340 9.664370 2.744311 27 6 0 1.175564 9.352821 1.966130 28 6 0 1.266255 9.841959 0.672075 29 6 0 0.287209 10.640518 0.103484 30 6 0 -0.829294 10.957357 0.870825 31 6 0 -0.919826 10.467443 2.162862 32 1 0 4.075966 11.809858 5.889640 33 1 0 0.773232 12.537879 3.458351 34 1 0 0.973105 7.974692 5.303975 35 1 0 -2.195474 8.928516 4.118937 36 1 0 -2.751176 7.051709 8.938612 37 1 0 -1.057136 6.792138 10.479404 38 1 0 0.584338 5.765787 12.003939 39 1 0 3.171366 4.937310 8.667608 40 1 0 1.505784 5.947204 7.133924 41 1 0 1.965743 8.735896 2.374014 42 1 0 0.400650 11.001993 -0.911399 43 1 0 -1.628458 11.578211 0.483464 44 1 0 -0.935159 11.038189 4.903919 45 1 0 -0.171140 10.053144 6.171764 46 1 0 -0.415904 6.478993 3.655724 47 1 0 -2.191691 6.465509 3.611388 48 1 0 -1.283284 7.386196 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455335 3.837415 5.507701 2.828130 0.000000 6 N 5.988034 5.140458 6.076785 3.061572 1.348124 7 N 7.641825 5.253108 5.409663 4.441860 2.188841 8 N 2.555499 5.214098 7.458250 2.799149 4.384662 9 N 9.343796 12.639374 13.277859 9.056302 10.180817 10 C 7.260740 5.786313 5.976522 4.017716 2.082138 11 C 6.583837 3.949162 5.078937 3.767633 1.345119 12 C 4.072405 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723324 3.831100 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272341 17 C 1.716941 6.253126 9.556356 5.014542 5.939689 18 C 2.539520 6.282457 8.831711 4.117571 5.355944 19 C 8.188671 11.525867 12.374267 8.027282 9.185950 20 C 3.984498 7.575435 9.555077 4.800184 6.068936 21 C 4.696625 8.645708 10.900889 6.118349 7.059414 22 C 6.071652 9.877672 11.715113 7.006956 7.970212 23 C 6.755330 10.156835 11.316822 6.807272 8.011788 24 C 6.293540 9.271084 10.029340 5.656155 7.156302 25 C 4.977573 7.949315 9.075309 4.518661 6.132601 26 C 5.240891 2.369221 3.620487 2.355820 2.961571 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584161 29 C 7.801997 3.615414 2.349650 4.947077 5.053622 30 C 6.869152 2.344334 3.607736 4.795158 4.628928 31 C 5.549279 1.353449 4.062862 3.679165 3.618185 32 H 8.066247 6.860423 6.598643 4.739456 3.123442 33 H 6.731447 3.329357 4.888977 4.256070 2.134222 34 H 4.164956 4.768174 5.749198 0.974528 3.209961 35 H 2.834520 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156286 10.634273 6.078244 6.865023 37 H 4.417687 8.637372 11.406983 6.613941 7.305855 38 H 6.771034 10.732357 12.757208 8.027454 8.819025 39 H 7.120635 9.728963 9.893054 5.845959 7.486344 40 H 4.918576 7.346026 8.077781 3.670167 5.633804 41 H 6.582427 4.511668 2.585862 2.263388 3.717825 42 H 8.834455 4.505964 2.589252 5.990066 6.015981 43 H 7.292122 2.556657 4.508675 5.761253 5.358832 44 H 4.094492 2.295684 6.139028 3.359589 2.079095 45 H 3.531367 3.836738 6.740425 2.705684 2.048228 46 H 4.207419 4.672380 5.544383 2.582669 5.136409 47 H 3.481109 4.401135 6.593584 3.918720 5.940849 48 H 4.619299 3.528035 4.881539 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481065 6.442473 0.000000 9 N 9.225290 11.340907 7.628540 0.000000 10 C 1.319571 1.359510 5.769010 10.034242 0.000000 11 C 2.201634 1.320710 5.661400 11.375689 2.088905 12 C 2.435626 3.602626 3.348292 10.005540 3.475080 13 C 3.281257 4.363713 2.969707 10.016202 4.256174 14 C 4.615486 5.856805 2.477409 10.048807 5.712248 15 C 5.708840 6.853221 3.164379 10.350677 6.722714 16 C 4.748347 6.427495 1.301726 8.885641 6.007471 17 C 6.098382 8.074294 2.308076 7.753211 7.415465 18 C 5.303467 7.402551 1.381215 6.860018 6.611376 19 C 8.298967 10.466013 6.487998 1.157935 9.189708 20 C 5.692425 7.917671 2.466479 5.385868 6.926877 21 C 6.610017 8.854430 3.731795 4.830898 7.808921 22 C 7.331598 9.585835 4.877076 3.508269 8.429495 23 C 7.242147 9.464688 5.082446 2.596090 8.247717 24 C 6.414533 8.593400 4.250725 3.508515 7.415170 25 C 5.583734 7.777368 2.869305 4.832063 6.710100 26 C 3.967592 4.256077 4.434069 11.371718 4.565326 27 C 4.310278 4.309772 5.216404 11.584445 4.639186 28 C 5.374070 4.839004 6.564866 12.913085 5.452584 29 C 6.066473 5.297377 7.223491 13.976972 6.131354 30 C 5.828446 5.249870 6.683812 13.809031 6.074951 31 C 4.846296 4.746976 5.348137 12.568729 5.339819 32 H 2.099642 2.152052 6.401873 9.771588 1.080743 33 H 3.229944 2.150831 6.134016 12.303671 3.150048 34 H 3.215912 4.977415 1.977851 8.181074 4.339040 35 H 5.108564 6.101121 3.321216 10.943589 6.142780 36 H 6.974745 8.973176 3.350915 7.706359 8.280841 37 H 6.980409 9.174061 4.069004 5.637112 8.203890 38 H 8.165874 10.403371 5.836395 3.487674 9.236071 39 H 6.665991 8.739788 4.893264 3.488173 7.545897 40 H 5.160480 7.247109 2.520732 5.647836 6.257338 41 H 4.110047 4.392321 4.984847 10.808160 4.448950 42 H 7.002948 6.004040 8.298575 14.987222 6.939126 43 H 6.625235 5.927518 7.431457 14.701554 6.848202 44 H 3.264338 3.970949 4.034990 10.905900 4.128838 45 H 2.521805 4.196689 2.733843 9.136851 3.756414 46 H 5.583599 6.871991 2.968318 9.612889 6.585092 47 H 6.623977 7.853687 3.464495 10.531336 7.699993 48 H 6.029574 6.830817 4.169384 11.308699 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216338 4.762567 4.810562 3.914174 4.677904 18 C 6.681229 4.355773 4.268531 3.669722 4.344236 19 C 10.415471 8.933346 8.936727 8.922449 9.254781 20 C 7.408738 5.334211 5.287056 4.936521 5.475386 21 C 8.397903 6.367207 6.524135 6.143336 6.765166 22 C 9.284919 7.447084 7.593977 7.342801 7.879505 23 C 9.286121 7.636789 7.628239 7.536892 7.918288 24 C 8.403464 6.804562 6.607653 6.599924 6.859359 25 C 7.418915 5.607420 5.350677 5.237017 5.548720 26 C 3.205141 2.506589 1.523979 2.531173 3.006432 27 C 3.593370 3.568862 2.536984 3.623738 3.675330 28 C 4.221541 4.698874 3.806982 4.768852 4.683664 29 C 4.521238 5.054501 4.348131 5.121317 5.137270 30 C 4.213677 4.367949 3.843129 4.414485 4.679717 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181550 6.618921 7.568537 33 H 1.081515 2.856767 3.538032 4.810386 5.840131 34 H 4.350110 2.645665 1.931016 2.509191 3.071341 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138775 5.719102 5.868512 4.950107 5.679092 37 H 8.633227 6.514484 6.807196 6.304196 7.042454 38 H 10.123816 8.306789 8.554083 8.274229 8.860569 39 H 8.658455 7.269031 6.956798 7.080159 7.202027 40 H 6.865589 5.126956 4.638759 4.612708 4.771591 41 H 3.907218 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099527 5.431068 6.173096 6.106330 43 H 4.866555 5.044453 4.688199 5.085142 5.396907 44 H 2.735794 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001795 4.198312 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438154 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319305 6.777347 27 C 4.886683 7.252466 6.585222 10.595945 7.417491 28 C 6.136733 8.537700 7.935275 11.943184 8.798842 29 C 6.574812 8.974355 8.560527 12.967551 9.573613 30 C 5.854531 8.179453 7.946960 12.750068 9.092422 31 C 4.506644 6.814091 6.585690 11.490376 7.752083 32 H 6.803342 8.041415 7.146004 9.020339 7.254904 33 H 5.688019 7.593450 7.199363 11.312007 8.078404 34 H 2.488812 4.244438 3.228608 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180331 6.336996 9.863350 6.983874 42 H 7.639942 10.041097 9.638631 13.992608 10.647016 43 H 6.488370 8.720217 8.631105 13.624529 9.850646 44 H 3.342813 5.069562 4.941398 9.816861 6.063088 45 H 2.571805 3.923451 3.505990 8.053136 4.429672 46 H 2.756897 4.791137 4.174005 8.553717 5.068473 47 H 2.695052 4.494719 4.395788 9.426834 5.581149 48 H 3.437681 5.711740 5.399113 10.229162 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038168 9.086519 9.048284 7.955095 6.740165 27 C 8.738886 9.656887 9.422244 8.215518 7.123192 28 C 10.120798 11.042766 10.790439 9.565358 8.493521 29 C 10.854723 11.875769 11.752164 10.585373 9.433396 30 C 10.305490 11.423935 11.461632 10.390991 9.153355 31 C 8.942559 10.082165 10.175551 9.153882 7.886936 32 H 8.055120 8.510763 8.220184 7.432434 6.915381 33 H 9.090223 10.064958 10.129819 9.235343 8.168644 34 H 5.154735 6.041344 5.872639 4.756449 3.573435 35 H 6.798246 8.069778 8.394587 7.545730 6.169668 36 H 2.924829 4.245391 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326504 9.129836 8.761527 7.499729 6.508662 42 H 11.934015 12.945459 12.795725 11.609558 10.477814 43 H 11.013554 12.184056 12.307446 11.285924 10.016266 44 H 7.009741 8.170524 8.489856 7.732950 6.498072 45 H 5.365040 6.456343 6.741781 6.029301 4.846819 46 H 6.425259 7.410922 7.280204 6.125155 4.893770 47 H 6.780481 7.934149 8.075849 7.110717 5.798466 48 H 7.825599 8.926431 8.915811 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244204 7.014387 7.069429 33 H 3.045274 3.540224 3.908246 3.884756 3.429494 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066064 36 H 7.287360 8.326459 9.605254 10.008537 9.167164 37 H 8.326607 9.166127 10.530112 11.147960 10.475006 38 H 10.060477 10.675860 12.061979 12.863597 12.365152 39 H 8.191631 8.269812 9.571499 10.685933 10.631843 40 H 5.930636 6.197852 7.548641 8.540445 8.353480 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688346 6.113845 5.417630 46 H 3.347397 3.694102 4.800142 5.516436 5.289829 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178190 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434365 4.967821 4.926353 0.000000 35 H 2.796749 7.125200 4.719861 3.514824 0.000000 36 H 7.805888 8.862623 8.517792 5.285145 5.201969 37 H 9.093492 8.520105 9.255213 5.683782 6.805546 38 H 11.009764 9.279381 10.905228 7.065403 8.938874 39 H 9.467416 7.467753 9.521348 5.037070 8.088455 40 H 7.143361 6.521103 7.581785 2.782654 5.628292 41 H 3.371846 5.124637 4.129521 3.185817 4.516368 42 H 3.388286 7.772691 4.646771 6.937084 6.028553 43 H 2.134559 7.862623 3.941957 6.556737 4.534209 44 H 2.799890 5.165123 2.693945 3.631326 2.579788 45 H 4.099203 4.604731 3.798468 2.526324 3.094642 46 H 4.288392 7.320205 6.177629 2.623584 3.062939 47 H 4.441998 8.546111 6.759280 3.893381 2.514761 48 H 3.111580 7.776576 5.647246 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304601 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753792 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866416 10.171788 7.449303 5.535802 42 H 11.070749 12.231043 13.937631 11.671103 9.565534 43 H 9.656047 11.097374 13.092062 11.581023 9.260687 44 H 5.955559 7.009269 8.973148 8.261334 6.070358 45 H 4.829146 5.474935 7.277806 6.601011 4.538344 46 H 5.804344 6.860892 8.438118 6.353289 4.009184 47 H 5.388504 6.968755 8.867405 7.527492 5.133052 48 H 6.710704 8.105400 9.918126 8.070738 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522589 6.479422 6.126626 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915171 4.848636 48 H 3.518308 5.183450 4.621827 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904428325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000018 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000002949 -0.000001204 2 9 -0.000001017 -0.000001300 -0.000000265 3 9 0.000000999 0.000002867 0.000000906 4 8 0.000000443 0.000000879 0.000000202 5 7 -0.000002243 0.000000561 0.000000969 6 7 -0.000001986 0.000001485 0.000001175 7 7 -0.000002758 0.000002011 0.000001832 8 7 0.000000602 -0.000000824 -0.000000656 9 7 0.000001253 0.000001279 0.000000116 10 6 -0.000002599 0.000002370 0.000001463 11 6 -0.000002422 0.000001247 0.000001188 12 6 -0.000001326 -0.000000274 0.000000234 13 6 -0.000000169 -0.000000039 0.000000029 14 6 0.000000565 -0.000001080 -0.000000564 15 6 0.000001812 -0.000000863 -0.000000851 16 6 0.000000440 -0.000001564 -0.000000732 17 6 0.000000074 -0.000002611 -0.000001097 18 6 0.000000424 -0.000001487 -0.000000732 19 6 0.000001176 0.000000761 0.000000050 20 6 0.000000638 -0.000000925 -0.000000515 21 6 0.000000205 -0.000001424 -0.000000595 22 6 0.000000393 -0.000000882 -0.000000502 23 6 0.000000978 0.000000205 -0.000000172 24 6 0.000001358 0.000000751 -0.000000044 25 6 0.000001239 0.000000157 -0.000000290 26 6 0.000000019 0.000000370 0.000000167 27 6 0.000000499 0.000001453 0.000000466 28 6 0.000000509 0.000001840 0.000000580 29 6 0.000000098 0.000001144 0.000000461 30 6 -0.000000434 0.000000084 0.000000153 31 6 -0.000000483 -0.000000254 0.000000012 32 1 -0.000002848 0.000002912 0.000001965 33 1 -0.000002635 0.000000835 0.000000982 34 1 0.000000488 0.000000534 0.000000097 35 1 0.000000127 -0.000001737 -0.000000750 36 1 0.000000043 -0.000003274 -0.000001357 37 1 -0.000000279 -0.000002250 -0.000000853 38 1 0.000000047 -0.000001272 -0.000000535 39 1 0.000001836 0.000001581 0.000000135 40 1 0.000001524 0.000000585 -0.000000205 41 1 0.000000858 0.000002006 0.000000596 42 1 0.000000113 0.000001478 0.000000584 43 1 -0.000000821 -0.000000469 0.000000037 44 1 -0.000001856 -0.000000886 0.000000123 45 1 -0.000001475 -0.000000583 0.000000200 46 1 0.000002257 -0.000000199 -0.000000706 47 1 0.000002282 -0.000001624 -0.000001298 48 1 0.000001938 -0.000000625 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001241 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 0.000000031 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= -8.32D-11 DEPred=-8.86D-11 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.10634535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86962 0.13038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 0.00000 2.09080 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.346541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947811 6.665227 2 9 0 -2.011083 10.803301 2.889622 3 9 0 2.350920 9.528671 -0.056998 4 8 0 1.107008 8.410697 4.442770 5 7 0 1.134004 11.171115 5.057322 6 7 0 2.182990 10.901957 5.860204 7 7 0 2.700918 12.556609 4.412175 8 7 0 -0.483140 7.355962 6.490743 9 7 0 3.712772 4.224503 12.038977 10 6 0 3.095356 11.756915 5.438419 11 6 0 1.461365 12.153693 4.198998 12 6 0 -0.086776 10.393097 5.138054 13 6 0 -0.044956 9.172883 4.182940 14 6 0 -1.330290 8.308149 4.366305 15 6 0 -1.303750 7.079571 3.447141 16 6 0 -1.463345 7.861026 5.798934 17 6 0 -2.194676 7.256123 8.036025 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938094 4.697850 11.320206 20 6 0 0.107444 6.424298 8.696809 21 6 0 -0.143032 6.371676 10.074289 22 6 0 0.779573 5.803375 10.938315 23 6 0 1.975748 5.285408 10.427483 24 6 0 2.242398 5.340041 9.055145 25 6 0 1.310151 5.907432 8.199186 26 6 0 0.061339 9.664371 2.744310 27 6 0 1.175563 9.352820 1.966130 28 6 0 1.266254 9.841957 0.672075 29 6 0 0.287209 10.640515 0.103483 30 6 0 -0.829295 10.957356 0.870824 31 6 0 -0.919827 10.467443 2.162860 32 1 0 4.075966 11.809852 5.889648 33 1 0 0.773244 12.537872 3.458343 34 1 0 0.973103 7.974694 5.303976 35 1 0 -2.195476 8.928520 4.118940 36 1 0 -2.751178 7.051703 8.938611 37 1 0 -1.057142 6.792124 10.479403 38 1 0 0.584334 5.765774 12.003937 39 1 0 3.171374 4.937326 8.667609 40 1 0 1.505790 5.947220 7.133925 41 1 0 1.965742 8.735896 2.374016 42 1 0 0.400650 11.001990 -0.911401 43 1 0 -1.628458 11.578209 0.483462 44 1 0 -0.935159 11.038193 4.903916 45 1 0 -0.171144 10.053148 6.171763 46 1 0 -0.415908 6.478996 3.655724 47 1 0 -2.191694 6.465512 3.611390 48 1 0 -1.283289 7.386199 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828583 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660341 4.226028 4.800530 0.000000 5 N 5.455339 3.837418 5.507701 2.828128 0.000000 6 N 5.988034 5.140461 6.076791 3.061574 1.348124 7 N 7.641829 5.253114 5.409659 4.441854 2.188842 8 N 2.555499 5.214098 7.458248 2.799148 4.384659 9 N 9.343796 12.639375 13.277855 9.056301 10.180814 10 C 7.260741 5.786317 5.976526 4.017714 2.082138 11 C 6.583843 3.949167 5.078931 3.767627 1.345119 12 C 4.072409 2.987754 5.803288 2.416289 1.449873 13 C 4.022151 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723321 3.831099 5.624384 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272341 17 C 1.716941 6.253130 9.556355 5.014542 5.939691 18 C 2.539520 6.282459 8.831710 4.117571 5.355944 19 C 8.188671 11.525868 12.374263 8.027281 9.185947 20 C 3.984498 7.575437 9.555075 4.800183 6.068934 21 C 4.696625 8.645713 10.900889 6.118350 7.059418 22 C 6.071652 9.877676 11.715113 7.006957 7.970215 23 C 6.755330 10.156836 11.316819 6.807271 8.011786 24 C 6.293540 9.271083 10.029334 5.656151 7.156294 25 C 4.977574 7.949314 9.075304 4.518657 6.132593 26 C 5.240893 2.369221 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575784 4.072179 1.343947 4.036336 4.584162 29 C 7.801999 3.615414 2.349650 4.947077 5.053624 30 C 6.869155 2.344334 3.607736 4.795158 4.628931 31 C 5.549282 1.353449 4.062862 3.679165 3.618187 32 H 8.066246 6.860427 6.598649 4.739454 3.123442 33 H 6.731456 3.329362 4.888964 4.256062 2.134223 34 H 4.164956 4.768174 5.749197 0.974529 3.209958 35 H 2.834520 2.249451 6.202286 3.358482 4.122527 36 H 2.452788 7.156291 10.634273 6.078244 6.865027 37 H 4.417687 8.637379 11.406985 6.613945 7.305863 38 H 6.771034 10.732363 12.757209 8.027457 8.819031 39 H 7.120636 9.728960 9.893046 5.845954 7.486332 40 H 4.918576 7.346022 8.077773 3.670159 5.633790 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834457 4.505964 2.589252 5.990065 6.015984 43 H 7.292126 2.556657 4.508675 5.761253 5.358836 44 H 4.094501 2.295684 6.139025 3.359589 2.079095 45 H 3.531370 3.836737 6.740426 2.705686 2.048228 46 H 4.207416 4.672377 5.544380 2.582669 5.136407 47 H 3.481104 4.401134 6.593584 3.918721 5.940848 48 H 4.619296 3.528032 4.881540 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481061 6.442468 0.000000 9 N 9.225284 11.340897 7.628540 0.000000 10 C 1.319571 1.359510 5.769004 10.034232 0.000000 11 C 2.201634 1.320710 5.661397 11.375683 2.088905 12 C 2.435626 3.602626 3.348292 10.005541 3.475080 13 C 3.281259 4.363711 2.969707 10.016202 4.256174 14 C 4.615486 5.856804 2.477410 10.048808 5.712247 15 C 5.708841 6.853218 3.164380 10.350678 6.722713 16 C 4.748344 6.427494 1.301726 8.885642 6.007469 17 C 6.098382 8.074297 2.308076 7.753211 7.415465 18 C 5.303464 7.402549 1.381215 6.860018 6.611372 19 C 8.298961 10.466004 6.487999 1.157935 9.189698 20 C 5.692421 7.917666 2.466479 5.385868 6.926871 21 C 6.610018 8.854432 3.731795 4.830898 7.808921 22 C 7.331598 9.585835 4.877076 3.508269 8.429493 23 C 7.242141 9.464680 5.082446 2.596090 8.247708 24 C 6.414521 8.593385 4.250725 3.508515 7.415155 25 C 5.583723 7.777354 2.869305 4.832063 6.710085 26 C 3.967596 4.256077 4.434068 11.371717 4.565328 27 C 4.310283 4.309768 5.216403 11.584442 4.639188 28 C 5.374075 4.839002 6.564865 12.913083 5.452588 29 C 6.066479 5.297379 7.223490 13.976970 6.131360 30 C 5.828451 5.249874 6.683812 13.809030 6.074957 31 C 4.846300 4.746980 5.348137 12.568729 5.339823 32 H 2.099642 2.152052 6.401867 9.771575 1.080743 33 H 3.229944 2.150831 6.134014 12.303666 3.150048 34 H 3.215911 4.977408 1.977849 8.181073 4.339036 35 H 5.108563 6.101122 3.321216 10.943589 6.142780 36 H 6.974745 8.973180 3.350915 7.706360 8.280841 37 H 6.980414 9.174070 4.069005 5.637112 8.203896 38 H 8.165876 10.403375 5.836396 3.487674 9.236073 39 H 6.665976 8.739766 4.893263 3.488173 7.545875 40 H 5.160464 7.247088 2.520731 5.647836 6.257318 41 H 4.110052 4.392314 4.984845 10.808157 4.448950 42 H 7.002954 6.004042 8.298574 14.987220 6.939132 43 H 6.625241 5.927525 7.431457 14.701553 6.848208 44 H 3.264338 3.970950 4.034992 10.905904 4.128838 45 H 2.521804 4.196690 2.733843 9.136854 3.756413 46 H 5.583600 6.871986 2.968320 9.612891 6.585090 47 H 6.623977 7.853685 3.464495 10.531337 7.699992 48 H 6.029577 6.830816 4.169385 11.308701 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956872 2.518776 1.506668 2.483359 17 C 7.216342 4.762571 4.810564 3.914174 4.677902 18 C 6.681230 4.355776 4.268531 3.669722 4.344236 19 C 10.415466 8.933347 8.936727 8.922450 9.254782 20 C 7.408736 5.334213 5.287056 4.936521 5.475387 21 C 8.397907 6.367213 6.524137 6.143337 6.765165 22 C 9.284922 7.447089 7.593980 7.342801 7.879505 23 C 9.286116 7.636790 7.628239 7.536892 7.918289 24 C 8.403453 6.804560 6.607651 6.599923 6.859361 25 C 7.418904 5.607417 5.350674 5.237017 5.548722 26 C 3.205139 2.506589 1.523979 2.531173 3.006431 27 C 3.593364 3.568862 2.536984 3.623738 3.675330 28 C 4.221537 4.698874 3.806981 4.768852 4.683663 29 C 4.521237 5.054501 4.348131 5.121317 5.137269 30 C 4.213679 4.367949 3.843129 4.414485 4.679715 31 C 3.558001 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181550 6.618920 7.568537 33 H 1.081515 2.856767 3.538028 4.810385 5.840127 34 H 4.350104 2.645666 1.931016 2.509191 3.071342 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138781 5.719108 5.868513 4.950107 5.679090 37 H 8.633237 6.514494 6.807201 6.304198 7.042453 38 H 10.123822 8.306796 8.554087 8.274230 8.860569 39 H 8.658438 7.269026 6.956794 7.080159 7.202030 40 H 6.865572 5.126948 4.638753 4.612707 4.771594 41 H 3.907210 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099527 5.431068 6.173096 6.106328 43 H 4.866559 5.044453 4.688199 5.085142 5.396905 44 H 2.735795 1.091203 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001790 4.198312 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758708 10.319304 6.777347 27 C 4.886683 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537701 7.935275 11.943182 8.798841 29 C 6.574812 8.974356 8.560527 12.967550 9.573612 30 C 5.854532 8.179455 7.946961 12.750068 9.092422 31 C 4.506645 6.814094 6.585691 11.490376 7.752083 32 H 6.803339 8.041413 7.145999 9.020327 7.254896 33 H 5.688021 7.593456 7.199365 11.312003 8.078403 34 H 2.488811 4.244438 3.228607 7.126986 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027463 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336995 9.863347 6.983872 42 H 7.639942 10.041098 9.638632 13.992606 10.647015 43 H 6.488371 8.720220 8.631106 13.624529 9.850647 44 H 3.342817 5.069570 4.941404 9.816864 6.063093 45 H 2.571805 3.923455 3.505994 8.053139 4.429675 46 H 2.756897 4.791135 4.174006 8.553719 5.068474 47 H 2.695051 4.494716 4.395787 9.426834 5.581149 48 H 3.437681 5.711738 5.399113 10.229164 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038170 9.086521 9.048283 7.955091 6.740162 27 C 8.738887 9.656887 9.422242 8.215514 7.123187 28 C 10.120799 11.042767 10.790437 9.565353 8.493516 29 C 10.854725 11.875771 11.752162 10.585369 9.433392 30 C 10.305493 11.423938 11.461632 10.390988 9.153352 31 C 8.942562 10.082167 10.175551 9.153879 7.886934 32 H 8.055118 8.510759 8.220173 7.432415 6.915364 33 H 9.090229 10.064962 10.129816 9.235333 8.168635 34 H 5.154736 6.041345 5.872639 4.756446 3.573431 35 H 6.798246 8.069778 8.394587 7.545729 6.169667 36 H 2.924829 4.245390 5.261214 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326504 9.129835 8.761524 7.499724 6.508657 42 H 11.934017 12.945460 12.795723 11.609554 10.477810 43 H 11.013557 12.184059 12.307446 11.285922 10.016264 44 H 7.009750 8.170532 8.489860 7.732950 6.498071 45 H 5.365047 6.456350 6.741784 6.029300 4.846817 46 H 6.425259 7.410923 7.280206 6.125158 4.893772 47 H 6.780478 7.934147 8.075850 7.110719 5.798469 48 H 7.825598 8.926432 8.915812 7.805250 6.523435 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532944 5.462905 6.244210 7.014394 7.069436 33 H 3.045268 3.540213 3.908236 3.884749 3.429492 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022253 4.969791 5.021807 4.066065 36 H 7.287362 8.326459 9.605254 10.008539 9.167167 37 H 8.326611 9.166131 10.530116 11.147964 10.475011 38 H 10.060480 10.675862 12.061981 12.863599 12.365156 39 H 8.191626 8.269805 9.571492 10.685926 10.631837 40 H 5.930630 6.197844 7.548634 8.540438 8.353474 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347394 3.694099 4.800139 5.516433 5.289826 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667836 3.178191 3.938665 4.280921 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967817 4.926347 0.000000 35 H 2.796750 7.125199 4.719863 3.514823 0.000000 36 H 7.805891 8.862621 8.517801 5.285144 5.201969 37 H 9.093498 8.520108 9.255226 5.683785 6.805548 38 H 11.009768 9.279381 10.905236 7.065405 8.938875 39 H 9.467411 7.467728 9.521332 5.037065 8.088454 40 H 7.143355 6.521080 7.581769 2.782647 5.628291 41 H 3.371846 5.124639 4.129508 3.185817 4.516369 42 H 3.388286 7.772699 4.646764 6.937084 6.028555 43 H 2.134559 7.862631 3.941959 6.556737 4.534211 44 H 2.799888 5.165123 2.693948 3.631327 2.579789 45 H 4.099203 4.604730 3.798469 2.526326 3.094639 46 H 4.288390 7.320203 6.177622 2.623585 3.062939 47 H 4.441997 8.546110 6.759277 3.893381 2.514762 48 H 3.111578 7.776578 5.647241 3.725145 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866418 10.171789 7.449295 5.535793 42 H 11.070751 12.231048 13.937634 11.671096 9.565527 43 H 9.656051 11.097381 13.092067 11.581018 9.260682 44 H 5.955569 7.009282 8.973158 8.261330 6.070353 45 H 4.829151 5.474946 7.277814 6.601008 4.538338 46 H 5.804342 6.860891 8.438118 6.353293 4.009189 47 H 5.388500 6.968751 8.867402 7.527496 5.133057 48 H 6.710702 8.105399 9.918126 8.070741 5.680620 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506961 0.000000 45 H 4.552397 7.169271 6.066824 1.778052 0.000000 46 H 3.522588 6.479419 6.126623 4.755406 4.377776 47 H 4.895917 6.910537 6.020037 4.915172 4.848635 48 H 3.518310 5.183448 4.621824 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904989693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2214 1207. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3594 3344. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000002918 -0.000001194 2 9 -0.000000989 -0.000001317 -0.000000266 3 9 0.000001011 0.000002868 0.000000893 4 8 0.000000456 0.000000854 0.000000262 5 7 -0.000002057 0.000000606 0.000001021 6 7 -0.000001980 0.000001338 0.000000981 7 7 -0.000002825 0.000002159 0.000001922 8 7 0.000000608 -0.000000912 -0.000000677 9 7 0.000001298 0.000001226 0.000000184 10 6 -0.000002622 0.000002312 0.000001524 11 6 -0.000002534 0.000001238 0.000001137 12 6 -0.000001332 -0.000000214 0.000000261 13 6 -0.000000150 -0.000000051 0.000000023 14 6 0.000000540 -0.000001075 -0.000000580 15 6 0.000001808 -0.000000879 -0.000000865 16 6 0.000000426 -0.000001557 -0.000000683 17 6 0.000000058 -0.000002563 -0.000001100 18 6 0.000000419 -0.000001459 -0.000000801 19 6 0.000000905 0.000000952 -0.000000234 20 6 0.000000625 -0.000000915 -0.000000498 21 6 0.000000199 -0.000001385 -0.000000510 22 6 0.000000570 -0.000000901 -0.000000517 23 6 0.000001079 0.000000139 -0.000000075 24 6 0.000001318 0.000000676 0.000000097 25 6 0.000001332 0.000000074 -0.000000317 26 6 -0.000000017 0.000000404 0.000000123 27 6 0.000000472 0.000001455 0.000000476 28 6 0.000000540 0.000001824 0.000000581 29 6 0.000000069 0.000001171 0.000000461 30 6 -0.000000444 0.000000096 0.000000165 31 6 -0.000000463 -0.000000288 0.000000008 32 1 -0.000002811 0.000002903 0.000001974 33 1 -0.000002642 0.000000859 0.000001018 34 1 0.000000498 0.000000539 0.000000089 35 1 0.000000131 -0.000001758 -0.000000746 36 1 0.000000049 -0.000003266 -0.000001338 37 1 -0.000000261 -0.000002197 -0.000000853 38 1 0.000000046 -0.000001212 -0.000000552 39 1 0.000001788 0.000001546 0.000000107 40 1 0.000001496 0.000000543 -0.000000213 41 1 0.000000851 0.000002004 0.000000593 42 1 0.000000116 0.000001484 0.000000575 43 1 -0.000000822 -0.000000464 0.000000037 44 1 -0.000001854 -0.000000919 0.000000158 45 1 -0.000001478 -0.000000566 0.000000165 46 1 0.000002249 -0.000000202 -0.000000708 47 1 0.000002287 -0.000001621 -0.000001306 48 1 0.000001937 -0.000000630 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000092 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.05D-11 DEPred=-2.35D-12 R=-4.46D+00 Trust test=-4.46D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.96444547D-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: 0.14626 0.85374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 0.00000 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-0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.173161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947814 6.665227 2 9 0 -2.011082 10.803300 2.889623 3 9 0 2.350921 9.528673 -0.056997 4 8 0 1.107010 8.410696 4.442770 5 7 0 1.134002 11.171116 5.057321 6 7 0 2.182992 10.901957 5.860199 7 7 0 2.700911 12.556616 4.412174 8 7 0 -0.483140 7.355960 6.490742 9 7 0 3.712769 4.224499 12.038977 10 6 0 3.095355 11.756919 5.438413 11 6 0 1.461359 12.153698 4.199000 12 6 0 -0.086775 10.393096 5.138055 13 6 0 -0.044955 9.172882 4.182940 14 6 0 -1.330289 8.308147 4.366304 15 6 0 -1.303747 7.079569 3.447141 16 6 0 -1.463344 7.861025 5.798933 17 6 0 -2.194674 7.256126 8.036025 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938092 4.697847 11.320207 20 6 0 0.107444 6.424297 8.696809 21 6 0 -0.143030 6.371682 10.074290 22 6 0 0.779575 5.803380 10.938316 23 6 0 1.975747 5.285406 10.427484 24 6 0 2.242394 5.340032 9.055145 25 6 0 1.310147 5.907424 8.199185 26 6 0 0.061340 9.664370 2.744311 27 6 0 1.175564 9.352821 1.966130 28 6 0 1.266256 9.841958 0.672075 29 6 0 0.287210 10.640517 0.103484 30 6 0 -0.829294 10.957356 0.870825 31 6 0 -0.919826 10.467443 2.162861 32 1 0 4.075965 11.809857 5.889640 33 1 0 0.773233 12.537878 3.458349 34 1 0 0.973104 7.974693 5.303976 35 1 0 -2.195474 8.928517 4.118938 36 1 0 -2.751176 7.051708 8.938613 37 1 0 -1.057137 6.792136 10.479404 38 1 0 0.584338 5.765784 12.003939 39 1 0 3.171368 4.937312 8.667608 40 1 0 1.505785 5.947207 7.133924 41 1 0 1.965743 8.735896 2.374016 42 1 0 0.400651 11.001992 -0.911399 43 1 0 -1.628457 11.578210 0.483463 44 1 0 -0.935160 11.038190 4.903918 45 1 0 -0.171142 10.053145 6.171764 46 1 0 -0.415905 6.478994 3.655725 47 1 0 -2.191691 6.465510 3.611389 48 1 0 -1.283285 7.386197 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800530 0.000000 5 N 5.455335 3.837416 5.507701 2.828130 0.000000 6 N 5.988034 5.140458 6.076785 3.061572 1.348124 7 N 7.641826 5.253109 5.409660 4.441858 2.188842 8 N 2.555499 5.214098 7.458249 2.799149 4.384662 9 N 9.343796 12.639374 13.277857 9.056302 10.180817 10 C 7.260740 5.786313 5.976521 4.017715 2.082138 11 C 6.583838 3.949163 5.078935 3.767632 1.345119 12 C 4.072405 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723323 3.831100 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272341 17 C 1.716941 6.253128 9.556355 5.014542 5.939689 18 C 2.539520 6.282458 8.831710 4.117571 5.355944 19 C 8.188671 11.525868 12.374265 8.027282 9.185950 20 C 3.984498 7.575436 9.555076 4.800184 6.068936 21 C 4.696625 8.645710 10.900888 6.118349 7.059415 22 C 6.071652 9.877673 11.715112 7.006956 7.970214 23 C 6.755330 10.156836 11.316820 6.807272 8.011789 24 C 6.293540 9.271085 10.029338 5.656154 7.156302 25 C 4.977574 7.949316 9.075307 4.518661 6.132600 26 C 5.240892 2.369221 3.620487 2.355820 2.961571 27 C 6.417436 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584161 29 C 7.801997 3.615414 2.349650 4.947077 5.053622 30 C 6.869153 2.344334 3.607736 4.795158 4.628928 31 C 5.549280 1.353449 4.062862 3.679165 3.618185 32 H 8.066246 6.860423 6.598641 4.739454 3.123442 33 H 6.731449 3.329357 4.888974 4.256069 2.134223 34 H 4.164956 4.768174 5.749197 0.974528 3.209961 35 H 2.834520 2.249451 6.202285 3.358483 4.122527 36 H 2.452788 7.156288 10.634273 6.078244 6.865024 37 H 4.417687 8.637374 11.406983 6.613942 7.305856 38 H 6.771034 10.732359 12.757207 8.027455 8.819027 39 H 7.120636 9.728963 9.893052 5.845958 7.486343 40 H 4.918576 7.346025 8.077779 3.670165 5.633802 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834456 4.505964 2.589252 5.990065 6.015982 43 H 7.292123 2.556657 4.508675 5.761253 5.358833 44 H 4.094494 2.295684 6.139027 3.359589 2.079094 45 H 3.531367 3.836738 6.740425 2.705685 2.048228 46 H 4.207418 4.672379 5.544382 2.582669 5.136408 47 H 3.481108 4.401135 6.593584 3.918720 5.940849 48 H 4.619298 3.528035 4.881539 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481065 6.442472 0.000000 9 N 9.225290 11.340906 7.628540 0.000000 10 C 1.319571 1.359510 5.769009 10.034241 0.000000 11 C 2.201634 1.320710 5.661400 11.375689 2.088905 12 C 2.435627 3.602626 3.348292 10.005541 3.475080 13 C 3.281257 4.363712 2.969707 10.016202 4.256173 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708840 6.853220 3.164379 10.350677 6.722713 16 C 4.748346 6.427495 1.301726 8.885642 6.007471 17 C 6.098383 8.074295 2.308077 7.753211 7.415466 18 C 5.303467 7.402551 1.381215 6.860018 6.611376 19 C 8.298967 10.466013 6.487999 1.157935 9.189708 20 C 5.692425 7.917670 2.466479 5.385868 6.926876 21 C 6.610018 8.854432 3.731795 4.830898 7.808922 22 C 7.331599 9.585836 4.877076 3.508269 8.429496 23 C 7.242147 9.464688 5.082446 2.596090 8.247717 24 C 6.414532 8.593398 4.250725 3.508515 7.415169 25 C 5.583733 7.777366 2.869305 4.832063 6.710098 26 C 3.967592 4.256076 4.434068 11.371718 4.565325 27 C 4.310279 4.309769 5.216403 11.584444 4.639185 28 C 5.374070 4.839002 6.564865 12.913084 5.452583 29 C 6.066473 5.297376 7.223490 13.976972 6.131354 30 C 5.828446 5.249869 6.683812 13.809031 6.074951 31 C 4.846296 4.746976 5.348137 12.568729 5.339819 32 H 2.099642 2.152052 6.401872 9.771588 1.080743 33 H 3.229944 2.150831 6.134016 12.303671 3.150048 34 H 3.215912 4.977414 1.977850 8.181073 4.339039 35 H 5.108564 6.101121 3.321216 10.943589 6.142780 36 H 6.974745 8.973177 3.350915 7.706359 8.280841 37 H 6.980411 9.174063 4.069004 5.637112 8.203892 38 H 8.165875 10.403373 5.836395 3.487674 9.236073 39 H 6.665990 8.739785 4.893264 3.488173 7.545894 40 H 5.160478 7.247105 2.520732 5.647836 6.257335 41 H 4.110047 4.392318 4.984846 10.808158 4.448948 42 H 7.002948 6.004039 8.298574 14.987221 6.939126 43 H 6.625236 5.927518 7.431457 14.701554 6.848202 44 H 3.264338 3.970950 4.034991 10.905902 4.128838 45 H 2.521805 4.196690 2.733843 9.136853 3.756414 46 H 5.583598 6.871989 2.968318 9.612888 6.585090 47 H 6.623976 7.853686 3.464494 10.531336 7.699992 48 H 6.029575 6.830816 4.169384 11.308699 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956871 2.518775 1.506668 2.483359 17 C 7.216339 4.762567 4.810562 3.914175 4.677904 18 C 6.681230 4.355774 4.268531 3.669722 4.344236 19 C 10.415471 8.933347 8.936727 8.922449 9.254780 20 C 7.408739 5.334212 5.287056 4.936521 5.475386 21 C 8.397905 6.367209 6.524135 6.143336 6.765166 22 C 9.284921 7.447086 7.593978 7.342801 7.879504 23 C 9.286121 7.636790 7.628239 7.536892 7.918288 24 C 8.403463 6.804563 6.607653 6.599924 6.859359 25 C 7.418914 5.607420 5.350677 5.237017 5.548719 26 C 3.205140 2.506589 1.523979 2.531173 3.006432 27 C 3.593368 3.568862 2.536984 3.623738 3.675330 28 C 4.221540 4.698874 3.806981 4.768852 4.683664 29 C 4.521237 5.054501 4.348131 5.121317 5.137270 30 C 4.213676 4.367949 3.843129 4.414485 4.679717 31 C 3.557998 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538031 4.810386 5.840130 34 H 4.350109 2.645666 1.931016 2.509191 3.071340 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138776 5.719103 5.868512 4.950107 5.679092 37 H 8.633229 6.514486 6.807197 6.304196 7.042454 38 H 10.123818 8.306791 8.554084 8.274229 8.860569 39 H 8.658453 7.269031 6.956797 7.080159 7.202027 40 H 6.865587 5.126955 4.638758 4.612708 4.771591 41 H 3.907216 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099527 5.431068 6.173096 6.106329 43 H 4.866555 5.044453 4.688199 5.085142 5.396907 44 H 2.735794 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001793 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319305 6.777347 27 C 4.886683 7.252466 6.585221 10.595944 7.417491 28 C 6.136732 8.537700 7.935275 11.943183 8.798841 29 C 6.574812 8.974356 8.560527 12.967551 9.573613 30 C 5.854531 8.179454 7.946961 12.750068 9.092422 31 C 4.506645 6.814092 6.585690 11.490376 7.752083 32 H 6.803342 8.041415 7.146004 9.020339 7.254904 33 H 5.688020 7.593451 7.199364 11.312007 8.078404 34 H 2.488812 4.244438 3.228608 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336995 9.863348 6.983873 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720218 8.631105 13.624529 9.850646 44 H 3.342814 5.069564 4.941400 9.816862 6.063089 45 H 2.571805 3.923452 3.505991 8.053137 4.429673 46 H 2.756897 4.791137 4.174005 8.553716 5.068473 47 H 2.695051 4.494718 4.395787 9.426833 5.581148 48 H 3.437681 5.711739 5.399113 10.229162 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038169 9.086519 9.048283 7.955094 6.740165 27 C 8.738886 9.656886 9.422243 8.215517 7.123190 28 C 10.120797 11.042766 10.790438 9.565356 8.493519 29 C 10.854723 11.875769 11.752163 10.585372 9.433395 30 C 10.305490 11.423936 11.461632 10.390991 9.153354 31 C 8.942560 10.082165 10.175551 9.153882 7.886936 32 H 8.055121 8.510764 8.220184 7.432432 6.915379 33 H 9.090225 10.064960 10.129819 9.235342 8.168643 34 H 5.154735 6.041345 5.872639 4.756448 3.573435 35 H 6.798246 8.069778 8.394587 7.545730 6.169668 36 H 2.924829 4.245391 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326503 9.129835 8.761526 7.499727 6.508660 42 H 11.934016 12.945459 12.795724 11.609557 10.477813 43 H 11.013555 12.184057 12.307446 11.285924 10.016266 44 H 7.009744 8.170527 8.489858 7.732951 6.498073 45 H 5.365042 6.456345 6.741782 6.029301 4.846820 46 H 6.425259 7.410922 7.280204 6.125155 4.893769 47 H 6.780480 7.934148 8.075849 7.110716 5.798466 48 H 7.825598 8.926431 8.915811 7.805248 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462900 6.244203 7.014386 7.069429 33 H 3.045273 3.540222 3.908244 3.884754 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287361 8.326459 9.605254 10.008538 9.167165 37 H 8.326607 9.166127 10.530113 11.147960 10.475007 38 H 10.060478 10.675860 12.061979 12.863597 12.365153 39 H 8.191630 8.269810 9.571497 10.685931 10.631841 40 H 5.930635 6.197850 7.548639 8.540443 8.353479 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969557 4.035292 45 H 3.457257 4.471177 5.688346 6.113845 5.417630 46 H 3.347396 3.694101 4.800141 5.516435 5.289829 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178191 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375647 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967820 4.926352 0.000000 35 H 2.796750 7.125199 4.719861 3.514823 0.000000 36 H 7.805889 8.862623 8.517794 5.285144 5.201969 37 H 9.093494 8.520106 9.255216 5.683782 6.805547 38 H 11.009765 9.279383 10.905230 7.065403 8.938874 39 H 9.467415 7.467749 9.521346 5.037069 8.088455 40 H 7.143360 6.521100 7.581783 2.782653 5.628292 41 H 3.371846 5.124635 4.129519 3.185817 4.516369 42 H 3.388286 7.772690 4.646769 6.937084 6.028554 43 H 2.134559 7.862623 3.941957 6.556737 4.534210 44 H 2.799890 5.165123 2.693946 3.631327 2.579788 45 H 4.099203 4.604731 3.798468 2.526325 3.094641 46 H 4.288392 7.320203 6.177627 2.623583 3.062939 47 H 4.441998 8.546110 6.759279 3.893380 2.514762 48 H 3.111580 7.776576 5.647245 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304601 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866416 10.171788 7.449300 5.535800 42 H 11.070750 12.231044 13.937632 11.671101 9.565532 43 H 9.656048 11.097376 13.092063 11.581022 9.260686 44 H 5.955561 7.009272 8.973151 8.261334 6.070358 45 H 4.829147 5.474937 7.277808 6.601012 4.538344 46 H 5.804343 6.860892 8.438118 6.353289 4.009184 47 H 5.388503 6.968754 8.867404 7.527492 5.133052 48 H 6.710704 8.105400 9.918126 8.070738 5.680617 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522589 6.479421 6.126625 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915171 4.848636 48 H 3.518308 5.183450 4.621826 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904798325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.96D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 -0.000002925 -0.000001243 2 9 -0.000001013 -0.000001307 -0.000000255 3 9 0.000001003 0.000002864 0.000000907 4 8 0.000000404 0.000000852 0.000000256 5 7 -0.000001993 0.000000864 0.000000777 6 7 -0.000002012 0.000001336 0.000001239 7 7 -0.000003081 0.000002121 0.000001628 8 7 0.000000604 -0.000000915 -0.000000464 9 7 0.000001288 0.000001246 0.000000153 10 6 -0.000002563 0.000002212 0.000001684 11 6 -0.000002495 0.000001221 0.000001105 12 6 -0.000001422 -0.000000288 0.000000281 13 6 -0.000000060 -0.000000040 0.000000055 14 6 0.000000563 -0.000001075 -0.000000595 15 6 0.000001829 -0.000000892 -0.000000878 16 6 0.000000379 -0.000001508 -0.000000747 17 6 0.000000253 -0.000002639 -0.000001151 18 6 0.000000450 -0.000001497 -0.000000711 19 6 0.000001239 0.000000736 0.000000095 20 6 0.000000601 -0.000000893 -0.000000573 21 6 0.000000219 -0.000001430 -0.000000663 22 6 0.000000297 -0.000000834 -0.000000440 23 6 0.000000907 0.000000244 -0.000000210 24 6 0.000001368 0.000000758 -0.000000200 25 6 0.000001199 0.000000178 -0.000000243 26 6 -0.000000015 0.000000379 0.000000180 27 6 0.000000501 0.000001454 0.000000463 28 6 0.000000530 0.000001835 0.000000570 29 6 0.000000062 0.000001160 0.000000473 30 6 -0.000000438 0.000000090 0.000000152 31 6 -0.000000454 -0.000000267 -0.000000036 32 1 -0.000002761 0.000002916 0.000002002 33 1 -0.000002531 0.000000775 0.000001101 34 1 0.000000502 0.000000561 0.000000065 35 1 0.000000109 -0.000001744 -0.000000747 36 1 0.000000032 -0.000003274 -0.000001349 37 1 -0.000000264 -0.000002246 -0.000000848 38 1 0.000000063 -0.000001267 -0.000000531 39 1 0.000001844 0.000001561 0.000000141 40 1 0.000001526 0.000000566 -0.000000176 41 1 0.000000844 0.000002012 0.000000591 42 1 0.000000112 0.000001477 0.000000583 43 1 -0.000000816 -0.000000471 0.000000037 44 1 -0.000001834 -0.000000901 0.000000149 45 1 -0.000001473 -0.000000561 0.000000167 46 1 0.000002246 -0.000000196 -0.000000708 47 1 0.000002271 -0.000001627 -0.000001298 48 1 0.000001932 -0.000000620 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001240 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 0.000000022 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -5.46D-12 DEPred=-1.17D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.54401327D-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: 0.96970 0.03030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 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1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08176 0.00000 -0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 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0.00502 0.00000 -0.00000 0.00000 0.00000 0.00502 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01259 -0.00000 -0.00000 0.00000 0.00000 0.01259 D29 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D30 0.94849 -0.00000 -0.00000 -0.00000 -0.00000 0.94849 D31 3.07546 0.00000 -0.00000 -0.00000 -0.00000 3.07546 D32 -1.09210 -0.00000 -0.00000 -0.00000 -0.00000 -1.09211 D33 3.06904 -0.00000 -0.00000 -0.00000 -0.00000 3.06904 D34 -1.08718 0.00000 -0.00000 -0.00000 -0.00000 -1.08718 D35 1.02845 -0.00000 -0.00000 -0.00000 -0.00000 1.02844 D36 -1.10900 -0.00000 -0.00000 -0.00000 -0.00000 -1.10900 D37 1.01796 0.00000 -0.00000 -0.00000 -0.00000 1.01796 D38 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 D39 -1.01008 -0.00000 -0.00000 -0.00000 -0.00000 -1.01008 D40 1.11298 -0.00000 -0.00000 -0.00000 -0.00000 1.11298 D41 -3.10543 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.309745D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947813 6.665227 2 9 0 -2.011083 10.803300 2.889622 3 9 0 2.350922 9.528672 -0.056997 4 8 0 1.107010 8.410698 4.442771 5 7 0 1.134002 11.171117 5.057322 6 7 0 2.182990 10.901959 5.860201 7 7 0 2.700912 12.556615 4.412174 8 7 0 -0.483140 7.355961 6.490742 9 7 0 3.712770 4.224497 12.038976 10 6 0 3.095354 11.756920 5.438416 11 6 0 1.461360 12.153697 4.198999 12 6 0 -0.086776 10.393097 5.138055 13 6 0 -0.044955 9.172883 4.182940 14 6 0 -1.330289 8.308148 4.366305 15 6 0 -1.303747 7.079570 3.447142 16 6 0 -1.463344 7.861026 5.798934 17 6 0 -2.194675 7.256125 8.036025 18 6 0 -0.876023 7.013157 7.769759 19 6 0 2.938092 4.697846 11.320206 20 6 0 0.107444 6.424297 8.696809 21 6 0 -0.143029 6.371683 10.074290 22 6 0 0.779576 5.803381 10.938316 23 6 0 1.975747 5.285405 10.427483 24 6 0 2.242394 5.340031 9.055144 25 6 0 1.310147 5.907423 8.199184 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175564 9.352821 1.966131 28 6 0 1.266256 9.841957 0.672075 29 6 0 0.287210 10.640515 0.103484 30 6 0 -0.829294 10.957355 0.870824 31 6 0 -0.919826 10.467443 2.162860 32 1 0 4.075964 11.809859 5.889643 33 1 0 0.773236 12.537877 3.458346 34 1 0 0.973104 7.974694 5.303977 35 1 0 -2.195474 8.928518 4.118939 36 1 0 -2.751177 7.051705 8.938612 37 1 0 -1.057135 6.792138 10.479405 38 1 0 0.584340 5.765785 12.003939 39 1 0 3.171366 4.937309 8.667607 40 1 0 1.505783 5.947205 7.133923 41 1 0 1.965743 8.735897 2.374017 42 1 0 0.400652 11.001990 -0.911400 43 1 0 -1.628457 11.578208 0.483461 44 1 0 -0.935160 11.038192 4.903917 45 1 0 -0.171144 10.053148 6.171763 46 1 0 -0.415904 6.478996 3.655725 47 1 0 -2.191690 6.465510 3.611390 48 1 0 -1.283286 7.386198 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226029 4.800530 0.000000 5 N 5.455337 3.837417 5.507702 2.828129 0.000000 6 N 5.988034 5.140459 6.076788 3.061573 1.348124 7 N 7.641827 5.253110 5.409660 4.441856 2.188842 8 N 2.555499 5.214099 7.458248 2.799149 4.384662 9 N 9.343796 12.639376 13.277856 9.056301 10.180819 10 C 7.260741 5.786314 5.976523 4.017714 2.082138 11 C 6.583840 3.949164 5.078935 3.767630 1.345119 12 C 4.072407 2.987754 5.803289 2.416289 1.449873 13 C 4.022150 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840159 15 C 3.723323 3.831099 5.624384 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272341 17 C 1.716941 6.253129 9.556355 5.014542 5.939691 18 C 2.539520 6.282459 8.831710 4.117571 5.355945 19 C 8.188671 11.525869 12.374263 8.027282 9.185951 20 C 3.984498 7.575437 9.555075 4.800183 6.068936 21 C 4.696625 8.645710 10.900887 6.118348 7.059415 22 C 6.071652 9.877674 11.715111 7.006955 7.970213 23 C 6.755330 10.156837 11.316819 6.807271 8.011790 24 C 6.293539 9.271086 10.029337 5.656154 7.156304 25 C 4.977573 7.949317 9.075306 4.518661 6.132602 26 C 5.240893 2.369222 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801998 3.615414 2.349650 4.947077 5.053623 30 C 6.869154 2.344334 3.607736 4.795158 4.628930 31 C 5.549281 1.353449 4.062862 3.679165 3.618186 32 H 8.066247 6.860424 6.598645 4.739454 3.123442 33 H 6.731451 3.329359 4.888972 4.256066 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209960 35 H 2.834520 2.249451 6.202285 3.358483 4.122526 36 H 2.452788 7.156290 10.634272 6.078244 6.865026 37 H 4.417687 8.637375 11.406981 6.613940 7.305855 38 H 6.771034 10.732360 12.757206 8.027453 8.819026 39 H 7.120635 9.728964 9.893050 5.845959 7.486346 40 H 4.918575 7.346027 8.077778 3.670166 5.633805 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834456 4.505964 2.589252 5.990065 6.015983 43 H 7.292125 2.556657 4.508675 5.761253 5.358834 44 H 4.094497 2.295685 6.139027 3.359589 2.079094 45 H 3.531368 3.836738 6.740426 2.705685 2.048228 46 H 4.207418 4.672378 5.544380 2.582669 5.136408 47 H 3.481107 4.401135 6.593584 3.918720 5.940849 48 H 4.619297 3.528033 4.881539 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481064 6.442471 0.000000 9 N 9.225291 11.340906 7.628540 0.000000 10 C 1.319571 1.359510 5.769008 10.034241 0.000000 11 C 2.201634 1.320710 5.661399 11.375689 2.088905 12 C 2.435626 3.602626 3.348293 10.005543 3.475080 13 C 3.281258 4.363711 2.969707 10.016203 4.256173 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708840 6.853219 3.164379 10.350676 6.722713 16 C 4.748346 6.427495 1.301726 8.885642 6.007470 17 C 6.098383 8.074296 2.308076 7.753211 7.415466 18 C 5.303467 7.402551 1.381215 6.860018 6.611375 19 C 8.298967 10.466012 6.487999 1.157935 9.189707 20 C 5.692425 7.917670 2.466479 5.385868 6.926876 21 C 6.610016 8.854430 3.731794 4.830899 7.808920 22 C 7.331598 9.585835 4.877076 3.508269 8.429494 23 C 7.242147 9.464687 5.082446 2.596090 8.247716 24 C 6.414533 8.593398 4.250725 3.508515 7.415169 25 C 5.583735 7.777367 2.869306 4.832063 6.710099 26 C 3.967593 4.256076 4.434068 11.371718 4.565326 27 C 4.310281 4.309769 5.216403 11.584443 4.639186 28 C 5.374072 4.839002 6.564865 12.913083 5.452585 29 C 6.066476 5.297377 7.223490 13.976971 6.131356 30 C 5.828449 5.249871 6.683812 13.809031 6.074954 31 C 4.846298 4.746977 5.348138 12.568730 5.339820 32 H 2.099642 2.152052 6.401871 9.771587 1.080743 33 H 3.229944 2.150831 6.134016 12.303672 3.150048 34 H 3.215912 4.977412 1.977850 8.181073 4.339038 35 H 5.108563 6.101120 3.321216 10.943589 6.142780 36 H 6.974746 8.973179 3.350915 7.706359 8.280842 37 H 6.980407 9.174061 4.069004 5.637113 8.203889 38 H 8.165873 10.403371 5.836395 3.487675 9.236070 39 H 6.665993 8.739786 4.893264 3.488173 7.545896 40 H 5.160482 7.247107 2.520733 5.647836 6.257338 41 H 4.110049 4.392317 4.984845 10.808157 4.448949 42 H 7.002951 6.004040 8.298574 14.987220 6.939129 43 H 6.625238 5.927521 7.431457 14.701554 6.848205 44 H 3.264338 3.970950 4.034992 10.905905 4.128838 45 H 2.521805 4.196690 2.733844 9.136856 3.756414 46 H 5.583599 6.871987 2.968318 9.612888 6.585090 47 H 6.623976 7.853685 3.464494 10.531334 7.699992 48 H 6.029576 6.830816 4.169384 11.308699 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956871 2.518776 1.506668 2.483359 17 C 7.216341 4.762569 4.810563 3.914174 4.677903 18 C 6.681230 4.355775 4.268531 3.669722 4.344235 19 C 10.415472 8.933349 8.936727 8.922449 9.254780 20 C 7.408739 5.334213 5.287056 4.936521 5.475386 21 C 8.397904 6.367209 6.524135 6.143336 6.765165 22 C 9.284920 7.447086 7.593978 7.342800 7.879504 23 C 9.286121 7.636791 7.628239 7.536891 7.918287 24 C 8.403464 6.804565 6.607654 6.599924 6.859358 25 C 7.418915 5.607423 5.350677 5.237017 5.548719 26 C 3.205139 2.506589 1.523980 2.531173 3.006432 27 C 3.593367 3.568862 2.536984 3.623738 3.675330 28 C 4.221539 4.698874 3.806982 4.768852 4.683663 29 C 4.521238 5.054502 4.348131 5.121317 5.137269 30 C 4.213678 4.367949 3.843130 4.414485 4.679716 31 C 3.557999 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538030 4.810385 5.840128 34 H 4.350107 2.645666 1.931016 2.509191 3.071341 35 H 4.876538 2.762281 2.165304 1.092975 2.159884 36 H 8.138779 5.719106 5.868513 4.950107 5.679091 37 H 8.633228 6.514486 6.807196 6.304196 7.042454 38 H 10.123817 8.306791 8.554083 8.274229 8.860569 39 H 8.658455 7.269034 6.956798 7.080159 7.202026 40 H 6.865589 5.126958 4.638760 4.612708 4.771590 41 H 3.907214 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099528 5.431068 6.173096 6.106328 43 H 4.866557 5.044453 4.688200 5.085142 5.396906 44 H 2.735794 1.091203 2.188984 2.810390 4.234234 45 H 3.311975 1.091438 2.178579 2.765560 4.189095 46 H 6.001791 4.198311 2.769943 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758708 10.319305 6.777347 27 C 4.886683 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537700 7.935275 11.943182 8.798841 29 C 6.574812 8.974356 8.560527 12.967550 9.573612 30 C 5.854532 8.179455 7.946961 12.750068 9.092422 31 C 4.506645 6.814093 6.585691 11.490377 7.752083 32 H 6.803341 8.041415 7.146003 9.020338 7.254902 33 H 5.688020 7.593454 7.199365 11.312008 8.078405 34 H 2.488811 4.244437 3.228607 7.126986 3.829414 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734846 2.724670 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336995 9.863347 6.983872 42 H 7.639942 10.041098 9.638631 13.992606 10.647015 43 H 6.488371 8.720220 8.631106 13.624529 9.850647 44 H 3.342816 5.069567 4.941402 9.816865 6.063092 45 H 2.571806 3.923454 3.505993 8.053140 4.429675 46 H 2.756897 4.791136 4.174005 8.553716 5.068473 47 H 2.695051 4.494716 4.395786 9.426831 5.581147 48 H 3.437681 5.711739 5.399113 10.229162 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038168 9.086519 9.048283 7.955094 6.740165 27 C 8.738885 9.656885 9.422242 8.215516 7.123190 28 C 10.120796 11.042765 10.790437 9.565355 8.493519 29 C 10.854723 11.875769 11.752163 10.585372 9.433395 30 C 10.305490 11.423936 11.461632 10.390991 9.153354 31 C 8.942560 10.082165 10.175551 9.153882 7.886937 32 H 8.055117 8.510761 8.220182 7.432432 6.915380 33 H 9.090225 10.064960 10.129820 9.235343 8.168644 34 H 5.154734 6.041344 5.872639 4.756448 3.573435 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129833 8.761524 7.499726 6.508659 42 H 11.934015 12.945458 12.795724 11.609556 10.477812 43 H 11.013555 12.184057 12.307446 11.285924 10.016266 44 H 7.009745 8.170529 8.489860 7.732954 6.498075 45 H 5.365043 6.456346 6.741785 6.029305 4.846823 46 H 6.425259 7.410922 7.280204 6.125154 4.893769 47 H 6.780479 7.934147 8.075847 7.110714 5.798464 48 H 7.825598 8.926431 8.915811 7.805247 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244206 7.014390 7.069432 33 H 3.045271 3.540220 3.908242 3.884753 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287361 8.326459 9.605254 10.008539 9.167167 37 H 8.326607 9.166126 10.530112 11.147960 10.475007 38 H 10.060477 10.675858 12.061978 12.863596 12.365153 39 H 8.191630 8.269809 9.571496 10.685931 10.631842 40 H 5.930636 6.197850 7.548639 8.540443 8.353479 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347395 3.694099 4.800139 5.516433 5.289827 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178191 3.938665 4.280922 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967819 4.926351 0.000000 35 H 2.796750 7.125199 4.719861 3.514823 0.000000 36 H 7.805890 8.862623 8.517797 5.285144 5.201969 37 H 9.093494 8.520102 9.255216 5.683780 6.805546 38 H 11.009765 9.279379 10.905230 7.065402 8.938874 39 H 9.467415 7.467751 9.521347 5.037070 8.088455 40 H 7.143361 6.521102 7.581784 2.782655 5.628292 41 H 3.371846 5.124637 4.129515 3.185817 4.516369 42 H 3.388286 7.772694 4.646768 6.937084 6.028554 43 H 2.134559 7.862626 3.941958 6.556737 4.534210 44 H 2.799889 5.165123 2.693946 3.631327 2.579788 45 H 4.099204 4.604731 3.798468 2.526326 3.094640 46 H 4.288390 7.320203 6.177625 2.623584 3.062939 47 H 4.441998 8.546109 6.759278 3.893380 2.514762 48 H 3.111579 7.776577 5.647243 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304603 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866414 10.171786 7.449300 5.535799 42 H 11.070750 12.231044 13.937631 11.671100 9.565532 43 H 9.656050 11.097376 13.092064 11.581023 9.260686 44 H 5.955565 7.009273 8.973152 8.261337 6.070361 45 H 4.829149 5.474937 7.277809 6.601016 4.538348 46 H 5.804343 6.860892 8.438118 6.353288 4.009183 47 H 5.388501 6.968753 8.867403 7.527490 5.133049 48 H 6.710703 8.105400 9.918126 8.070738 5.680617 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479419 6.126623 4.755405 4.377776 47 H 4.895917 6.910537 6.020038 4.915171 4.848635 48 H 3.518310 5.183448 4.621825 4.442186 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904196113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1299 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000002884 -0.000001190 2 9 -0.000000959 -0.000001337 -0.000000243 3 9 0.000001024 0.000002885 0.000000871 4 8 0.000000436 0.000000824 0.000000210 5 7 -0.000002003 0.000000631 0.000000909 6 7 -0.000001945 0.000001257 0.000000927 7 7 -0.000002894 0.000002277 0.000001799 8 7 0.000000579 -0.000000984 -0.000000617 9 7 0.000001280 0.000001325 0.000000208 10 6 -0.000002618 0.000002233 0.000001532 11 6 -0.000002527 0.000001308 0.000001356 12 6 -0.000001411 -0.000000308 0.000000302 13 6 -0.000000120 -0.000000003 0.000000026 14 6 0.000000517 -0.000001113 -0.000000605 15 6 0.000001838 -0.000000864 -0.000000867 16 6 0.000000445 -0.000001553 -0.000000738 17 6 0.000000130 -0.000002524 -0.000001079 18 6 0.000000437 -0.000001509 -0.000000777 19 6 0.000001150 0.000000737 -0.000000042 20 6 0.000000623 -0.000000927 -0.000000539 21 6 0.000000171 -0.000001465 -0.000000619 22 6 0.000000353 -0.000000912 -0.000000463 23 6 0.000000967 0.000000213 -0.000000204 24 6 0.000001417 0.000000773 -0.000000049 25 6 0.000001244 0.000000201 -0.000000275 26 6 -0.000000056 0.000000373 0.000000153 27 6 0.000000482 0.000001436 0.000000432 28 6 0.000000533 0.000001801 0.000000631 29 6 0.000000071 0.000001204 0.000000466 30 6 -0.000000433 0.000000120 0.000000170 31 6 -0.000000494 -0.000000285 0.000000027 32 1 -0.000002801 0.000002909 0.000001944 33 1 -0.000002628 0.000000842 0.000001055 34 1 0.000000496 0.000000546 0.000000093 35 1 0.000000122 -0.000001744 -0.000000752 36 1 0.000000043 -0.000003238 -0.000001342 37 1 -0.000000279 -0.000002278 -0.000000857 38 1 0.000000040 -0.000001288 -0.000000533 39 1 0.000001844 0.000001600 0.000000143 40 1 0.000001538 0.000000594 -0.000000185 41 1 0.000000850 0.000001993 0.000000580 42 1 0.000000118 0.000001500 0.000000579 43 1 -0.000000808 -0.000000455 0.000000044 44 1 -0.000001862 -0.000000895 0.000000159 45 1 -0.000001458 -0.000000572 0.000000161 46 1 0.000002239 -0.000000213 -0.000000698 47 1 0.000002269 -0.000001612 -0.000001311 48 1 0.000001946 -0.000000619 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000117 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 Trust test= 0.00D+00 RLast= 8.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.32422570D-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= 2.02424733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11165 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 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2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08659 0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08372 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10660 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 -0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.048251D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947832 6.665223 2 9 0 -2.011060 10.803311 2.889665 3 9 0 2.350906 9.528697 -0.057017 4 8 0 1.107020 8.410650 4.442746 5 7 0 1.134023 11.171094 5.057299 6 7 0 2.183064 10.901917 5.860104 7 7 0 2.700864 12.556665 4.412137 8 7 0 -0.483143 7.355934 6.490736 9 7 0 3.712746 4.224531 12.039022 10 6 0 3.095383 11.756922 5.438312 11 6 0 1.461309 12.153730 4.199012 12 6 0 -0.086739 10.393053 5.138068 13 6 0 -0.044939 9.172852 4.182935 14 6 0 -1.330280 8.308127 4.366296 15 6 0 -1.303746 7.079549 3.447132 16 6 0 -1.463341 7.861009 5.798926 17 6 0 -2.194675 7.256146 8.036026 18 6 0 -0.876028 7.013150 7.769758 19 6 0 2.938071 4.697867 11.320241 20 6 0 0.107433 6.424291 8.696815 21 6 0 -0.143065 6.371649 10.074291 22 6 0 0.779536 5.803355 10.938326 23 6 0 1.975729 5.285414 10.427508 24 6 0 2.242400 5.340066 9.055174 25 6 0 1.310156 5.907449 8.199206 26 6 0 0.061348 9.664362 2.744313 27 6 0 1.175563 9.352816 1.966117 28 6 0 1.266249 9.841978 0.672071 29 6 0 0.287206 10.640557 0.103503 30 6 0 -0.829288 10.957392 0.870859 31 6 0 -0.919814 10.467454 2.162886 32 1 0 4.076019 11.809858 5.889484 33 1 0 0.773132 12.537933 3.458421 34 1 0 0.973118 7.974647 5.303953 35 1 0 -2.195460 8.928503 4.118928 36 1 0 -2.751178 7.051751 8.938618 37 1 0 -1.057188 6.792076 10.479396 38 1 0 0.584280 5.765739 12.003944 39 1 0 3.171389 4.937372 8.667648 40 1 0 1.505813 5.947252 7.133949 41 1 0 1.965740 8.735876 2.373985 42 1 0 0.400643 11.002052 -0.911374 43 1 0 -1.628448 11.578262 0.483516 44 1 0 -0.935141 11.038139 4.903973 45 1 0 -0.171063 10.053086 6.171775 46 1 0 -0.415917 6.478958 3.655728 47 1 0 -2.191703 6.465506 3.611366 48 1 0 -1.283262 7.386178 2.398960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828543 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660346 4.226027 4.800536 0.000000 5 N 5.455328 3.837375 5.507676 2.828154 0.000000 6 N 5.988073 5.140418 6.076695 3.061566 1.348124 7 N 7.641814 5.253036 5.409657 4.441927 2.188842 8 N 2.555500 5.214082 7.458271 2.799162 4.384680 9 N 9.343797 12.639344 13.277912 9.056313 10.180815 10 C 7.260767 5.786254 5.976442 4.017745 2.082138 11 C 6.583803 3.949096 5.078972 3.767701 1.345119 12 C 4.072382 2.987748 5.803287 2.416289 1.449874 13 C 4.022142 2.862965 4.883021 1.405512 2.479402 14 C 2.842660 2.978228 5.882739 2.440653 3.840163 15 C 3.723334 3.831118 5.624399 2.928287 5.027534 16 C 1.734083 4.173839 7.184826 2.957716 4.272350 17 C 1.716940 6.253089 9.556366 5.014551 5.939685 18 C 2.539520 6.282429 8.831732 4.117583 5.355953 19 C 8.188671 11.525838 12.374315 8.027293 9.185950 20 C 3.984498 7.575408 9.555107 4.800198 6.068946 21 C 4.696620 8.645685 10.900928 6.118376 7.059449 22 C 6.071648 9.877647 11.715158 7.006981 7.970242 23 C 6.755331 10.156807 11.316866 6.807285 8.011793 24 C 6.293545 9.271055 10.029378 5.656153 7.156283 25 C 4.977579 7.949286 9.075340 4.518657 6.132581 26 C 5.240879 2.369221 3.620487 2.355822 2.961550 27 C 6.417433 3.620972 2.346367 2.650673 3.586539 28 C 7.575776 4.072178 1.343947 4.036340 4.584131 29 C 7.801981 3.615413 2.349650 4.947081 5.053579 30 C 6.869128 2.344334 3.607736 4.795160 4.628882 31 C 5.549254 1.353449 4.062862 3.679166 3.618146 32 H 8.066293 6.860362 6.598529 4.739474 3.123442 33 H 6.731378 3.329283 4.889087 4.256154 2.134222 34 H 4.164968 4.768169 5.749205 0.974528 3.209984 35 H 2.834516 2.249443 6.202273 3.358482 4.122526 36 H 2.452787 7.156242 10.634282 6.078253 6.865013 37 H 4.417678 8.637354 11.407024 6.613979 7.305911 38 H 6.771027 10.732334 12.757257 8.027486 8.819068 39 H 7.120643 9.728931 9.893090 5.845946 7.486305 40 H 4.918587 7.345995 8.077804 3.670142 5.633758 41 H 6.582432 4.511668 2.585863 2.263393 3.717824 42 H 8.834439 4.505964 2.589252 5.990069 6.015936 43 H 7.292092 2.556657 4.508676 5.761255 5.358781 44 H 4.094422 2.295688 6.139051 3.359591 2.079093 45 H 3.531375 3.836752 6.740412 2.705667 2.048231 46 H 4.207420 4.672404 5.544429 2.582667 5.136425 47 H 3.481130 4.401140 6.593593 3.918718 5.940853 48 H 4.619312 3.528069 4.881535 3.307575 5.218776 6 7 8 9 10 6 N 0.000000 7 N 2.258963 0.000000 8 N 4.481111 6.442521 0.000000 9 N 9.225315 11.340976 7.628541 0.000000 10 C 1.319571 1.359510 5.769068 10.034313 0.000000 11 C 2.201634 1.320710 5.661426 11.375716 2.088904 12 C 2.435628 3.602627 3.348274 10.005494 3.475081 13 C 3.281243 4.363731 2.969707 10.016196 4.256173 14 C 4.615495 5.856816 2.477409 10.048810 5.712259 15 C 5.708833 6.853242 3.164380 10.350695 6.722719 16 C 4.748382 6.427516 1.301726 8.885643 6.007508 17 C 6.098433 8.074303 2.308077 7.753211 7.415512 18 C 5.303521 7.402589 1.381215 6.860019 6.611439 19 C 8.298998 10.466081 6.488000 1.157935 9.189782 20 C 5.692479 7.917724 2.466480 5.385868 6.926951 21 C 6.610111 8.854509 3.731800 4.830896 7.809034 22 C 7.331682 9.585918 4.877080 3.508267 8.429607 23 C 7.242187 9.464755 5.082447 2.596089 8.247795 24 C 6.414529 8.593444 4.250723 3.508516 7.415209 25 C 5.583733 7.777404 2.869302 4.832064 6.710134 26 C 3.967540 4.256066 4.434073 11.371723 4.565283 27 C 4.310209 4.309780 5.216418 11.584473 4.639134 28 C 5.373984 4.838981 6.564880 12.913119 5.452503 29 C 6.066385 5.297314 7.223499 13.976993 6.131257 30 C 5.828371 5.249790 6.683812 13.809032 6.074860 31 C 4.846238 4.746919 5.348133 12.568722 5.339752 32 H 2.099642 2.152052 6.401945 9.771692 1.080743 33 H 3.229944 2.150831 6.134027 12.303687 3.150047 34 H 3.215926 4.977481 1.977867 8.181081 4.339085 35 H 5.108574 6.101108 3.321216 10.943589 6.142781 36 H 6.974795 8.973174 3.350915 7.706360 8.280885 37 H 6.980537 9.174152 4.069013 5.637108 8.204028 38 H 8.165979 10.403468 5.836401 3.487671 9.236203 39 H 6.665950 8.739816 4.893260 3.488176 7.545903 40 H 5.160432 7.247120 2.520725 5.647837 6.257331 41 H 4.109986 4.392368 4.984868 10.808202 4.448923 42 H 7.002854 6.003966 8.298584 14.987247 6.939017 43 H 6.625161 5.927417 7.431452 14.701546 6.848102 44 H 3.264345 3.970939 4.034942 10.905826 4.128837 45 H 2.521818 4.196689 2.733818 9.136773 3.756421 46 H 5.583596 6.872045 2.968313 9.612904 6.585115 47 H 6.623983 7.853703 3.464508 10.531376 7.700006 48 H 6.029540 6.830818 4.169381 11.308710 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339861 1.550134 0.000000 14 C 4.754956 2.547340 1.559959 0.000000 15 C 5.827363 3.914036 2.551062 1.534591 0.000000 16 C 5.435140 2.956858 2.518774 1.506667 2.483361 17 C 7.216316 4.762534 4.810555 3.914174 4.677914 18 C 6.681237 4.355744 4.268527 3.669722 4.344243 19 C 10.415499 8.933301 8.936721 8.922451 9.254796 20 C 7.408757 5.334178 5.287052 4.936522 5.475395 21 C 8.397938 6.367193 6.524143 6.143340 6.765170 22 C 9.284957 7.447063 7.593983 7.342804 7.879512 23 C 9.286148 7.636748 7.628234 7.536894 7.918302 24 C 8.403477 6.804505 6.607638 6.599924 6.859379 25 C 7.418923 5.607363 5.350660 5.237017 5.548738 26 C 3.205151 2.506588 1.523979 2.531172 3.006442 27 C 3.593409 3.568862 2.536985 3.623739 3.675339 28 C 4.221559 4.698871 3.806982 4.768853 4.683679 29 C 4.521216 5.054497 4.348131 5.121318 5.137291 30 C 4.213628 4.367944 3.843128 4.414486 4.679740 31 C 3.557960 3.090511 2.553820 3.112265 3.643432 32 H 3.132515 4.461000 5.181544 6.618934 7.568538 33 H 1.081515 2.856765 3.538069 4.810389 5.840163 34 H 4.350167 2.645657 1.931015 2.509194 3.071334 35 H 4.876521 2.762292 2.165305 1.092975 2.159883 36 H 8.138740 5.719065 5.868502 4.950106 5.679106 37 H 8.633272 6.514490 6.807214 6.304203 7.042454 38 H 10.123862 8.306778 8.554094 8.274234 8.860574 39 H 8.658459 7.268961 6.956775 7.080158 7.202051 40 H 6.865581 5.126881 4.638730 4.612706 4.771617 41 H 3.907288 3.820872 2.739722 3.875051 3.818979 42 H 5.344850 6.099522 5.431068 6.173097 6.106353 43 H 4.866484 5.044447 4.688198 5.085142 5.396932 44 H 2.735779 1.091202 2.188984 2.810373 4.234229 45 H 3.311968 1.091438 2.178578 2.765578 4.189101 46 H 6.001847 4.198313 2.769953 2.164908 1.091999 47 H 6.785699 4.710341 3.502144 2.169613 1.092011 48 H 5.788126 4.239773 2.812155 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430087 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737107 6.608778 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227933 0.000000 21 C 4.715938 3.024229 2.501925 3.721201 1.401057 22 C 5.973096 4.402258 3.774165 2.455043 2.421086 23 C 6.315430 5.195694 4.263944 1.438154 2.789779 24 C 5.539930 4.939399 3.765116 2.454976 2.421167 25 C 4.155722 3.758916 2.487248 3.722104 1.400458 26 C 3.861013 6.236295 5.758706 10.319309 6.777349 27 C 4.886688 7.252470 6.585234 10.595971 7.417510 28 C 6.136737 8.537702 7.935287 11.943215 8.798861 29 C 6.574811 8.974346 8.560529 12.967569 9.573621 30 C 5.854524 8.179433 7.946952 12.750068 9.092417 31 C 4.506635 6.814069 6.585677 11.490368 7.752073 32 H 6.803390 8.041488 7.146090 9.020446 7.255006 33 H 5.688005 7.593394 7.199346 11.312021 8.078400 34 H 2.488825 4.244453 3.228624 7.126994 3.829429 35 H 2.120833 4.259159 4.328745 9.803587 5.703634 36 H 3.488709 1.079882 2.209957 6.601549 2.936635 37 H 4.818130 2.734830 2.724671 4.588554 2.160834 38 H 6.861863 5.068361 4.649394 2.673600 3.405610 39 H 6.185301 5.879652 4.636448 2.673583 3.405820 40 H 3.776325 4.027475 2.685807 4.597539 2.150717 41 H 4.924856 7.180345 6.337018 9.863389 6.983904 42 H 7.639942 10.041088 9.638635 13.992629 10.647026 43 H 6.488360 8.720189 8.631090 13.624520 9.850634 44 H 3.342767 5.069482 4.941331 9.816787 6.063019 45 H 2.571809 3.923431 3.505957 8.053061 4.429621 46 H 2.756894 4.791139 4.174004 8.553729 5.068476 47 H 2.695062 4.494745 4.395810 9.426871 5.581175 48 H 3.437683 5.711751 5.399117 10.229171 6.520908 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407063 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386970 0.000000 26 C 8.038179 9.086529 9.048288 7.955092 6.740161 27 C 8.738914 9.656917 9.422269 8.215536 7.123205 28 C 10.120824 11.042796 10.790467 9.565380 8.493538 29 C 10.854737 11.875786 11.752180 10.585386 9.433405 30 C 10.305489 11.423936 11.461631 10.390988 9.153350 31 C 8.942554 10.082160 10.175543 9.153870 7.886923 32 H 8.055270 8.510915 8.220294 7.432493 6.915434 33 H 9.090226 10.064967 10.129829 9.235350 8.168644 34 H 5.154764 6.041369 5.872650 4.756444 3.573428 35 H 6.798248 8.069779 8.394587 7.545728 6.169666 36 H 2.924815 4.245381 5.261215 5.280082 4.283759 37 H 1.084662 2.135824 3.386932 3.876084 3.403844 38 H 2.149353 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155886 1.084140 2.150506 40 H 3.397723 3.875754 3.392105 2.145306 1.083807 41 H 8.326544 9.129879 8.761565 7.499757 6.508685 42 H 11.934030 12.945478 12.795744 11.609575 10.477826 43 H 11.013544 12.184047 12.307437 11.285915 10.016256 44 H 7.009686 8.170465 8.489784 7.732870 6.497991 45 H 5.365015 6.456304 6.741711 6.029209 4.846730 46 H 6.425256 7.410923 7.280214 6.125173 4.893786 47 H 6.780496 7.934170 8.075884 7.110762 5.798510 48 H 7.825601 8.926435 8.915818 7.805259 6.523443 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394881 2.381542 2.718938 2.393308 1.384763 32 H 5.532887 5.462829 6.244098 7.014267 7.069324 33 H 3.045324 3.540323 3.908335 3.884795 3.429481 34 H 3.199721 3.616833 5.002717 5.884065 5.638950 35 H 2.743035 4.022242 4.969778 5.021792 4.066051 36 H 7.287349 8.326461 9.605253 10.008524 9.167138 37 H 8.326624 9.166160 10.530142 11.147975 10.475008 38 H 10.060492 10.675894 12.062013 12.863615 12.365154 39 H 8.191623 8.269824 9.571519 10.685944 10.631838 40 H 5.930623 6.197856 7.548652 8.540450 8.353473 41 H 2.150799 1.082289 2.146918 3.405931 3.873849 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166433 1.083592 44 H 2.746705 3.990788 4.917918 4.969579 4.035311 45 H 3.457256 4.471167 5.688337 6.113841 5.417632 46 H 3.347426 3.694138 4.800187 5.516483 5.289872 47 H 4.007580 4.730949 5.656628 5.990087 5.435402 48 H 2.667839 3.178182 3.938668 4.280943 3.910851 31 32 33 34 35 31 C 0.000000 32 H 6.375573 0.000000 33 H 2.971760 4.165240 0.000000 34 H 4.434364 4.967864 4.926415 0.000000 35 H 2.796738 7.125203 4.719831 3.514828 0.000000 36 H 7.805860 8.862697 8.517718 5.285159 5.201964 37 H 9.093493 8.520284 9.255217 5.683822 6.805552 38 H 11.009762 9.279560 10.905240 7.065434 8.938876 39 H 9.467401 7.467771 9.521356 5.037051 8.088452 40 H 7.143344 6.521104 7.581782 2.782622 5.628289 41 H 3.371846 5.124586 4.129643 3.185825 4.516361 42 H 3.388286 7.772555 4.646804 6.937088 6.028540 43 H 2.134559 7.862511 3.941905 6.556737 4.534198 44 H 2.799906 5.165124 2.693920 3.631311 2.579780 45 H 4.099209 4.604741 3.798455 2.526297 3.094681 46 H 4.288426 7.320222 6.177698 2.623577 3.062939 47 H 4.442002 8.546125 6.759291 3.893386 2.514753 48 H 3.111605 7.776541 5.647282 3.725122 2.483779 36 37 38 39 40 36 H 0.000000 37 H 2.304567 0.000000 38 H 4.709069 2.464149 0.000000 39 H 6.294507 4.960164 4.302348 0.000000 40 H 4.753811 4.298223 4.959740 2.479160 0.000000 41 H 8.257118 8.866462 10.171837 7.449324 5.535813 42 H 11.070736 12.231059 13.937652 11.671120 9.565544 43 H 9.656012 11.097366 13.092053 11.581014 9.260677 44 H 5.955471 7.009229 8.973095 8.261247 6.070271 45 H 4.829122 5.474943 7.277781 6.600902 4.538234 46 H 5.804349 6.860883 8.438116 6.353314 4.009212 47 H 5.388535 6.968760 8.867420 7.527546 5.133109 48 H 6.710719 8.105401 9.918128 8.070752 5.680632 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485128 5.966899 4.506978 0.000000 45 H 4.552382 7.169267 6.066830 1.778051 0.000000 46 H 3.522618 6.479473 6.126669 4.755402 4.377767 47 H 4.895919 6.910548 6.020048 4.915155 4.848650 48 H 3.518284 5.183472 4.621866 4.442195 4.752212 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358865 0.0722479 0.0650755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908175119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000016 -0.000008 0.000016 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2274 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000002902 -0.000001228 2 9 -0.000001273 -0.000001158 -0.000000290 3 9 0.000000804 0.000002876 0.000001050 4 8 0.000000108 0.000001202 0.000000021 5 7 -0.000002936 0.000000663 0.000000993 6 7 -0.000001751 0.000001788 0.000001299 7 7 -0.000003033 0.000001704 0.000001700 8 7 0.000000446 -0.000000679 -0.000000619 9 7 0.000001068 0.000001312 -0.000000191 10 6 -0.000002337 0.000002229 0.000001756 11 6 -0.000002513 0.000001127 0.000001012 12 6 -0.000000790 -0.000000167 -0.000000046 13 6 -0.000000291 -0.000000223 0.000000070 14 6 0.000000769 -0.000001095 -0.000000532 15 6 0.000001879 -0.000000858 -0.000000805 16 6 0.000000659 -0.000001706 -0.000000665 17 6 0.000000274 -0.000002855 -0.000001136 18 6 0.000000432 -0.000001359 -0.000000631 19 6 0.000001572 0.000000559 0.000000605 20 6 0.000000713 -0.000000981 -0.000000459 21 6 0.000000413 -0.000001433 -0.000000913 22 6 0.000000481 -0.000000863 -0.000000673 23 6 0.000000826 0.000000294 -0.000000259 24 6 0.000001158 0.000000836 -0.000000121 25 6 0.000000950 0.000000189 -0.000000080 26 6 0.000000360 0.000000147 0.000000323 27 6 0.000000485 0.000001432 0.000000651 28 6 0.000000506 0.000001963 0.000000297 29 6 0.000000323 0.000000966 0.000000500 30 6 -0.000000545 0.000000017 0.000000254 31 6 -0.000000439 -0.000000035 -0.000000184 32 1 -0.000002780 0.000002923 0.000002027 33 1 -0.000002585 0.000000846 0.000001021 34 1 0.000000521 0.000000443 0.000000073 35 1 0.000000087 -0.000001648 -0.000000745 36 1 -0.000000001 -0.000003314 -0.000001406 37 1 -0.000000317 -0.000002181 -0.000000861 38 1 0.000000132 -0.000001269 -0.000000542 39 1 0.000001794 0.000001534 0.000000211 40 1 0.000001477 0.000000579 -0.000000274 41 1 0.000000886 0.000002031 0.000000609 42 1 0.000000104 0.000001453 0.000000604 43 1 -0.000000835 -0.000000501 0.000000031 44 1 -0.000001798 -0.000000769 -0.000000084 45 1 -0.000001513 -0.000000698 0.000000351 46 1 0.000002258 -0.000000138 -0.000000711 47 1 0.000002221 -0.000001687 -0.000001231 48 1 0.000001949 -0.000000595 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000160 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 8.19D-11 DEPred=-1.05D-10 R=-7.81D-01 Trust test=-7.81D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05662 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.37763858D-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: 0.48858 0.51142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.768743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947824 6.665227 2 9 0 -2.011071 10.803306 2.889640 3 9 0 2.350918 9.528681 -0.057003 4 8 0 1.107015 8.410678 4.442761 5 7 0 1.134009 11.171111 5.057311 6 7 0 2.183028 10.901942 5.860148 7 7 0 2.700882 12.556646 4.412152 8 7 0 -0.483141 7.355949 6.490741 9 7 0 3.712757 4.224506 12.038996 10 6 0 3.095367 11.756926 5.438357 11 6 0 1.461327 12.153721 4.199006 12 6 0 -0.086759 10.393078 5.138062 13 6 0 -0.044947 9.172870 4.182939 14 6 0 -1.330284 8.308140 4.366303 15 6 0 -1.303744 7.079561 3.447140 16 6 0 -1.463342 7.861019 5.798932 17 6 0 -2.194674 7.256135 8.036026 18 6 0 -0.876025 7.013154 7.769760 19 6 0 2.938081 4.697850 11.320222 20 6 0 0.107438 6.424292 8.696812 21 6 0 -0.143045 6.371667 10.074291 22 6 0 0.779557 5.803367 10.938321 23 6 0 1.975737 5.285405 10.427495 24 6 0 2.242394 5.340041 9.055157 25 6 0 1.310149 5.907431 8.199194 26 6 0 0.061345 9.664367 2.744313 27 6 0 1.175566 9.352818 1.966127 28 6 0 1.266255 9.841965 0.672075 29 6 0 0.287211 10.640531 0.103493 30 6 0 -0.829289 10.957370 0.870839 31 6 0 -0.919819 10.467448 2.162872 32 1 0 4.075992 11.809862 5.889553 33 1 0 0.773174 12.537914 3.458388 34 1 0 0.973111 7.974673 5.303967 35 1 0 -2.195467 8.928512 4.118935 36 1 0 -2.751177 7.051726 8.938615 37 1 0 -1.057158 6.792111 10.479402 38 1 0 0.584312 5.765763 12.003942 39 1 0 3.171374 4.937331 8.667626 40 1 0 1.505795 5.947221 7.133935 41 1 0 1.965744 8.735888 2.374006 42 1 0 0.400651 11.002013 -0.911389 43 1 0 -1.628451 11.578230 0.483484 44 1 0 -0.935153 11.038168 4.903944 45 1 0 -0.171105 10.053121 6.171770 46 1 0 -0.415908 6.478980 3.655729 47 1 0 -2.191694 6.465508 3.611382 48 1 0 -1.283273 7.386189 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828565 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660343 4.226028 4.800531 0.000000 5 N 5.455332 3.837396 5.507690 2.828143 0.000000 6 N 5.988055 5.140439 6.076735 3.061566 1.348124 7 N 7.641820 5.253070 5.409658 4.441892 2.188842 8 N 2.555499 5.214093 7.458257 2.799155 4.384673 9 N 9.343796 12.639364 13.277879 9.056308 10.180825 10 C 7.260755 5.786282 5.976476 4.017727 2.082138 11 C 6.583820 3.949128 5.078959 3.767668 1.345119 12 C 4.072395 2.987752 5.803288 2.416289 1.449873 13 C 4.022146 2.862968 4.883020 1.405511 2.479401 14 C 2.842660 2.978230 5.882737 2.440652 3.840161 15 C 3.723328 3.831109 5.624390 2.928292 5.027532 16 C 1.734084 4.173851 7.184820 2.957712 4.272346 17 C 1.716941 6.253113 9.556359 5.014547 5.939690 18 C 2.539520 6.282448 8.831718 4.117577 5.355952 19 C 8.188671 11.525858 12.374285 8.027289 9.185959 20 C 3.984498 7.575427 9.555088 4.800191 6.068946 21 C 4.696623 8.645701 10.900904 6.118361 7.059435 22 C 6.071650 9.877664 11.715130 7.006968 7.970231 23 C 6.755330 10.156826 11.316839 6.807279 8.011798 24 C 6.293542 9.271075 10.029354 5.656155 7.156303 25 C 4.977576 7.949306 9.075321 4.518661 6.132600 26 C 5.240886 2.369222 3.620487 2.355820 2.961561 27 C 6.417434 3.620973 2.346366 2.650668 3.586548 28 C 7.575779 4.072179 1.343947 4.036336 4.584148 29 C 7.801990 3.615414 2.349650 4.947077 5.053602 30 C 6.869143 2.344334 3.607736 4.795158 4.628906 31 C 5.549269 1.353449 4.062862 3.679165 3.618166 32 H 8.066272 6.860391 6.598576 4.739460 3.123442 33 H 6.731413 3.329319 4.889042 4.256116 2.134223 34 H 4.164961 4.768173 5.749199 0.974528 3.209975 35 H 2.834519 2.249448 6.202279 3.358482 4.122525 36 H 2.452787 7.156270 10.634276 6.078248 6.865022 37 H 4.417683 8.637367 11.406998 6.613957 7.305883 38 H 6.771031 10.732350 12.757227 8.027468 8.819049 39 H 7.120638 9.728952 9.893068 5.845956 7.486337 40 H 4.918580 7.346015 8.077789 3.670158 5.633792 41 H 6.582428 4.511668 2.585862 2.263388 3.717824 42 H 8.834448 4.505964 2.589251 5.990066 6.015960 43 H 7.292110 2.556657 4.508675 5.761253 5.358808 44 H 4.094460 2.295687 6.139039 3.359590 2.079093 45 H 3.531371 3.836747 6.740419 2.705676 2.048230 46 H 4.207419 4.672390 5.544400 2.582667 5.136416 47 H 3.481117 4.401139 6.593587 3.918718 5.940851 48 H 4.619304 3.528050 4.881537 3.307590 5.218782 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481090 6.442498 0.000000 9 N 9.225313 11.340953 7.628541 0.000000 10 C 1.319571 1.359510 5.769041 10.034289 0.000000 11 C 2.201634 1.320710 5.661415 11.375712 2.088905 12 C 2.435628 3.602626 3.348285 10.005524 3.475081 13 C 3.281248 4.363721 2.969708 10.016201 4.256171 14 C 4.615489 5.856808 2.477409 10.048809 5.712251 15 C 5.708834 6.853229 3.164378 10.350682 6.722713 16 C 4.748365 6.427506 1.301726 8.885642 6.007489 17 C 6.098413 8.074302 2.308077 7.753211 7.415494 18 C 5.303498 7.402574 1.381215 6.860019 6.611412 19 C 8.298992 10.466058 6.487999 1.157935 9.189757 20 C 5.692458 7.917703 2.466479 5.385868 6.926921 21 C 6.610069 8.854473 3.731797 4.830898 7.808982 22 C 7.331646 9.585883 4.877077 3.508269 8.429557 23 C 7.242176 9.464731 5.082447 2.596090 8.247766 24 C 6.414542 8.593433 4.250724 3.508515 7.415202 25 C 5.583744 7.777396 2.869304 4.832064 6.710128 26 C 3.967563 4.256069 4.434071 11.371721 4.565300 27 C 4.310239 4.309773 5.216409 11.584456 4.639154 28 C 5.374022 4.838990 6.564871 12.913098 5.452538 29 C 6.066426 5.297343 7.223494 13.976981 6.131301 30 C 5.828407 5.249828 6.683813 13.809033 6.074902 31 C 4.846265 4.746945 5.348136 12.568728 5.339782 32 H 2.099642 2.152052 6.401911 9.771654 1.080743 33 H 3.229944 2.150831 6.134024 12.303688 3.150047 34 H 3.215920 4.977450 1.977858 8.181078 4.339063 35 H 5.108567 6.101112 3.321216 10.943590 6.142778 36 H 6.974776 8.973180 3.350915 7.706360 8.280869 37 H 6.980474 9.174107 4.069008 5.637111 8.203961 38 H 8.165931 10.403424 5.836397 3.487674 9.236143 39 H 6.665984 8.739816 4.893262 3.488174 7.545915 40 H 5.160469 7.247126 2.520729 5.647836 6.257347 41 H 4.110011 4.392342 4.984854 10.808176 4.448929 42 H 7.002898 6.004001 8.298578 14.987232 6.939067 43 H 6.625198 5.927466 7.431455 14.701552 6.848150 44 H 3.264343 3.970942 4.034969 10.905871 4.128838 45 H 2.521815 4.196690 2.733834 9.136820 3.756420 46 H 5.583594 6.872014 2.968314 9.612892 6.585099 47 H 6.623977 7.853693 3.464498 10.531349 7.699997 48 H 6.029555 6.830816 4.169382 11.308702 6.893020 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339849 1.550134 0.000000 14 C 4.754952 2.547339 1.559958 0.000000 15 C 5.827351 3.914035 2.551062 1.534591 0.000000 16 C 5.435139 2.956865 2.518775 1.506667 2.483359 17 C 7.216330 4.762554 4.810559 3.914174 4.677907 18 C 6.681237 4.355762 4.268530 3.669722 4.344237 19 C 10.415494 8.933330 8.936726 8.922450 9.254785 20 C 7.408753 5.334199 5.287055 4.936521 5.475388 21 C 8.397924 6.367203 6.524139 6.143337 6.765166 22 C 9.284943 7.447077 7.593980 7.342802 7.879506 23 C 9.286142 7.636774 7.628238 7.536892 7.918292 24 C 8.403481 6.804541 6.607648 6.599924 6.859365 25 C 7.418928 5.607399 5.350671 5.237017 5.548725 26 C 3.205146 2.506589 1.523979 2.531172 3.006436 27 C 3.593391 3.568862 2.536984 3.623738 3.675334 28 C 4.221553 4.698873 3.806981 4.768852 4.683669 29 C 4.521230 5.054500 4.348131 5.121317 5.137278 30 C 4.213654 4.367948 3.843129 4.414485 4.679726 31 C 3.557979 3.090513 2.553821 3.112266 3.643422 32 H 3.132516 4.460999 5.181544 6.618925 7.568533 33 H 1.081515 2.856765 3.538053 4.810388 5.840149 34 H 4.350142 2.645663 1.931015 2.509191 3.071336 35 H 4.876528 2.762285 2.165304 1.092975 2.159884 36 H 8.138762 5.719088 5.868508 4.950107 5.679097 37 H 8.633249 6.514488 6.807204 6.304199 7.042453 38 H 10.123842 8.306786 8.554088 8.274231 8.860569 39 H 8.658470 7.269005 6.956790 7.080159 7.202035 40 H 6.865597 5.126927 4.638749 4.612707 4.771600 41 H 3.907255 3.820871 2.739721 3.875050 3.818977 42 H 5.344866 6.099526 5.431068 6.173096 6.106338 43 H 4.866521 5.044451 4.688199 5.085142 5.396917 44 H 2.735784 1.091203 2.188983 2.810381 4.234230 45 H 3.311971 1.091438 2.178578 2.765568 4.189098 46 H 6.001820 4.198311 2.769947 2.164907 1.091999 47 H 6.785693 4.710340 3.502143 2.169614 1.092012 48 H 5.788120 4.239773 2.812160 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024234 2.501925 3.721202 1.401056 22 C 5.973094 4.402261 3.774164 2.455044 2.421085 23 C 6.315430 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939395 3.765115 2.454976 2.421167 25 C 4.155722 3.758911 2.487246 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319308 6.777349 27 C 4.886685 7.252467 6.585226 10.595956 7.417498 28 C 6.136734 8.537700 7.935280 11.943197 8.798849 29 C 6.574811 8.974352 8.560528 12.967559 9.573616 30 C 5.854529 8.179446 7.946957 12.750069 9.092420 31 C 4.506641 6.814083 6.585686 11.490375 7.752080 32 H 6.803366 8.041457 7.146052 9.020406 7.254962 33 H 5.688013 7.593424 7.199358 11.312023 8.078407 34 H 2.488817 4.244445 3.228616 7.126991 3.829422 35 H 2.120834 4.259161 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734839 2.724670 4.588556 2.160833 38 H 6.861861 5.068366 4.649394 2.673600 3.405609 39 H 6.185301 5.879646 4.636447 2.673583 3.405819 40 H 3.776325 4.027468 2.685805 4.597540 2.150717 41 H 4.924849 7.180336 6.337004 9.863365 6.983885 42 H 7.639942 10.041093 9.638633 13.992617 10.647020 43 H 6.488366 8.720207 8.631099 13.624527 9.850642 44 H 3.342792 5.069528 4.941370 9.816832 6.063060 45 H 2.571807 3.923444 3.505978 8.053107 4.429653 46 H 2.756895 4.791136 4.174003 8.553720 5.068472 47 H 2.695055 4.494728 4.395794 9.426846 5.581157 48 H 3.437681 5.711743 5.399114 10.229164 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038173 9.086524 9.048286 7.955094 6.740164 27 C 8.738897 9.656898 9.422254 8.215525 7.123197 28 C 10.120808 11.042778 10.790450 9.565366 8.493527 29 C 10.854729 11.875776 11.752170 10.585378 9.433399 30 C 10.305490 11.423936 11.461633 10.390991 9.153353 31 C 8.942558 10.082164 10.175549 9.153878 7.886932 32 H 8.055201 8.510847 8.220250 7.432477 6.915419 33 H 9.090227 10.064967 10.129832 9.235356 8.168653 34 H 5.154748 6.041356 5.872645 4.756448 3.573434 35 H 6.798247 8.069779 8.394587 7.545729 6.169667 36 H 2.924824 4.245387 5.261214 5.280076 4.283752 37 H 1.084662 2.135824 3.386932 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326519 9.129852 8.761542 7.499740 6.508671 42 H 11.934021 12.945467 12.795733 11.609564 10.477818 43 H 11.013551 12.184053 12.307443 11.285921 10.016263 44 H 7.009719 8.170500 8.489828 7.732918 6.498040 45 H 5.365031 6.456328 6.741753 6.029264 4.846784 46 H 6.425256 7.410920 7.280206 6.125160 4.893774 47 H 6.780484 7.934154 8.075860 7.110732 5.798481 48 H 7.825598 8.926431 8.915812 7.805250 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532908 5.462857 6.244142 7.014320 7.069372 33 H 3.045304 3.540282 3.908300 3.884784 3.429493 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743040 4.022248 4.969784 5.021800 4.066059 36 H 7.287356 8.326459 9.605253 10.008532 9.167155 37 H 8.326614 9.166140 10.530124 11.147966 10.475007 38 H 10.060484 10.675873 12.061993 12.863604 12.365154 39 H 8.191629 8.269816 9.571507 10.685937 10.631842 40 H 5.930632 6.197853 7.548645 8.540446 8.353477 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746696 3.990777 4.917907 4.969569 4.035303 45 H 3.457256 4.471172 5.688342 6.113844 5.417632 46 H 3.347408 3.694115 4.800159 5.516454 5.289846 47 H 4.007579 4.730947 5.656624 5.990081 5.435397 48 H 2.667838 3.178187 3.938665 4.280930 3.910832 31 32 33 34 35 31 C 0.000000 32 H 6.375606 0.000000 33 H 2.971770 4.165240 0.000000 34 H 4.434364 4.967842 4.926388 0.000000 35 H 2.796745 7.125199 4.719845 3.514825 0.000000 36 H 7.805878 8.862667 8.517758 5.285151 5.201967 37 H 9.093494 8.520197 9.255214 5.683799 6.805549 38 H 11.009764 9.279477 10.905236 7.065417 8.938875 39 H 9.467411 7.467778 9.521364 5.037063 8.088454 40 H 7.143355 6.521116 7.581795 2.782642 5.628291 41 H 3.371846 5.124601 4.129590 3.185818 4.516365 42 H 3.388286 7.772616 4.646796 6.937084 6.028548 43 H 2.134559 7.862563 3.941935 6.556737 4.534205 44 H 2.799898 5.165124 2.693928 3.631321 2.579782 45 H 4.099207 4.604739 3.798460 2.526313 3.094659 46 H 4.288406 7.320207 6.177665 2.623577 3.062939 47 H 4.442000 8.546114 6.759287 3.893380 2.514759 48 H 3.111591 7.776555 5.647267 3.725132 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304587 0.000000 38 H 4.709078 2.464151 0.000000 39 H 6.294498 4.960164 4.302347 0.000000 40 H 4.753800 4.298222 4.959740 2.479161 0.000000 41 H 8.257109 8.866433 10.171807 7.449311 5.535805 42 H 11.070744 12.231050 13.937640 11.671109 9.565537 43 H 9.656034 11.097372 13.092060 11.581020 9.260683 44 H 5.955522 7.009252 8.973126 8.261300 6.070323 45 H 4.829138 5.474940 7.277796 6.600967 4.538300 46 H 5.804344 6.860887 8.438115 6.353297 4.009193 47 H 5.388515 6.968754 8.867408 7.527511 5.133072 48 H 6.710709 8.105399 9.918125 8.070742 5.680621 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485117 5.966889 4.506971 0.000000 45 H 4.552388 7.169270 6.066828 1.778052 0.000000 46 H 3.522600 6.479441 6.126642 4.755402 4.377770 47 H 4.895917 6.910541 6.020042 4.915163 4.848642 48 H 3.518298 5.183458 4.621843 4.442190 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722480 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905394631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000008 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2238 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2247 204. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000002915 -0.000001220 2 9 -0.000000887 -0.000001333 -0.000000311 3 9 0.000001025 0.000002856 0.000000881 4 8 0.000000361 0.000000875 0.000000297 5 7 -0.000001777 0.000000930 0.000000825 6 7 -0.000002109 0.000001314 0.000000947 7 7 -0.000003139 0.000002394 0.000001484 8 7 0.000000629 -0.000000915 -0.000000481 9 7 0.000001275 0.000001248 0.000000163 10 6 -0.000002590 0.000001953 0.000001961 11 6 -0.000002617 0.000001074 0.000001198 12 6 -0.000001320 -0.000000162 0.000000302 13 6 -0.000000062 -0.000000092 -0.000000012 14 6 0.000000480 -0.000001107 -0.000000624 15 6 0.000001837 -0.000000888 -0.000000886 16 6 0.000000482 -0.000001537 -0.000000720 17 6 0.000000219 -0.000002630 -0.000001117 18 6 0.000000472 -0.000001495 -0.000000793 19 6 0.000001265 0.000000726 0.000000090 20 6 0.000000591 -0.000000904 -0.000000517 21 6 0.000000161 -0.000001381 -0.000000698 22 6 0.000000253 -0.000000830 -0.000000408 23 6 0.000000987 0.000000211 -0.000000273 24 6 0.000001432 0.000000726 -0.000000169 25 6 0.000001156 0.000000194 -0.000000270 26 6 -0.000000004 0.000000458 0.000000064 27 6 0.000000434 0.000001472 0.000000522 28 6 0.000000623 0.000001744 0.000000635 29 6 0.000000015 0.000001197 0.000000434 30 6 -0.000000514 0.000000086 0.000000262 31 6 -0.000000552 -0.000000252 0.000000029 32 1 -0.000002704 0.000002940 0.000001983 33 1 -0.000002514 0.000000801 0.000001157 34 1 0.000000515 0.000000539 0.000000085 35 1 0.000000123 -0.000001748 -0.000000741 36 1 0.000000030 -0.000003260 -0.000001347 37 1 -0.000000242 -0.000002283 -0.000000863 38 1 0.000000061 -0.000001292 -0.000000501 39 1 0.000001839 0.000001588 0.000000153 40 1 0.000001526 0.000000591 -0.000000178 41 1 0.000000838 0.000002006 0.000000566 42 1 0.000000126 0.000001500 0.000000538 43 1 -0.000000787 -0.000000460 0.000000025 44 1 -0.000001850 -0.000000920 0.000000112 45 1 -0.000001508 -0.000000584 0.000000181 46 1 0.000002251 -0.000000204 -0.000000705 47 1 0.000002271 -0.000001623 -0.000001286 48 1 0.000001922 -0.000000608 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000051 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= -9.60D-11 DEPred=-8.77D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.28663244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02424738D-03 Quartic linear search produced a step of -0.05918. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 -0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 -0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08659 -0.00000 -0.00000 -0.00000 -0.00000 2.08659 A61 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A62 2.10285 0.00000 -0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 -0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 -0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 -0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 0.00000 -0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 -0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 -0.00000 0.00000 0.00000 0.00717 D4 -3.11264 -0.00000 -0.00000 -0.00000 -0.00000 -3.11264 D5 1.23791 -0.00000 -0.00000 -0.00000 -0.00000 1.23791 D6 -0.88182 0.00000 -0.00000 -0.00000 -0.00000 -0.88183 D7 -2.98005 0.00000 -0.00000 -0.00000 -0.00000 -2.98005 D8 0.00619 0.00000 -0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 0.00000 -0.00000 0.00000 0.00000 -3.14024 D12 -3.07927 -0.00000 -0.00000 -0.00000 -0.00000 -3.07928 D13 0.07108 0.00000 -0.00000 -0.00000 -0.00000 0.07108 D14 -1.57162 0.00000 0.00000 0.00000 0.00000 -1.57162 D15 2.57339 0.00000 0.00000 0.00000 0.00000 2.57339 D16 0.52078 0.00000 0.00000 0.00000 0.00000 0.52078 D17 1.49336 0.00000 0.00000 0.00001 0.00001 1.49337 D18 -0.64482 0.00000 0.00000 0.00001 0.00001 -0.64481 D19 -2.69743 0.00000 0.00000 0.00001 0.00001 -2.69742 D20 -0.00318 0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 0.00000 -0.00000 0.00000 0.00000 0.00502 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12764 -0.00000 -0.00000 0.00000 0.00000 -3.12764 D28 0.01259 0.00000 -0.00000 0.00000 0.00000 0.01259 D29 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D30 0.94851 0.00000 0.00000 -0.00001 -0.00001 0.94851 D31 3.07548 -0.00000 0.00000 -0.00001 -0.00001 3.07547 D32 -1.09208 -0.00000 0.00000 -0.00001 -0.00001 -1.09209 D33 3.06906 0.00000 0.00000 -0.00001 -0.00001 3.06905 D34 -1.08716 -0.00000 0.00000 -0.00001 -0.00001 -1.08717 D35 1.02846 0.00000 0.00000 -0.00001 -0.00001 1.02846 D36 -1.10898 0.00000 0.00000 -0.00001 -0.00001 -1.10899 D37 1.01798 -0.00000 0.00000 -0.00001 -0.00001 1.01797 D38 3.13361 0.00000 0.00000 -0.00001 -0.00001 3.13360 D39 -1.01008 0.00000 0.00000 -0.00000 -0.00000 -1.01008 D40 1.11299 0.00000 0.00000 -0.00000 -0.00000 1.11298 D41 -3.10542 -0.00000 0.00000 -0.00000 -0.00000 -3.10542 D42 -3.12565 0.00000 0.00000 -0.00000 -0.00000 -3.12566 D43 -1.00259 0.00000 0.00000 -0.00000 -0.00000 -1.00259 D44 1.06219 0.00000 0.00000 -0.00000 -0.00000 1.06218 D45 1.05312 -0.00000 0.00000 -0.00000 -0.00000 1.05311 D46 -3.10701 0.00000 0.00000 -0.00000 -0.00000 -3.10701 D47 -1.04223 -0.00000 0.00000 -0.00000 -0.00000 -1.04223 D48 -0.02073 0.00000 -0.00000 0.00000 0.00000 -0.02073 D49 -3.13077 0.00000 0.00000 0.00000 0.00000 -3.13077 D50 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 D51 -1.06181 0.00000 0.00000 0.00000 0.00000 -1.06181 D52 -2.12289 0.00000 -0.00000 0.00000 0.00000 -2.12289 D53 1.05025 0.00000 0.00000 0.00000 0.00000 1.05025 D54 1.01287 -0.00000 0.00000 -0.00001 -0.00001 1.01287 D55 3.10672 -0.00000 0.00000 -0.00001 -0.00001 3.10672 D56 -1.08302 -0.00000 0.00000 -0.00001 -0.00001 -1.08303 D57 -1.11984 0.00000 0.00000 -0.00001 -0.00001 -1.11985 D58 0.97401 0.00000 0.00000 -0.00001 -0.00001 0.97400 D59 3.06745 0.00000 0.00000 -0.00001 -0.00001 3.06744 D60 3.09463 0.00000 0.00000 -0.00001 -0.00001 3.09463 D61 -1.09470 0.00000 0.00000 -0.00001 -0.00001 -1.09471 D62 0.99874 0.00000 0.00000 -0.00001 -0.00001 0.99873 D63 2.35102 0.00000 -0.00000 0.00002 0.00002 2.35103 D64 -0.81296 0.00000 -0.00000 0.00001 0.00001 -0.81295 D65 -1.79301 0.00000 -0.00000 0.00002 0.00002 -1.79299 D66 1.32620 0.00000 -0.00000 0.00001 0.00001 1.32621 D67 0.28801 0.00000 -0.00000 0.00002 0.00002 0.28802 D68 -2.87597 0.00000 -0.00000 0.00001 0.00001 -2.87596 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D71 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D72 -0.02256 -0.00000 -0.00000 0.00000 0.00000 -0.02256 D73 2.86171 0.00000 0.00000 0.00000 0.00000 2.86172 D74 -0.28103 0.00000 0.00000 0.00000 0.00000 -0.28102 D75 -0.29452 0.00000 0.00000 0.00000 0.00000 -0.29452 D76 2.84592 0.00000 0.00000 0.00000 0.00000 2.84593 D77 3.12913 0.00000 0.00000 0.00000 0.00000 3.12913 D78 -0.03074 0.00000 0.00000 0.00000 0.00000 -0.03074 D79 -0.01132 -0.00000 0.00000 -0.00000 -0.00000 -0.01132 D80 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D81 -3.13256 -0.00000 -0.00000 -0.00000 -0.00000 -3.13256 D82 0.00115 0.00000 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0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.001879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947804 6.665219 2 9 0 -2.011069 10.803314 2.889642 3 9 0 2.350909 9.528670 -0.057009 4 8 0 1.107010 8.410672 4.442757 5 7 0 1.134017 11.171100 5.057317 6 7 0 2.183031 10.901919 5.860155 7 7 0 2.700899 12.556632 4.412173 8 7 0 -0.483142 7.355953 6.490739 9 7 0 3.712769 4.224537 12.039001 10 6 0 3.095377 11.756901 5.438374 11 6 0 1.461343 12.153714 4.199020 12 6 0 -0.086758 10.393076 5.138061 13 6 0 -0.044950 9.172869 4.182937 14 6 0 -1.330289 8.308143 4.366301 15 6 0 -1.303757 7.079567 3.447133 16 6 0 -1.463346 7.861017 5.798929 17 6 0 -2.194680 7.256117 8.036019 18 6 0 -0.876027 7.013150 7.769756 19 6 0 2.938090 4.697875 11.320225 20 6 0 0.107439 6.424295 8.696810 21 6 0 -0.143050 6.371661 10.074287 22 6 0 0.779555 5.803368 10.938319 23 6 0 1.975744 5.285422 10.427495 24 6 0 2.242406 5.340068 9.055159 25 6 0 1.310158 5.907450 8.199195 26 6 0 0.061342 9.664367 2.744311 27 6 0 1.175560 9.352814 1.966123 28 6 0 1.266250 9.841959 0.672071 29 6 0 0.287208 10.640530 0.103491 30 6 0 -0.829289 10.957374 0.870839 31 6 0 -0.919819 10.467453 2.162872 32 1 0 4.076000 11.809829 5.889574 33 1 0 0.773194 12.537916 3.458403 34 1 0 0.973106 7.974671 5.303964 35 1 0 -2.195471 8.928519 4.118938 36 1 0 -2.751184 7.051700 8.938605 37 1 0 -1.057170 6.792092 10.479396 38 1 0 0.584306 5.765756 12.003939 39 1 0 3.171392 4.937371 8.667630 40 1 0 1.505808 5.947248 7.133937 41 1 0 1.965736 8.735879 2.374000 42 1 0 0.400648 11.002012 -0.911391 43 1 0 -1.628449 11.578238 0.483485 44 1 0 -0.935145 11.038173 4.903940 45 1 0 -0.171111 10.053118 6.171768 46 1 0 -0.415918 6.478986 3.655712 47 1 0 -2.191705 6.465514 3.611380 48 1 0 -1.283295 7.386200 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660345 4.226028 4.800531 0.000000 5 N 5.455345 3.837401 5.507698 2.828140 0.000000 6 N 5.988061 5.140442 6.076745 3.061560 1.348124 7 N 7.641833 5.253081 5.409680 4.441891 2.188841 8 N 2.555499 5.214092 7.458254 2.799152 4.384661 9 N 9.343797 12.639359 13.277874 9.056304 10.180796 10 C 7.260762 5.786290 5.976494 4.017724 2.082138 11 C 6.583836 3.949139 5.078973 3.767667 1.345119 12 C 4.072409 2.987751 5.803290 2.416289 1.449873 13 C 4.022152 2.862968 4.883019 1.405511 2.479401 14 C 2.842660 2.978231 5.882736 2.440652 3.840161 15 C 3.723319 3.831106 5.624385 2.928294 5.027532 16 C 1.734084 4.173854 7.184818 2.957710 4.272345 17 C 1.716941 6.253120 9.556358 5.014547 5.939695 18 C 2.539520 6.282449 8.831716 4.117576 5.355946 19 C 8.188672 11.525853 12.374280 8.027284 9.185932 20 C 3.984498 7.575426 9.555085 4.800188 6.068931 21 C 4.696623 8.645702 10.900903 6.118362 7.059427 22 C 6.071650 9.877663 11.715129 7.006967 7.970218 23 C 6.755330 10.156822 11.316834 6.807274 8.011774 24 C 6.293542 9.271068 10.029346 5.656147 7.156270 25 C 4.977576 7.949300 9.075313 4.518652 6.132571 26 C 5.240891 2.369221 3.620487 2.355820 2.961565 27 C 6.417436 3.620973 2.346367 2.650668 3.586554 28 C 7.575781 4.072179 1.343947 4.036336 4.584155 29 C 7.801994 3.615414 2.349650 4.947077 5.053611 30 C 6.869149 2.344334 3.607736 4.795158 4.628914 31 C 5.549277 1.353449 4.062862 3.679164 3.618172 32 H 8.066277 6.860399 6.598597 4.739457 3.123442 33 H 6.731432 3.329332 4.889056 4.256116 2.134222 34 H 4.164963 4.768173 5.749199 0.974528 3.209967 35 H 2.834519 2.249450 6.202280 3.358482 4.122525 36 H 2.452787 7.156279 10.634275 6.078250 6.865030 37 H 4.417682 8.637371 11.407002 6.613962 7.305885 38 H 6.771031 10.732351 12.757228 8.027470 8.819040 39 H 7.120639 9.728943 9.893055 5.845943 7.486297 40 H 4.918581 7.346008 8.077777 3.670143 5.633756 41 H 6.582428 4.511668 2.585862 2.263387 3.717828 42 H 8.834452 4.505964 2.589252 5.990065 6.015970 43 H 7.292118 2.556657 4.508675 5.761253 5.358817 44 H 4.094485 2.295684 6.139036 3.359590 2.079092 45 H 3.531381 3.836742 6.740423 2.705679 2.048230 46 H 4.207415 4.672385 5.544385 2.582666 5.136412 47 H 3.481100 4.401141 6.593584 3.918717 5.940850 48 H 4.619293 3.528044 4.881537 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442485 0.000000 9 N 9.225273 11.340907 7.628541 0.000000 10 C 1.319571 1.359511 5.769022 10.034239 0.000000 11 C 2.201634 1.320710 5.661405 11.375678 2.088905 12 C 2.435627 3.602626 3.348280 10.005511 3.475080 13 C 3.281246 4.363724 2.969705 10.016196 4.256172 14 C 4.615485 5.856811 2.477410 10.048811 5.712250 15 C 5.708830 6.853233 3.164386 10.350697 6.722713 16 C 4.748357 6.427504 1.301726 8.885643 6.007484 17 C 6.098411 8.074305 2.308076 7.753212 7.415492 18 C 5.303484 7.402564 1.381215 6.860019 6.611397 19 C 8.298954 10.466016 6.488000 1.157935 9.189709 20 C 5.692434 7.917682 2.466479 5.385869 6.926894 21 C 6.610053 8.854458 3.731797 4.830898 7.808963 22 C 7.331624 9.585859 4.877078 3.508269 8.429530 23 C 7.242141 9.464694 5.082447 2.596090 8.247724 24 C 6.414497 8.593388 4.250724 3.508516 7.415150 25 C 5.583703 7.777358 2.869304 4.832064 6.710083 26 C 3.967566 4.256080 4.434068 11.371716 4.565308 27 C 4.310245 4.309788 5.216406 11.584451 4.639166 28 C 5.374032 4.839011 6.564869 12.913093 5.452555 29 C 6.066437 5.297367 7.223492 13.976975 6.131319 30 C 5.828415 5.249848 6.683811 13.809027 6.074918 31 C 4.846271 4.746959 5.348135 12.568722 5.339793 32 H 2.099642 2.152053 6.401890 9.771594 1.080743 33 H 3.229944 2.150831 6.134018 12.303659 3.150048 34 H 3.215906 4.977441 1.977854 8.181074 4.339051 35 H 5.108564 6.101116 3.321216 10.943589 6.142778 36 H 6.974777 8.973186 3.350915 7.706361 8.280870 37 H 6.980470 9.174104 4.069008 5.637111 8.203955 38 H 8.165915 10.403406 5.836398 3.487673 9.236121 39 H 6.665929 8.739760 4.893262 3.488175 7.545851 40 H 5.160419 7.247082 2.520729 5.647837 6.257295 41 H 4.110015 4.392353 4.984851 10.808171 4.448939 42 H 7.002910 6.004027 8.298576 14.987227 6.939088 43 H 6.625207 5.927486 7.431455 14.701546 6.848166 44 H 3.264343 3.970940 4.034970 10.905862 4.128837 45 H 2.521815 4.196689 2.733826 9.136810 3.756420 46 H 5.583587 6.872013 2.968328 9.612914 6.585094 47 H 6.623971 7.853697 3.464503 10.531361 7.699995 48 H 6.029558 6.830827 4.169390 11.308719 6.893028 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339852 1.550134 0.000000 14 C 4.754956 2.547339 1.559959 0.000000 15 C 5.827356 3.914035 2.551062 1.534591 0.000000 16 C 5.435141 2.956867 2.518775 1.506668 2.483360 17 C 7.216337 4.762564 4.810563 3.914174 4.677904 18 C 6.681231 4.355763 4.268530 3.669723 4.344241 19 C 10.415463 8.933318 8.936721 8.922452 9.254799 20 C 7.408738 5.334194 5.287053 4.936522 5.475396 21 C 8.397915 6.367203 6.524139 6.143338 6.765171 22 C 9.284927 7.447074 7.593980 7.342803 7.879514 23 C 9.286115 7.636763 7.628234 7.536894 7.918304 24 C 8.403446 6.804525 6.607640 6.599925 6.859380 25 C 7.418899 5.607384 5.350664 5.237018 5.548739 26 C 3.205156 2.506589 1.523979 2.531172 3.006434 27 C 3.593403 3.568863 2.536984 3.623737 3.675330 28 C 4.221568 4.698875 3.806981 4.768851 4.683665 29 C 4.521248 5.054501 4.348131 5.121316 5.137273 30 C 4.213670 4.367948 3.843129 4.414485 4.679722 31 C 3.557992 3.090513 2.553821 3.112266 3.643419 32 H 3.132516 4.460999 5.181544 6.618922 7.568532 33 H 1.081515 2.856764 3.538057 4.810395 5.840156 34 H 4.350135 2.645661 1.931015 2.509193 3.071342 35 H 4.876534 2.762284 2.165304 1.092975 2.159884 36 H 8.138771 5.719100 5.868512 4.950107 5.679092 37 H 8.633250 6.514495 6.807208 6.304200 7.042454 38 H 10.123830 8.306786 8.554089 8.274232 8.860576 39 H 8.658426 7.268984 6.956779 7.080160 7.202052 40 H 6.865561 5.126907 4.638737 4.612708 4.771616 41 H 3.907263 3.820872 2.739721 3.875048 3.818975 42 H 5.344885 6.099527 5.431068 6.173095 6.106333 43 H 4.866538 5.044452 4.688199 5.085143 5.396913 44 H 2.735781 1.091203 2.188984 2.810384 4.234232 45 H 3.311970 1.091438 2.178578 2.765564 4.189096 46 H 6.001819 4.198310 2.769944 2.164907 1.091999 47 H 6.785698 4.710340 3.502143 2.169614 1.092012 48 H 5.788130 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737107 6.608778 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227934 0.000000 21 C 4.715936 3.024233 2.501925 3.721202 1.401056 22 C 5.973094 4.402261 3.774164 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539930 4.939395 3.765115 2.454976 2.421167 25 C 4.155722 3.758912 2.487246 3.722105 1.400458 26 C 3.861014 6.236303 5.758707 10.319303 6.777347 27 C 4.886683 7.252467 6.585225 10.595951 7.417496 28 C 6.136733 8.537701 7.935278 11.943192 8.798846 29 C 6.574811 8.974353 8.560527 12.967554 9.573614 30 C 5.854530 8.179450 7.946958 12.750064 9.092419 31 C 4.506643 6.814088 6.585687 11.490370 7.752078 32 H 6.803358 8.041452 7.146033 9.020349 7.254931 33 H 5.688018 7.593434 7.199356 11.311996 8.078396 34 H 2.488816 4.244445 3.228614 7.126987 3.829419 35 H 2.120834 4.259161 4.328746 9.803588 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818127 2.734838 2.724670 4.588556 2.160833 38 H 6.861862 5.068365 4.649394 2.673600 3.405610 39 H 6.185301 5.879647 4.636447 2.673583 3.405819 40 H 3.776325 4.027468 2.685805 4.597540 2.150717 41 H 4.924847 7.180335 6.337002 9.863361 6.983882 42 H 7.639941 10.041095 9.638632 13.992612 10.647017 43 H 6.488368 8.720212 8.631101 13.624522 9.850641 44 H 3.342801 5.069546 4.941377 9.816825 6.063061 45 H 2.571806 3.923452 3.505977 8.053097 4.429648 46 H 2.756899 4.791138 4.174013 8.553741 5.068487 47 H 2.695052 4.494718 4.395794 9.426857 5.581161 48 H 3.437681 5.711739 5.399118 10.229181 6.520913 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038174 9.086523 9.048282 7.955087 6.740157 27 C 8.738897 9.656898 9.422249 8.215517 7.123189 28 C 10.120808 11.042777 10.790445 9.565358 8.493520 29 C 10.854729 11.875775 11.752166 10.585371 9.433393 30 C 10.305491 11.423936 11.461628 10.390984 9.153347 31 C 8.942559 10.082163 10.175545 9.153871 7.886926 32 H 8.055177 8.510813 8.220200 7.432416 6.915368 33 H 9.090221 10.064955 10.129809 9.235328 8.168630 34 H 5.154748 6.041355 5.872641 4.756440 3.573425 35 H 6.798245 8.069777 8.394586 7.545728 6.169667 36 H 2.924824 4.245387 5.261215 5.280077 4.283752 37 H 1.084662 2.135824 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326519 9.129852 8.761537 7.499731 6.508662 42 H 11.934022 12.945466 12.795728 11.609557 10.477812 43 H 11.013552 12.184053 12.307439 11.285915 10.016258 44 H 7.009725 8.170502 8.489822 7.732907 6.498031 45 H 5.365032 6.456326 6.741745 6.029250 4.846770 46 H 6.425269 7.410936 7.280226 6.125182 4.893795 47 H 6.780484 7.934157 8.075870 7.110745 5.798493 48 H 7.825604 8.926440 8.915827 7.805268 6.523451 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532916 5.462869 6.244161 7.014340 7.069388 33 H 3.045315 3.540293 3.908316 3.884803 3.429512 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743041 4.022249 4.969786 5.021802 4.066061 36 H 7.287359 8.326460 9.605254 10.008535 9.167160 37 H 8.326618 9.166143 10.530127 11.147970 10.475011 38 H 10.060485 10.675874 12.061994 12.863605 12.365155 39 H 8.191618 8.269805 9.571495 10.685926 10.631831 40 H 5.930621 6.197841 7.548634 8.540437 8.353469 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166433 1.083592 44 H 2.746693 3.990774 4.917904 4.969565 4.035299 45 H 3.457256 4.471174 5.688344 6.113845 5.417631 46 H 3.347400 3.694103 4.800145 5.516441 5.289835 47 H 4.007580 4.730945 5.656622 5.990080 5.435398 48 H 2.667839 3.178190 3.938665 4.280927 3.910827 31 32 33 34 35 31 C 0.000000 32 H 6.375617 0.000000 33 H 2.971786 4.165241 0.000000 34 H 4.434364 4.967829 4.926385 0.000000 35 H 2.796747 7.125198 4.719854 3.514825 0.000000 36 H 7.805883 8.862665 8.517770 5.285152 5.201967 37 H 9.093498 8.520187 9.255218 5.683802 6.805547 38 H 11.009765 9.279450 10.905228 7.065418 8.938874 39 H 9.467401 7.467703 9.521328 5.037053 8.088454 40 H 7.143346 6.521057 7.581766 2.782627 5.628291 41 H 3.371846 5.124612 4.129597 3.185818 4.516365 42 H 3.388286 7.772638 4.646815 6.937084 6.028550 43 H 2.134559 7.862580 3.941955 6.556737 4.534207 44 H 2.799894 5.165123 2.693924 3.631320 2.579785 45 H 4.099205 4.604739 3.798458 2.526314 3.094651 46 H 4.288398 7.320202 6.177666 2.623585 3.062939 47 H 4.442002 8.546110 6.759297 3.893382 2.514761 48 H 3.111587 7.776562 5.647278 3.725143 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304586 0.000000 38 H 4.709078 2.464151 0.000000 39 H 6.294500 4.960164 4.302347 0.000000 40 H 4.753801 4.298222 4.959740 2.479161 0.000000 41 H 8.257108 8.866437 10.171808 7.449298 5.535792 42 H 11.070746 12.231054 13.937641 11.671098 9.565528 43 H 9.656041 11.097377 13.092061 11.581011 9.260676 44 H 5.955543 7.009266 8.973132 8.261283 6.070309 45 H 4.829148 5.474947 7.277797 6.600949 4.538281 46 H 5.804345 6.860896 8.438129 6.353321 4.009217 47 H 5.388502 6.968749 8.867409 7.527529 5.133089 48 H 6.710703 8.105401 9.918133 8.070763 5.680640 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485115 5.966885 4.506968 0.000000 45 H 4.552392 7.169271 6.066826 1.778052 0.000000 46 H 3.522588 6.479427 6.126632 4.755403 4.377772 47 H 4.895914 6.910540 6.020044 4.915167 4.848638 48 H 3.518304 5.183454 4.621835 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905560636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000011 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2565 2494. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2916 914. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000002923 -0.000001210 2 9 -0.000001074 -0.000001271 -0.000000254 3 9 0.000001011 0.000002880 0.000000930 4 8 0.000000441 0.000000831 0.000000283 5 7 -0.000002468 0.000000504 0.000000873 6 7 -0.000001983 0.000001578 0.000001349 7 7 -0.000002695 0.000001943 0.000001762 8 7 0.000000566 -0.000000895 -0.000000700 9 7 0.000001294 0.000001172 0.000000136 10 6 -0.000002573 0.000002466 0.000001389 11 6 -0.000002300 0.000001205 0.000001233 12 6 -0.000001257 -0.000000343 0.000000281 13 6 -0.000000157 -0.000000051 0.000000125 14 6 0.000000594 -0.000000983 -0.000000561 15 6 0.000001727 -0.000000890 -0.000000858 16 6 0.000000446 -0.000001559 -0.000000695 17 6 0.000000075 -0.000002559 -0.000001038 18 6 0.000000389 -0.000001471 -0.000000807 19 6 0.000000968 0.000000963 -0.000000162 20 6 0.000000613 -0.000000889 -0.000000477 21 6 0.000000229 -0.000001426 -0.000000526 22 6 0.000000524 -0.000000886 -0.000000507 23 6 0.000000986 0.000000152 -0.000000049 24 6 0.000001275 0.000000688 -0.000000033 25 6 0.000001399 0.000000085 -0.000000301 26 6 0.000000101 0.000000388 0.000000166 27 6 0.000000538 0.000001460 0.000000483 28 6 0.000000422 0.000001921 0.000000498 29 6 0.000000117 0.000001130 0.000000470 30 6 -0.000000409 0.000000049 0.000000125 31 6 -0.000000464 -0.000000261 -0.000000121 32 1 -0.000002876 0.000002921 0.000001977 33 1 -0.000002620 0.000000830 0.000000958 34 1 0.000000516 0.000000572 0.000000052 35 1 0.000000121 -0.000001789 -0.000000739 36 1 0.000000054 -0.000003281 -0.000001331 37 1 -0.000000267 -0.000002174 -0.000000839 38 1 0.000000063 -0.000001220 -0.000000564 39 1 0.000001811 0.000001522 0.000000113 40 1 0.000001501 0.000000539 -0.000000214 41 1 0.000000856 0.000002030 0.000000618 42 1 0.000000102 0.000001465 0.000000612 43 1 -0.000000847 -0.000000478 0.000000041 44 1 -0.000001887 -0.000000950 0.000000142 45 1 -0.000001489 -0.000000518 0.000000201 46 1 0.000002269 -0.000000207 -0.000000686 47 1 0.000002300 -0.000001621 -0.000001335 48 1 0.000001955 -0.000000650 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000107 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= 9.37D-11 DEPred=-5.00D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00202 0.00222 0.00279 0.00414 0.00583 Eigenvalues --- 0.00728 0.00938 0.01127 0.01517 0.01645 Eigenvalues --- 0.01802 0.01834 0.01923 0.02033 0.02103 Eigenvalues --- 0.02149 0.02153 0.02182 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02252 Eigenvalues --- 0.02259 0.02269 0.02281 0.02350 0.02403 Eigenvalues --- 0.02494 0.02890 0.03158 0.03859 0.04589 Eigenvalues --- 0.04873 0.04990 0.05208 0.05435 0.05581 Eigenvalues --- 0.05663 0.05976 0.06682 0.07020 0.07419 Eigenvalues --- 0.07560 0.08406 0.08657 0.09402 0.12576 Eigenvalues --- 0.14268 0.15394 0.15615 0.15933 0.15974 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16005 Eigenvalues --- 0.16013 0.16060 0.16180 0.17178 0.17969 Eigenvalues --- 0.19083 0.19864 0.21693 0.21979 0.22010 Eigenvalues --- 0.22441 0.22916 0.23144 0.23646 0.23836 Eigenvalues --- 0.24085 0.24621 0.24723 0.24838 0.24910 Eigenvalues --- 0.25048 0.25230 0.25845 0.26602 0.27200 Eigenvalues --- 0.27843 0.29420 0.30366 0.30491 0.31010 Eigenvalues --- 0.33359 0.33801 0.34438 0.34578 0.34681 Eigenvalues --- 0.34693 0.34728 0.34957 0.35375 0.35480 Eigenvalues --- 0.35492 0.35519 0.35550 0.35577 0.35609 Eigenvalues --- 0.35736 0.36004 0.36318 0.36566 0.37160 Eigenvalues --- 0.38689 0.39750 0.39873 0.42355 0.42556 Eigenvalues --- 0.42937 0.43899 0.45436 0.45822 0.46112 Eigenvalues --- 0.46932 0.47065 0.47270 0.47560 0.47788 Eigenvalues --- 0.48101 0.48948 0.49859 0.51735 0.52644 Eigenvalues --- 0.52912 0.53518 0.54175 0.56191 0.59908 Eigenvalues --- 0.64843 0.68175 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.83735508D-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= 2.02424732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11165 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85977 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 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0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000539 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-9.636726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963000 7.947875 6.665249 2 9 0 -2.011079 10.803278 2.889606 3 9 0 2.350963 9.528685 -0.056971 4 8 0 1.107032 8.410720 4.442793 5 7 0 1.133960 11.171165 5.057313 6 7 0 2.182990 10.902016 5.860142 7 7 0 2.700808 12.556721 4.412135 8 7 0 -0.483133 7.355941 6.490743 9 7 0 3.712725 4.224380 12.038958 10 6 0 3.095314 11.757011 5.438340 11 6 0 1.461259 12.153774 4.199000 12 6 0 -0.086788 10.393103 5.138061 13 6 0 -0.044942 9.172887 4.182950 14 6 0 -1.330266 8.308138 4.366308 15 6 0 -1.303697 7.079549 3.447159 16 6 0 -1.463330 7.861028 5.798940 17 6 0 -2.194654 7.256180 8.036048 18 6 0 -0.876013 7.013167 7.769769 19 6 0 2.938057 4.697754 11.320194 20 6 0 0.107444 6.424284 8.696814 21 6 0 -0.142988 6.371751 10.074305 22 6 0 0.779606 5.803423 10.938326 23 6 0 1.975724 5.285341 10.427478 24 6 0 2.242331 5.339888 9.055127 25 6 0 1.310096 5.907306 8.199172 26 6 0 0.061358 9.664371 2.744318 27 6 0 1.175592 9.352830 1.966149 28 6 0 1.266288 9.841961 0.672091 29 6 0 0.287237 10.640504 0.103487 30 6 0 -0.829277 10.957334 0.870817 31 6 0 -0.919813 10.467428 2.162855 32 1 0 4.075941 11.809965 5.889530 33 1 0 0.773095 12.537959 3.458387 34 1 0 0.973118 7.974700 5.303989 35 1 0 -2.195456 8.928494 4.118926 36 1 0 -2.751151 7.051785 8.938644 37 1 0 -1.057051 6.792290 10.479430 38 1 0 0.584402 5.765890 12.003958 39 1 0 3.171264 4.937085 8.667579 40 1 0 1.505700 5.947028 7.133903 41 1 0 1.965776 8.735919 2.374046 42 1 0 0.400683 11.001975 -0.911398 43 1 0 -1.628446 11.578175 0.483446 44 1 0 -0.935196 11.038169 4.903930 45 1 0 -0.171137 10.053152 6.171771 46 1 0 -0.415846 6.478992 3.655758 47 1 0 -2.191631 6.465477 3.611406 48 1 0 -1.283228 7.386163 2.398981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828557 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660333 4.226031 4.800530 0.000000 5 N 5.455286 3.837391 5.507698 2.828148 0.000000 6 N 5.988018 5.140433 6.076716 3.061555 1.348125 7 N 7.641774 5.253050 5.409649 4.441890 2.188842 8 N 2.555500 5.214110 7.458249 2.799158 4.384706 9 N 9.343793 12.639401 13.277859 9.056313 10.180924 10 C 7.260716 5.786269 5.976449 4.017716 2.082140 11 C 6.583771 3.949112 5.078972 3.767674 1.345119 12 C 4.072351 2.987757 5.803293 2.416288 1.449871 13 C 4.022130 2.862972 4.883020 1.405511 2.479402 14 C 2.842665 2.978234 5.882736 2.440654 3.840159 15 C 3.723357 3.831111 5.624387 2.928296 5.027534 16 C 1.734083 4.173858 7.184818 2.957712 4.272346 17 C 1.716941 6.253116 9.556352 5.014536 5.939667 18 C 2.539519 6.282460 8.831707 4.117571 5.355964 19 C 8.188668 11.525892 12.374266 8.027292 9.186049 20 C 3.984497 7.575447 9.555074 4.800187 6.068986 21 C 4.696626 8.645698 10.900861 6.118323 7.059404 22 C 6.071652 9.877670 11.715089 7.006937 7.970229 23 C 6.755327 10.156856 11.316821 6.807281 8.011876 24 C 6.293535 9.271126 10.029364 5.656194 7.156451 25 C 4.977569 7.949355 9.075334 4.518706 6.132742 26 C 5.240878 2.369223 3.620486 2.355820 2.961562 27 C 6.417429 3.620973 2.346367 2.650667 3.586554 28 C 7.575776 4.072179 1.343947 4.036336 4.584154 29 C 7.801988 3.615414 2.349649 4.947077 5.053606 30 C 6.869138 2.344334 3.607735 4.795159 4.628906 31 C 5.549262 1.353449 4.062861 3.679166 3.618165 32 H 8.066236 6.860377 6.598535 4.739444 3.123443 33 H 6.731363 3.329302 4.889083 4.256133 2.134224 34 H 4.164946 4.768179 5.749193 0.974528 3.210002 35 H 2.834520 2.249453 6.202280 3.358483 4.122519 36 H 2.452790 7.156274 10.634269 6.078236 6.864992 37 H 4.417691 8.637339 11.406935 6.613891 7.305781 38 H 6.771036 10.732344 12.757169 8.027421 8.819007 39 H 7.120630 9.729022 9.893101 5.846025 7.486546 40 H 4.918568 7.346084 8.077834 3.670257 5.634006 41 H 6.582422 4.511669 2.585863 2.263385 3.717831 42 H 8.834448 4.505964 2.589251 5.990065 6.015964 43 H 7.292106 2.556654 4.508676 5.761253 5.358806 44 H 4.094405 2.295691 6.139049 3.359588 2.079092 45 H 3.531319 3.836754 6.740422 2.705673 2.048231 46 H 4.207452 4.672388 5.544386 2.582663 5.136413 47 H 3.481160 4.401149 6.593587 3.918718 5.940851 48 H 4.619329 3.528052 4.881542 3.307601 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481129 6.442530 0.000000 9 N 9.225435 11.341089 7.628538 0.000000 10 C 1.319571 1.359510 5.769077 10.034434 0.000000 11 C 2.201634 1.320710 5.661444 11.375822 2.088905 12 C 2.435629 3.602624 3.348312 10.005589 3.475080 13 C 3.281241 4.363713 2.969716 10.016219 4.256161 14 C 4.615486 5.856800 2.477405 10.048800 5.712244 15 C 5.708829 6.853222 3.164352 10.350627 6.722704 16 C 4.748369 6.427504 1.301726 8.885639 6.007491 17 C 6.098397 8.074281 2.308078 7.753207 7.415478 18 C 5.303519 7.402589 1.381215 6.860016 6.611433 19 C 8.299106 10.466180 6.487997 1.157935 9.189888 20 C 5.692511 7.917751 2.466478 5.385866 6.926976 21 C 6.610041 8.854445 3.731789 4.830899 7.808956 22 C 7.331650 9.585886 4.877071 3.508270 8.429565 23 C 7.242274 9.464832 5.082444 2.596089 8.247877 24 C 6.414726 8.593616 4.250728 3.508513 7.415402 25 C 5.583917 7.777560 2.869311 4.832061 6.710309 26 C 3.967549 4.256054 4.434075 11.371732 4.565280 27 C 4.310222 4.309761 5.216406 11.584452 4.639130 28 C 5.374006 4.838977 6.564867 12.913091 5.452512 29 C 6.066411 5.297325 7.223494 13.976983 6.131276 30 C 5.828395 5.249807 6.683817 13.809048 6.074880 31 C 4.846255 4.746925 5.348145 12.568749 5.339764 32 H 2.099642 2.152053 6.401948 9.771820 1.080743 33 H 3.229945 2.150829 6.134052 12.303788 3.150047 34 H 3.215941 4.977472 1.977856 8.181085 4.339083 35 H 5.108563 6.101099 3.321218 10.943592 6.142769 36 H 6.974754 8.973151 3.350915 7.706352 8.280847 37 H 6.980367 9.173997 4.068994 5.637114 8.203851 38 H 8.165889 10.403381 5.836388 3.487676 9.236100 39 H 6.666242 8.740078 4.893270 3.488169 7.546200 40 H 5.160726 7.247368 2.520744 5.647835 6.257612 41 H 4.109991 4.392335 4.984846 10.808161 4.448905 42 H 7.002883 6.003983 8.298577 14.987231 6.939041 43 H 6.625187 5.927444 7.431461 14.701573 6.848129 44 H 3.264348 3.970943 4.034989 10.905939 4.128843 45 H 2.521824 4.196694 2.733867 9.136895 3.756429 46 H 5.583582 6.872002 2.968283 9.612825 6.585083 47 H 6.623972 7.853686 3.464459 10.531266 7.699988 48 H 6.029555 6.830812 4.169362 11.308650 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525519 0.000000 13 C 3.339848 1.550134 0.000000 14 C 4.754947 2.547336 1.559958 0.000000 15 C 5.827350 3.914034 2.551062 1.534592 0.000000 16 C 5.435136 2.956862 2.518774 1.506668 2.483358 17 C 7.216305 4.762532 4.810550 3.914176 4.677917 18 C 6.681248 4.355770 4.268528 3.669719 4.344223 19 C 10.415593 8.933390 8.936742 8.922443 9.254734 20 C 7.408792 5.334227 5.287060 4.936516 5.475360 21 C 8.397894 6.367177 6.524112 6.143326 6.765153 22 C 9.284941 7.447072 7.593963 7.342791 7.879482 23 C 9.286225 7.636826 7.628252 7.536885 7.918247 24 C 8.403635 6.804644 6.607693 6.599922 6.859303 25 C 7.419070 5.607501 5.350719 5.237018 5.548667 26 C 3.205144 2.506592 1.523981 2.531173 3.006437 27 C 3.593399 3.568865 2.536985 3.623737 3.675333 28 C 4.221561 4.698879 3.806983 4.768852 4.683668 29 C 4.521232 5.054506 4.348133 5.121317 5.137277 30 C 4.213647 4.367953 3.843131 4.414486 4.679725 31 C 3.557970 3.090519 2.553824 3.112268 3.643422 32 H 3.132517 4.460999 5.181531 6.618917 7.568521 33 H 1.081515 2.856765 3.538062 4.810388 5.840157 34 H 4.350166 2.645677 1.931017 2.509184 3.071319 35 H 4.876516 2.762282 2.165304 1.092975 2.159885 36 H 8.138729 5.719062 5.868497 4.950110 5.679111 37 H 8.633145 6.514406 6.807148 6.304181 7.042457 38 H 10.123799 8.306753 8.554055 8.274217 8.860554 39 H 8.658690 7.269149 6.956859 7.080162 7.201958 40 H 6.865809 5.127084 4.638834 4.612713 4.771519 41 H 3.907267 3.820871 2.739720 3.875048 3.818977 42 H 5.344869 6.099533 5.431070 6.173096 6.106337 43 H 4.866511 5.044457 4.688201 5.085142 5.396915 44 H 2.735781 1.091203 2.188982 2.810371 4.234224 45 H 3.311972 1.091439 2.178577 2.765565 4.189095 46 H 6.001815 4.198305 2.769941 2.164906 1.091999 47 H 6.785691 4.710339 3.502144 2.169615 1.092011 48 H 5.788125 4.239778 2.812167 2.173160 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737103 6.608773 5.702087 0.000000 20 C 3.595725 2.535413 1.474240 4.227931 0.000000 21 C 4.715930 3.024242 2.501925 3.721202 1.401056 22 C 5.973089 4.402266 3.774164 2.455044 2.421084 23 C 6.315427 5.195690 4.263942 1.438154 2.789777 24 C 5.539930 4.939385 3.765113 2.454975 2.421166 25 C 4.155724 3.758902 2.487245 3.722103 1.400459 26 C 3.861015 6.236295 5.758706 10.319318 6.777351 27 C 4.886683 7.252460 6.585219 10.595951 7.417491 28 C 6.136733 8.537695 7.935273 11.943190 8.798842 29 C 6.574812 8.974350 8.560525 12.967561 9.573615 30 C 5.854531 8.179445 7.946960 12.750084 9.092426 31 C 4.506644 6.814083 6.585690 11.490394 7.752089 32 H 6.803369 8.041445 7.146076 9.020556 7.255023 33 H 5.688011 7.593398 7.199367 11.312112 8.078442 34 H 2.488811 4.244431 3.228606 7.126997 3.829418 35 H 2.120835 4.259164 4.328748 9.803591 5.703637 36 H 3.488710 1.079882 2.209955 6.601540 2.936631 37 H 4.818117 2.734858 2.724670 4.588557 2.160833 38 H 6.861855 5.068375 4.649394 2.673601 3.405609 39 H 6.185304 5.879634 4.636445 2.673581 3.405819 40 H 3.776329 4.027451 2.685802 4.597539 2.150717 41 H 4.924845 7.180325 6.336992 9.863350 6.983871 42 H 7.639942 10.041092 9.638630 13.992616 10.647017 43 H 6.488368 8.720208 8.631104 13.624546 9.850651 44 H 3.342782 5.069500 4.941373 9.816894 6.063085 45 H 2.571804 3.923417 3.505988 8.053176 4.429687 46 H 2.756896 4.791150 4.173988 8.553657 5.068438 47 H 2.695049 4.494739 4.395771 9.426768 5.581113 48 H 3.437681 5.711752 5.399103 10.229117 6.520880 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038147 9.086505 9.048294 7.955130 6.740201 27 C 8.738861 9.656866 9.422248 8.215549 7.123223 28 C 10.120773 11.042746 10.790443 9.565386 8.493550 29 C 10.854702 11.875753 11.752171 10.585403 9.433426 30 C 10.305472 11.423924 11.461644 10.391025 9.153387 31 C 8.942543 10.082156 10.175566 9.153918 7.886972 32 H 8.055176 8.510858 8.220376 7.432699 6.915614 33 H 9.090198 10.064964 10.129906 9.235495 8.168780 34 H 5.154712 6.041328 5.872649 4.756487 3.573480 35 H 6.798243 8.069776 8.394589 7.545735 6.169675 36 H 2.924840 4.245395 5.261206 5.280058 4.283734 37 H 1.084662 2.135826 3.386933 3.876085 3.403845 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875755 3.392106 2.145307 1.083807 41 H 8.326474 9.129810 8.761527 7.499757 6.508692 42 H 11.933994 12.945442 12.795731 11.609586 10.477842 43 H 11.013538 12.184047 12.307460 11.285958 10.016298 44 H 7.009696 8.170499 8.489880 7.733015 6.498132 45 H 5.365005 6.456327 6.741815 6.029380 4.846901 46 H 6.425239 7.410890 7.280150 6.125083 4.893701 47 H 6.780471 7.934124 8.075791 7.110630 5.798383 48 H 7.825585 8.926409 8.915771 7.805196 6.523386 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432445 1.385468 0.000000 30 C 2.444380 2.791717 2.382213 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384762 32 H 5.532884 5.462824 6.244106 7.014286 7.069344 33 H 3.045319 3.540314 3.908336 3.884809 3.429503 34 H 3.199720 3.616824 5.002709 5.884060 5.638949 35 H 2.743041 4.022248 4.969785 5.021802 4.066060 36 H 7.287351 8.326452 9.605248 10.008531 9.167155 37 H 8.326562 9.166080 10.530066 11.147917 10.474966 38 H 10.060450 10.675826 12.061946 12.863567 12.365128 39 H 8.191688 8.269865 9.571550 10.685984 10.631896 40 H 5.930701 6.197914 7.548698 8.540498 8.353534 41 H 2.150798 1.082289 2.146919 3.405932 3.873848 42 H 3.907504 3.405941 2.145306 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166435 1.083592 44 H 2.746701 3.990783 4.917917 4.969581 4.035313 45 H 3.457259 4.471173 5.688346 6.113850 5.417639 46 H 3.347399 3.694103 4.800146 5.516442 5.289836 47 H 4.007583 4.730948 5.656626 5.990086 5.435404 48 H 2.667846 3.178195 3.938671 4.280933 3.910833 31 32 33 34 35 31 C 0.000000 32 H 6.375584 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434366 4.967859 4.926417 0.000000 35 H 2.796747 7.125190 4.719835 3.514820 0.000000 36 H 7.805878 8.862649 8.517724 5.285136 5.201972 37 H 9.093453 8.520084 9.255117 5.683737 6.805538 38 H 11.009742 9.279435 10.905196 7.065375 8.938870 39 H 9.467472 7.468096 9.521563 5.037130 8.088465 40 H 7.143420 6.521397 7.581985 2.782747 5.628302 41 H 3.371846 5.124567 4.129624 3.185811 4.516364 42 H 3.388286 7.772579 4.646822 6.937082 6.028550 43 H 2.134557 7.862538 3.941936 6.556737 4.534206 44 H 2.799906 5.165130 2.693923 3.631330 2.579771 45 H 4.099213 4.604750 3.798459 2.526327 3.094657 46 H 4.288398 7.320187 6.177670 2.623552 3.062939 47 H 4.442008 8.546102 6.759294 3.893357 2.514765 48 H 3.111594 7.776544 5.647283 3.725124 2.483778 36 37 38 39 40 36 H 0.000000 37 H 2.304633 0.000000 38 H 4.709096 2.464153 0.000000 39 H 6.294475 4.960165 4.302348 0.000000 40 H 4.753773 4.298222 4.959741 2.479163 0.000000 41 H 8.257097 8.866365 10.171749 7.449355 5.535867 42 H 11.070744 12.231001 13.937602 11.671152 9.565585 43 H 9.656036 11.097337 13.092041 11.581076 9.260738 44 H 5.955490 7.009175 8.973099 8.261434 6.070459 45 H 4.829105 5.474850 7.277764 6.601124 4.538473 46 H 5.804362 6.860889 8.438095 6.353202 4.009091 47 H 5.388533 6.968776 8.867396 7.527384 5.132936 48 H 6.710722 8.105399 9.918110 8.070675 5.680556 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528826 0.000000 44 H 4.485121 5.966902 4.506981 0.000000 45 H 4.552386 7.169276 6.066835 1.778051 0.000000 46 H 3.522588 6.479429 6.126633 4.755392 4.377764 47 H 4.895916 6.910547 6.020049 4.915156 4.848637 48 H 3.518308 5.183460 4.621841 4.442189 4.752212 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358858 0.0722474 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8895565136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000005 0.000035 -0.000043 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2075. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000002935 -0.000001275 2 9 -0.000000775 -0.000001487 -0.000000195 3 9 0.000001251 0.000002786 0.000000783 4 8 0.000000125 0.000000612 0.000000087 5 7 -0.000000421 0.000000641 0.000000463 6 7 -0.000002630 0.000001298 0.000001062 7 7 -0.000002679 0.000002432 0.000001388 8 7 0.000000513 -0.000000914 -0.000000246 9 7 0.000001493 0.000001218 0.000000375 10 6 -0.000003075 0.000001968 0.000002011 11 6 -0.000002521 0.000001672 0.000001319 12 6 -0.000002640 -0.000000322 0.000000704 13 6 0.000000524 0.000000451 -0.000000675 14 6 -0.000000331 -0.000001860 -0.000000826 15 6 0.000002489 -0.000000617 -0.000000856 16 6 0.000000911 -0.000001194 -0.000001112 17 6 0.000000437 -0.000002623 -0.000001351 18 6 0.000000561 -0.000001667 -0.000000402 19 6 0.000001209 0.000000620 0.000000059 20 6 0.000000882 -0.000001002 -0.000000890 21 6 0.000000181 -0.000001363 -0.000000837 22 6 0.000000508 -0.000001008 -0.000000171 23 6 0.000000677 0.000000447 -0.000000555 24 6 0.000001946 0.000000456 0.000000315 25 6 0.000000300 0.000000611 -0.000000218 26 6 -0.000000551 0.000000434 0.000000734 27 6 0.000000406 0.000001745 0.000000162 28 6 0.000000514 0.000001736 0.000001026 29 6 -0.000000149 0.000001100 0.000000579 30 6 -0.000000435 0.000000207 -0.000000183 31 6 -0.000000265 -0.000000525 0.000000684 32 1 -0.000002840 0.000002966 0.000001897 33 1 -0.000002713 0.000000453 0.000000983 34 1 0.000000588 0.000000589 0.000000263 35 1 0.000000120 -0.000001721 -0.000000771 36 1 -0.000000025 -0.000003178 -0.000001391 37 1 -0.000000273 -0.000002347 -0.000000921 38 1 0.000000106 -0.000001286 -0.000000632 39 1 0.000001721 0.000001633 0.000000155 40 1 0.000001491 0.000000592 -0.000000137 41 1 0.000000952 0.000001922 0.000000489 42 1 0.000000057 0.000001516 0.000000533 43 1 -0.000000696 -0.000000467 -0.000000048 44 1 -0.000001621 -0.000000749 0.000000144 45 1 -0.000001259 -0.000000505 0.000000079 46 1 0.000002071 -0.000000274 -0.000000739 47 1 0.000002109 -0.000001611 -0.000001252 48 1 0.000001840 -0.000000450 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000901 RMS 0.000000181 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 168 174 193 201 DE= 3.50D-11 DEPred=-9.64D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.08406371D-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= 2.12427240D-03 Quartic linear search produced a step of -0.65275. Iteration 1 RMS(Cart)= 0.00006287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 0.00000 -0.00000 1.56247 A2 1.86855 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 0.00000 -0.00000 1.92414 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00001 2.13713 A41 2.15793 0.00000 0.00001 0.00000 0.00001 2.15794 A42 1.92598 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 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-3.13256 D82 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D83 0.00790 -0.00000 -0.00000 0.00000 -0.00000 0.00790 D84 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D85 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 0.00000 0.00000 -0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 -0.00000 -0.00000 -0.00000 -3.11656 D88 0.01583 -0.00000 -0.00000 -0.00000 -0.00000 0.01583 D89 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13868 D90 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D91 0.00625 -0.00000 -0.00000 0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 -0.00000 -0.00000 -0.00000 -3.13151 D93 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14115 D94 0.00308 0.00000 0.00000 -0.00000 0.00000 0.00308 D95 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 0.00000 -0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01949 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-6.018816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947834 6.665236 2 9 0 -2.011084 10.803291 2.889614 3 9 0 2.350935 9.528676 -0.056989 4 8 0 1.107012 8.410699 4.442773 5 7 0 1.133994 11.171125 5.057317 6 7 0 2.182992 10.901968 5.860186 7 7 0 2.700889 12.556639 4.412169 8 7 0 -0.483139 7.355958 6.490744 9 7 0 3.712761 4.224466 12.038969 10 6 0 3.095346 11.756939 5.438400 11 6 0 1.461339 12.153715 4.199000 12 6 0 -0.086778 10.393098 5.138053 13 6 0 -0.044954 9.172882 4.182941 14 6 0 -1.330286 8.308146 4.366307 15 6 0 -1.303743 7.079565 3.447147 16 6 0 -1.463342 7.861028 5.798937 17 6 0 -2.194668 7.256147 8.036035 18 6 0 -0.876020 7.013164 7.769764 19 6 0 2.938086 4.697822 11.320201 20 6 0 0.107445 6.424297 8.696811 21 6 0 -0.143024 6.371685 10.074293 22 6 0 0.779578 5.803376 10.938317 23 6 0 1.975743 5.285390 10.427481 24 6 0 2.242386 5.340013 9.055141 25 6 0 1.310142 5.907413 8.199184 26 6 0 0.061343 9.664368 2.744311 27 6 0 1.175571 9.352822 1.966135 28 6 0 1.266265 9.841957 0.672079 29 6 0 0.287218 10.640510 0.103483 30 6 0 -0.829290 10.957346 0.870819 31 6 0 -0.919824 10.467436 2.162856 32 1 0 4.075959 11.809880 5.889620 33 1 0 0.773206 12.537896 3.458357 34 1 0 0.973107 7.974696 5.303980 35 1 0 -2.195472 8.928515 4.118938 36 1 0 -2.751168 7.051738 8.938625 37 1 0 -1.057127 6.792148 10.479410 38 1 0 0.584344 5.765782 12.003940 39 1 0 3.171355 4.937284 8.667602 40 1 0 1.505777 5.947193 7.133922 41 1 0 1.965752 8.735902 2.374024 42 1 0 0.400661 11.001984 -0.911401 43 1 0 -1.628455 11.578196 0.483453 44 1 0 -0.935166 11.038188 4.903914 45 1 0 -0.171144 10.053149 6.171762 46 1 0 -0.415900 6.478992 3.655734 47 1 0 -2.191686 6.465506 3.611395 48 1 0 -1.283279 7.386190 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660338 4.226029 4.800529 0.000000 5 N 5.455321 3.837415 5.507695 2.828134 0.000000 6 N 5.988025 5.140457 6.076767 3.061570 1.348124 7 N 7.641811 5.253103 5.409658 4.441869 2.188842 8 N 2.555499 5.214102 7.458249 2.799150 4.384670 9 N 9.343796 12.639384 13.277854 9.056305 10.180843 10 C 7.260730 5.786310 5.976504 4.017718 2.082139 11 C 6.583821 3.949159 5.078942 3.767644 1.345119 12 C 4.072391 2.987756 5.803286 2.416289 1.449872 13 C 4.022144 2.862970 4.883019 1.405511 2.479401 14 C 2.842661 2.978230 5.882740 2.440653 3.840159 15 C 3.723331 3.831098 5.624392 2.928298 5.027531 16 C 1.734084 4.173858 7.184819 2.957708 4.272340 17 C 1.716941 6.253126 9.556355 5.014540 5.939680 18 C 2.539520 6.282459 8.831710 4.117570 5.355946 19 C 8.188671 11.525877 12.374262 8.027285 9.185974 20 C 3.984498 7.575440 9.555074 4.800184 6.068945 21 C 4.696625 8.645715 10.900885 6.118348 7.059422 22 C 6.071652 9.877680 11.715109 7.006956 7.970226 23 C 6.755330 10.156843 11.316818 6.807274 8.011809 24 C 6.293539 9.271091 10.029336 5.656158 7.156325 25 C 4.977573 7.949321 9.075306 4.518664 6.132619 26 C 5.240889 2.369222 3.620487 2.355819 2.961570 27 C 6.417436 3.620973 2.346366 2.650667 3.586553 28 C 7.575783 4.072179 1.343947 4.036335 4.584157 29 C 7.801997 3.615414 2.349650 4.947076 5.053618 30 C 6.869151 2.344334 3.607736 4.795157 4.628926 31 C 5.549276 1.353449 4.062862 3.679165 3.618183 32 H 8.066239 6.860419 6.598618 4.739456 3.123443 33 H 6.731428 3.329353 4.888997 4.256085 2.134223 34 H 4.164953 4.768176 5.749196 0.974528 3.209966 35 H 2.834519 2.249449 6.202288 3.358482 4.122523 36 H 2.452788 7.156285 10.634273 6.078241 6.865012 37 H 4.417688 8.637378 11.406979 6.613939 7.305856 38 H 6.771034 10.732366 12.757203 8.027453 8.819037 39 H 7.120635 9.728970 9.893051 5.845964 7.486372 40 H 4.918575 7.346029 8.077779 3.670171 5.633824 41 H 6.582427 4.511669 2.585862 2.263385 3.717821 42 H 8.834456 4.505964 2.589251 5.990064 6.015977 43 H 7.292121 2.556656 4.508675 5.761252 5.358830 44 H 4.094476 2.295687 6.139026 3.359589 2.079093 45 H 3.531351 3.836742 6.740423 2.705685 2.048229 46 H 4.207425 4.672378 5.544390 2.582670 5.136411 47 H 3.481121 4.401132 6.593592 3.918721 5.940849 48 H 4.619305 3.528032 4.881547 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481076 6.442484 0.000000 9 N 9.225323 11.340947 7.628540 0.000000 10 C 1.319571 1.359510 5.769022 10.034284 0.000000 11 C 2.201634 1.320710 5.661409 11.375720 2.088905 12 C 2.435627 3.602626 3.348297 10.005556 3.475080 13 C 3.281254 4.363716 2.969709 10.016208 4.256173 14 C 4.615486 5.856806 2.477409 10.048807 5.712248 15 C 5.708839 6.853225 3.164374 10.350667 6.722715 16 C 4.748348 6.427496 1.301726 8.885641 6.007473 17 C 6.098379 8.074287 2.308077 7.753211 7.415462 18 C 5.303474 7.402556 1.381215 6.860018 6.611384 19 C 8.298998 10.466049 6.487999 1.157935 9.189747 20 C 5.692440 7.917685 2.466479 5.385868 6.926894 21 C 6.610031 8.854442 3.731795 4.830899 7.808937 22 C 7.331618 9.585855 4.877076 3.508269 8.429518 23 C 7.242174 9.464718 5.082446 2.596090 8.247750 24 C 6.414562 8.593434 4.250724 3.508515 7.415207 25 C 5.583758 7.777395 2.869305 4.832063 6.710129 26 C 3.967584 4.256077 4.434070 11.371722 4.565319 27 C 4.310265 4.309770 5.216404 11.584444 4.639174 28 C 5.374054 4.838999 6.564866 12.913084 5.452569 29 C 6.066461 5.297370 7.223492 13.976973 6.131341 30 C 5.828438 5.249863 6.683814 13.809036 6.074941 31 C 4.846290 4.746972 5.348140 12.568736 5.339812 32 H 2.099642 2.152052 6.401886 9.771638 1.080743 33 H 3.229944 2.150831 6.134025 12.303699 3.150048 34 H 3.215915 4.977425 1.977852 8.181076 4.339047 35 H 5.108562 6.101117 3.321217 10.943590 6.142777 36 H 6.974739 8.973164 3.350915 7.706359 8.280834 37 H 6.980417 9.174065 4.069005 5.637113 8.203899 38 H 8.165892 10.403389 5.836396 3.487675 9.236092 39 H 6.666026 8.739830 4.893263 3.488172 7.545940 40 H 5.160506 7.247138 2.520730 5.647836 6.257369 41 H 4.110031 4.392322 4.984846 10.808156 4.448937 42 H 7.002935 6.004032 8.298575 14.987222 6.939111 43 H 6.625229 5.927510 7.431459 14.701560 6.848192 44 H 3.264340 3.970945 4.034994 10.905917 4.128838 45 H 2.521810 4.196690 2.733849 9.136869 3.756417 46 H 5.583598 6.871999 2.968311 9.612875 6.585095 47 H 6.623976 7.853690 3.464489 10.531323 7.699995 48 H 6.029571 6.830820 4.169380 11.308689 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754951 2.547337 1.559958 0.000000 15 C 5.827345 3.914034 2.551062 1.534591 0.000000 16 C 5.435137 2.956868 2.518775 1.506668 2.483359 17 C 7.216328 4.762558 4.810559 3.914175 4.677908 18 C 6.681232 4.355773 4.268530 3.669722 4.344235 19 C 10.415499 8.933361 8.936732 8.922449 9.254771 20 C 7.408749 5.334217 5.287057 4.936520 5.475382 21 C 8.397911 6.367212 6.524136 6.143336 6.765163 22 C 9.284934 7.447092 7.593980 7.342801 7.879499 23 C 9.286144 7.636801 7.628243 7.536891 7.918280 24 C 8.403492 6.804576 6.607658 6.599922 6.859349 25 C 7.418936 5.607431 5.350680 5.237016 5.548711 26 C 3.205145 2.506589 1.523980 2.531174 3.006434 27 C 3.593376 3.568860 2.536984 3.623740 3.675336 28 C 4.221546 4.698873 3.806982 4.768855 4.683669 29 C 4.521240 5.054501 4.348131 5.121319 5.137273 30 C 4.213676 4.367950 3.843130 4.414486 4.679718 31 C 3.557999 3.090515 2.553822 3.112267 3.643414 32 H 3.132516 4.460998 5.181548 6.618921 7.568537 33 H 1.081515 2.856766 3.538040 4.810388 5.840139 34 H 4.350120 2.645667 1.931017 2.509191 3.071341 35 H 4.876534 2.762279 2.165304 1.092975 2.159884 36 H 8.138761 5.719092 5.868508 4.950108 5.679098 37 H 8.633227 6.514485 6.807196 6.304197 7.042454 38 H 10.123828 8.306796 8.554085 8.274229 8.860565 39 H 8.658489 7.269048 6.956804 7.080157 7.202015 40 H 6.865614 5.126967 4.638763 4.612705 4.771580 41 H 3.907226 3.820868 2.739720 3.875052 3.818984 42 H 5.344878 6.099527 5.431069 6.173098 6.106333 43 H 4.866552 5.044454 4.688200 5.085143 5.396906 44 H 2.735788 1.091203 2.188983 2.810386 4.234231 45 H 3.311973 1.091439 2.178579 2.765559 4.189095 46 H 6.001803 4.198311 2.769944 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788119 4.239772 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539928 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236301 5.758707 10.319308 6.777348 27 C 4.886684 7.252465 6.585221 10.595945 7.417490 28 C 6.136734 8.537700 7.935275 11.943183 8.798841 29 C 6.574813 8.974355 8.560527 12.967552 9.573613 30 C 5.854532 8.179453 7.946961 12.750073 9.092423 31 C 4.506645 6.814091 6.585691 11.490382 7.752085 32 H 6.803345 8.041414 7.146014 9.020385 7.254925 33 H 5.688018 7.593437 7.199364 11.312032 8.078412 34 H 2.488812 4.244436 3.228607 7.126989 3.829414 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818127 2.734845 2.724671 4.588557 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185300 5.879643 4.636446 2.673582 3.405819 40 H 3.776323 4.027463 2.685804 4.597540 2.150717 41 H 4.924846 7.180329 6.336994 9.863346 6.983871 42 H 7.639944 10.041097 9.638632 13.992608 10.647015 43 H 6.488371 8.720217 8.631106 13.624534 9.850648 44 H 3.342810 5.069552 4.941397 9.816876 6.063093 45 H 2.571803 3.923440 3.505991 8.053153 4.429679 46 H 2.756896 4.791140 4.174002 8.553704 5.068466 47 H 2.695052 4.494726 4.395787 9.426821 5.581144 48 H 3.437681 5.711743 5.399112 10.229153 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038169 9.086520 9.048286 7.955097 6.740167 27 C 8.738884 9.656885 9.422243 8.215518 7.123191 28 C 10.120796 11.042764 10.790437 9.565356 8.493519 29 C 10.854723 11.875770 11.752164 10.585373 9.433396 30 C 10.305492 11.423939 11.461635 10.390994 9.153356 31 C 8.942562 10.082169 10.175556 9.153886 7.886939 32 H 8.055139 8.510791 8.220223 7.432475 6.915414 33 H 9.090228 10.064969 10.129839 9.235367 8.168663 34 H 5.154734 6.041344 5.872641 4.756452 3.573438 35 H 6.798247 8.069779 8.394588 7.545729 6.169667 36 H 2.924829 4.245390 5.261213 5.280072 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129831 8.761524 7.499727 6.508660 42 H 11.934016 12.945459 12.795725 11.609557 10.477813 43 H 11.013558 12.184061 12.307450 11.285928 10.016268 44 H 7.009747 8.170534 8.489869 7.732963 6.498081 45 H 5.365045 6.456353 6.741795 6.029316 4.846832 46 H 6.425253 7.410914 7.280193 6.125142 4.893758 47 H 6.780477 7.934142 8.075839 7.110704 5.798455 48 H 7.825595 8.926426 8.915803 7.805238 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532932 5.462886 6.244184 7.014369 7.069416 33 H 3.045287 3.540243 3.908265 3.884770 3.429502 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743045 4.022254 4.969793 5.021808 4.066065 36 H 7.287358 8.326457 9.605253 10.008537 9.167164 37 H 8.326607 9.166125 10.530111 11.147960 10.475009 38 H 10.060479 10.675858 12.061977 12.863597 12.365156 39 H 8.191634 8.269812 9.571498 10.685933 10.631845 40 H 5.930638 6.197852 7.548640 8.540444 8.353480 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990766 4.917895 4.969558 4.035294 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347398 3.694107 4.800147 5.516438 5.289829 47 H 4.007580 4.730951 5.656627 5.990081 5.435394 48 H 2.667838 3.178197 3.938671 4.280926 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971780 4.165240 0.000000 34 H 4.434365 4.967827 4.926366 0.000000 35 H 2.796750 7.125197 4.719857 3.514824 0.000000 36 H 7.805886 8.862619 8.517775 5.285142 5.201968 37 H 9.093496 8.520116 9.255211 5.683779 6.805549 38 H 11.009768 9.279407 10.905237 7.065402 8.938876 39 H 9.467420 7.467803 9.521379 5.037075 8.088454 40 H 7.143362 6.521137 7.581808 2.782660 5.628290 41 H 3.371847 5.124620 4.129540 3.185815 4.516371 42 H 3.388286 7.772670 4.646784 6.937083 6.028557 43 H 2.134558 7.862611 3.941960 6.556738 4.534211 44 H 2.799891 5.165123 2.693937 3.631327 2.579782 45 H 4.099205 4.604736 3.798465 2.526326 3.094639 46 H 4.288392 7.320206 6.177641 2.623583 3.062939 47 H 4.441997 8.546112 6.759285 3.893381 2.514762 48 H 3.111579 7.776573 5.647256 3.725142 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304600 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866411 10.171783 7.449302 5.535802 42 H 11.070749 12.231044 13.937632 11.671102 9.565533 43 H 9.656047 11.097379 13.092068 11.581026 9.260687 44 H 5.955547 7.009271 8.973157 8.261349 6.070368 45 H 4.829133 5.474936 7.277814 6.601030 4.538358 46 H 5.804348 6.860889 8.438111 6.353274 4.009170 47 H 5.388513 6.968755 8.867399 7.527476 5.133038 48 H 6.710709 8.105400 9.918122 8.070726 5.680607 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966878 4.506965 0.000000 45 H 4.552393 7.169271 6.066826 1.778052 0.000000 46 H 3.522597 6.479425 6.126625 4.755403 4.377774 47 H 4.895924 6.910541 6.020037 4.915167 4.848635 48 H 3.518316 5.183454 4.621825 4.442184 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902228880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000021 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000006 -0.000021 0.000025 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 -0.000002838 -0.000001216 2 9 -0.000000927 -0.000001364 -0.000000245 3 9 0.000001092 0.000002824 0.000000848 4 8 0.000000463 0.000000838 0.000000288 5 7 -0.000001568 0.000000871 0.000000937 6 7 -0.000002306 0.000001354 0.000000978 7 7 -0.000002748 0.000002348 0.000001633 8 7 0.000000584 -0.000001033 -0.000000191 9 7 0.000001366 0.000001217 0.000000249 10 6 -0.000002681 0.000002085 0.000001752 11 6 -0.000002726 0.000001029 0.000001157 12 6 -0.000001549 -0.000000167 0.000000331 13 6 0.000000054 0.000000039 -0.000000054 14 6 0.000000422 -0.000001136 -0.000000740 15 6 0.000001953 -0.000000863 -0.000000878 16 6 0.000000514 -0.000001452 -0.000000698 17 6 0.000000302 -0.000002718 -0.000001169 18 6 0.000000627 -0.000001440 -0.000000949 19 6 0.000001199 0.000000734 0.000000009 20 6 0.000000570 -0.000000910 -0.000000583 21 6 0.000000215 -0.000001273 -0.000000755 22 6 0.000000295 -0.000000790 -0.000000305 23 6 0.000000881 0.000000268 -0.000000203 24 6 0.000001471 0.000000652 -0.000000267 25 6 0.000001004 0.000000135 -0.000000278 26 6 -0.000000148 0.000000457 0.000000229 27 6 0.000000461 0.000001506 0.000000398 28 6 0.000000500 0.000001815 0.000000684 29 6 0.000000004 0.000001171 0.000000493 30 6 -0.000000429 0.000000126 0.000000090 31 6 -0.000000406 -0.000000352 0.000000114 32 1 -0.000002762 0.000002926 0.000001974 33 1 -0.000002585 0.000000781 0.000001043 34 1 0.000000423 0.000000513 0.000000087 35 1 0.000000063 -0.000001790 -0.000000782 36 1 0.000000002 -0.000003269 -0.000001355 37 1 -0.000000207 -0.000002211 -0.000000829 38 1 0.000000085 -0.000001203 -0.000000512 39 1 0.000001825 0.000001502 0.000000126 40 1 0.000001512 0.000000502 -0.000000122 41 1 0.000000849 0.000001991 0.000000566 42 1 0.000000102 0.000001485 0.000000559 43 1 -0.000000804 -0.000000466 0.000000026 44 1 -0.000001835 -0.000000954 0.000000226 45 1 -0.000001433 -0.000000523 0.000000110 46 1 0.000002226 -0.000000208 -0.000000714 47 1 0.000002262 -0.000001613 -0.000001284 48 1 0.000001909 -0.000000596 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000094 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= -1.27D-10 DEPred=-6.02D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.27128306D-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: 0.45479 0.54521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 0.00000 -0.00000 0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 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0.00000 -0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 -0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 -0.00000 0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 0.00000 2.12370 A80 2.08063 0.00000 -0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 -0.00000 0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D2 3.12094 0.00000 0.00000 -0.00000 0.00000 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 -0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00001 -0.00000 0.00001 1.23793 D6 -0.88182 0.00000 0.00001 -0.00000 0.00001 -0.88181 D7 -2.98004 0.00000 0.00001 -0.00000 0.00001 -2.98003 D8 0.00619 0.00000 0.00000 -0.00000 0.00000 0.00619 D9 3.08478 0.00000 -0.00001 0.00000 -0.00000 3.08478 D10 -0.00741 -0.00000 -0.00000 0.00000 -0.00000 -0.00741 D11 -3.14024 -0.00000 0.00000 -0.00000 0.00000 -3.14024 D12 -3.07927 -0.00000 0.00001 -0.00000 0.00000 -3.07927 D13 0.07109 -0.00000 0.00001 -0.00001 0.00001 0.07109 D14 -1.57163 0.00000 0.00002 -0.00001 0.00001 -1.57162 D15 2.57337 -0.00000 0.00002 -0.00001 0.00001 2.57338 D16 0.52076 0.00000 0.00002 -0.00001 0.00001 0.52077 D17 1.49335 0.00000 0.00001 -0.00000 0.00000 1.49335 D18 -0.64483 -0.00000 0.00001 -0.00000 0.00000 -0.64483 D19 -2.69744 0.00000 0.00001 -0.00001 0.00000 -2.69744 D20 -0.00318 -0.00000 -0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 0.00000 0.00000 -0.00000 0.00000 0.00502 D25 3.13741 -0.00000 -0.00000 0.00000 -0.00000 3.13741 D26 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12764 -0.00000 -0.00000 0.00000 -0.00000 -3.12764 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D30 0.94850 0.00000 0.00001 -0.00001 0.00001 0.94850 D31 3.07546 -0.00000 0.00001 -0.00001 0.00001 3.07547 D32 -1.09210 -0.00000 0.00001 -0.00001 0.00000 -1.09210 D33 3.06904 0.00000 0.00001 -0.00001 0.00001 3.06905 D34 -1.08718 0.00000 0.00001 -0.00001 0.00001 -1.08717 D35 1.02845 0.00000 0.00001 -0.00001 0.00001 1.02845 D36 -1.10900 0.00000 0.00001 -0.00000 0.00001 -1.10899 D37 1.01796 -0.00000 0.00001 -0.00001 0.00001 1.01797 D38 3.13359 -0.00000 0.00001 -0.00001 0.00000 3.13359 D39 -1.01008 -0.00000 0.00000 0.00000 0.00000 -1.01008 D40 1.11298 0.00000 0.00000 0.00000 0.00000 1.11298 D41 -3.10543 -0.00000 0.00000 0.00000 0.00000 -3.10542 D42 -3.12566 -0.00000 0.00000 0.00000 0.00000 -3.12566 D43 -1.00260 0.00000 0.00000 0.00000 0.00000 -1.00260 D44 1.06218 -0.00000 0.00000 0.00000 0.00000 1.06218 D45 1.05311 0.00000 0.00000 0.00000 0.00000 1.05311 D46 -3.10702 0.00000 0.00000 0.00000 0.00000 -3.10701 D47 -1.04224 0.00000 0.00000 0.00000 0.00000 -1.04223 D48 -0.02073 -0.00000 0.00000 0.00000 0.00001 -0.02073 D49 -3.13078 -0.00000 0.00000 0.00000 0.00000 -3.13077 D50 2.04823 0.00000 0.00000 0.00000 0.00001 2.04824 D51 -1.06182 0.00000 0.00000 0.00000 0.00000 -1.06181 D52 -2.12290 -0.00000 0.00000 0.00000 0.00001 -2.12289 D53 1.05024 -0.00000 0.00000 0.00000 0.00000 1.05025 D54 1.01287 -0.00000 -0.00000 0.00000 -0.00000 1.01286 D55 3.10672 -0.00000 -0.00000 0.00000 -0.00000 3.10671 D56 -1.08303 -0.00000 -0.00000 -0.00000 -0.00000 -1.08303 D57 -1.11984 0.00000 -0.00000 0.00000 -0.00000 -1.11985 D58 0.97400 0.00000 -0.00000 0.00000 -0.00000 0.97400 D59 3.06745 0.00000 -0.00000 -0.00000 -0.00000 3.06745 D60 3.09463 -0.00000 -0.00000 0.00000 -0.00000 3.09463 D61 -1.09471 -0.00000 -0.00000 0.00000 -0.00000 -1.09471 D62 0.99874 -0.00000 -0.00000 -0.00000 -0.00000 0.99873 D63 2.35101 -0.00000 -0.00002 0.00001 -0.00002 2.35099 D64 -0.81297 -0.00000 -0.00002 0.00001 -0.00001 -0.81298 D65 -1.79301 -0.00000 -0.00002 0.00001 -0.00002 -1.79303 D66 1.32620 -0.00000 -0.00002 0.00000 -0.00001 1.32618 D67 0.28800 -0.00000 -0.00002 0.00001 -0.00002 0.28798 D68 -2.87597 -0.00000 -0.00002 0.00000 -0.00001 -2.87599 D69 -0.01256 0.00000 -0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D71 3.10505 -0.00000 -0.00000 -0.00000 -0.00000 3.10505 D72 -0.02255 -0.00000 -0.00000 -0.00000 -0.00000 -0.02256 D73 2.86170 -0.00000 -0.00003 -0.00002 -0.00005 2.86165 D74 -0.28104 -0.00000 -0.00003 -0.00001 -0.00005 -0.28109 D75 -0.29454 -0.00000 -0.00003 -0.00001 -0.00005 -0.29459 D76 2.84590 -0.00000 -0.00003 -0.00001 -0.00005 2.84586 D77 3.12913 0.00000 -0.00000 0.00000 0.00000 3.12913 D78 -0.03075 -0.00000 -0.00000 0.00000 -0.00000 -0.03075 D79 -0.01132 0.00000 -0.00000 0.00000 -0.00000 -0.01132 D80 3.11199 -0.00000 -0.00000 -0.00000 -0.00000 3.11199 D81 -3.13256 0.00000 0.00000 -0.00000 -0.00000 -3.13256 D82 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D83 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00790 D84 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D87 -3.11656 0.00000 0.00000 0.00000 0.00000 -3.11656 D88 0.01583 0.00000 0.00000 -0.00000 0.00000 0.01583 D89 3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D90 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D91 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D92 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D93 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D94 0.00308 0.00000 -0.00000 0.00000 0.00000 0.00308 D95 -0.00428 0.00000 -0.00000 0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D97 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 0.00000 3.13785 D100 0.00419 0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 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 0.000033 0.000004 NO Predicted change in Energy=-7.112244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963014 7.947840 6.665233 2 9 0 -2.011082 10.803288 2.889617 3 9 0 2.350940 9.528686 -0.056986 4 8 0 1.107020 8.410707 4.442778 5 7 0 1.133981 11.171135 5.057322 6 7 0 2.182986 10.901979 5.860181 7 7 0 2.700862 12.556664 4.412171 8 7 0 -0.483136 7.355947 6.490738 9 7 0 3.712751 4.224453 12.038970 10 6 0 3.095331 11.756959 5.438394 11 6 0 1.461313 12.153732 4.199008 12 6 0 -0.086784 10.393097 5.138057 13 6 0 -0.044950 9.172883 4.182943 14 6 0 -1.330277 8.308138 4.366302 15 6 0 -1.303719 7.079556 3.447144 16 6 0 -1.463337 7.861022 5.798932 17 6 0 -2.194663 7.256151 8.036032 18 6 0 -0.876017 7.013160 7.769760 19 6 0 2.938078 4.697810 11.320202 20 6 0 0.107444 6.424290 8.696809 21 6 0 -0.143000 6.371736 10.074297 22 6 0 0.779600 5.803424 10.938322 23 6 0 1.975737 5.285379 10.427480 24 6 0 2.242356 5.339946 9.055133 25 6 0 1.310114 5.907348 8.199175 26 6 0 0.061348 9.664372 2.744314 27 6 0 1.175577 9.352829 1.966138 28 6 0 1.266270 9.841965 0.672082 29 6 0 0.287221 10.640515 0.103486 30 6 0 -0.829288 10.957348 0.870822 31 6 0 -0.919821 10.467437 2.162859 32 1 0 4.075947 11.809904 5.889608 33 1 0 0.773171 12.537915 3.458373 34 1 0 0.973111 7.974695 5.303979 35 1 0 -2.195466 8.928500 4.118927 36 1 0 -2.751163 7.051745 8.938624 37 1 0 -1.057079 6.792246 10.479417 38 1 0 0.584387 5.765875 12.003951 39 1 0 3.171303 4.937171 8.667589 40 1 0 1.505728 5.947085 7.133908 41 1 0 1.965759 8.735910 2.374027 42 1 0 0.400663 11.001990 -0.911398 43 1 0 -1.628455 11.578196 0.483457 44 1 0 -0.935178 11.038179 4.903922 45 1 0 -0.171146 10.053145 6.171766 46 1 0 -0.415872 6.478991 3.655735 47 1 0 -2.191657 6.465489 3.611389 48 1 0 -1.283253 7.386180 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828565 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660335 4.226029 4.800531 0.000000 5 N 5.455307 3.837405 5.507702 2.828136 0.000000 6 N 5.988018 5.140447 6.076760 3.061564 1.348124 7 N 7.641795 5.253087 5.409664 4.441872 2.188842 8 N 2.555500 5.214102 7.458249 2.799153 4.384679 9 N 9.343795 12.639384 13.277861 9.056307 10.180858 10 C 7.260720 5.786296 5.976498 4.017715 2.082139 11 C 6.583803 3.949143 5.078956 3.767650 1.345119 12 C 4.072375 2.987753 5.803291 2.416289 1.449872 13 C 4.022138 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978232 5.882735 2.440653 3.840160 15 C 3.723342 3.831107 5.624384 2.928295 5.027531 16 C 1.734084 4.173856 7.184816 2.957709 4.272340 17 C 1.716941 6.253117 9.556353 5.014538 5.939671 18 C 2.539520 6.282455 8.831709 4.117570 5.355947 19 C 8.188670 11.525876 12.374268 8.027287 9.185988 20 C 3.984497 7.575438 9.555076 4.800185 6.068952 21 C 4.696626 8.645694 10.900870 6.118329 7.059387 22 C 6.071653 9.877662 11.715097 7.006941 7.970199 23 C 6.755328 10.156842 11.316822 6.807276 8.011821 24 C 6.293536 9.271107 10.029359 5.656180 7.156379 25 C 4.977570 7.949338 9.075329 4.518691 6.132676 26 C 5.240883 2.369222 3.620487 2.355820 2.961568 27 C 6.417431 3.620973 2.346366 2.650668 3.586556 28 C 7.575778 4.072179 1.343947 4.036336 4.584160 29 C 7.801990 3.615414 2.349650 4.947077 5.053617 30 C 6.869143 2.344334 3.607736 4.795158 4.628921 31 C 5.549268 1.353449 4.062862 3.679165 3.618177 32 H 8.066232 6.860405 6.598605 4.739450 3.123443 33 H 6.731405 3.329337 4.889025 4.256096 2.134223 34 H 4.164951 4.768176 5.749196 0.974528 3.209977 35 H 2.834519 2.249452 6.202281 3.358483 4.122525 36 H 2.452789 7.156276 10.634270 6.078238 6.865000 37 H 4.417690 8.637340 11.406949 6.613905 7.305787 38 H 6.771036 10.732338 12.757181 8.027429 8.818988 39 H 7.120632 9.728999 9.893090 5.846002 7.486456 40 H 4.918569 7.346065 8.077822 3.670228 5.633924 41 H 6.582424 4.511668 2.585862 2.263387 3.717828 42 H 8.834449 4.505964 2.589252 5.990066 6.015977 43 H 7.292112 2.556656 4.508675 5.761253 5.358823 44 H 4.094451 2.295685 6.139035 3.359589 2.079093 45 H 3.531337 3.836742 6.740425 2.705681 2.048229 46 H 4.207437 4.672385 5.544383 2.582665 5.136409 47 H 3.481137 4.401143 6.593583 3.918718 5.940849 48 H 4.619314 3.528044 4.881538 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481089 6.442495 0.000000 9 N 9.225345 11.340976 7.628539 0.000000 10 C 1.319571 1.359510 5.769035 10.034314 0.000000 11 C 2.201634 1.320710 5.661418 11.375740 2.088905 12 C 2.435627 3.602625 3.348301 10.005560 3.475080 13 C 3.281250 4.363714 2.969711 10.016209 4.256169 14 C 4.615485 5.856805 2.477408 10.048804 5.712246 15 C 5.708833 6.853222 3.164366 10.350655 6.722709 16 C 4.748352 6.427497 1.301726 8.885640 6.007476 17 C 6.098377 8.074279 2.308077 7.753209 7.415459 18 C 5.303481 7.402561 1.381215 6.860018 6.611392 19 C 8.299019 10.466076 6.487998 1.157935 9.189775 20 C 5.692454 7.917698 2.466478 5.385867 6.926910 21 C 6.609999 8.854409 3.731790 4.830899 7.808906 22 C 7.331595 9.585831 4.877072 3.508269 8.429495 23 C 7.242194 9.464742 5.082445 2.596090 8.247776 24 C 6.414629 8.593506 4.250727 3.508515 7.415283 25 C 5.583829 7.777466 2.869310 4.832063 6.710205 26 C 3.967575 4.256071 4.434071 11.371724 4.565309 27 C 4.310257 4.309772 5.216405 11.584449 4.639166 28 C 5.374046 4.838999 6.564866 12.913089 5.452559 29 C 6.066450 5.297363 7.223492 13.976977 6.131327 30 C 5.828427 5.249850 6.683814 13.809038 6.074926 31 C 4.846279 4.746959 5.348140 12.568737 5.339798 32 H 2.099642 2.152053 6.401901 9.771675 1.080743 33 H 3.229944 2.150831 6.134031 12.303716 3.150048 34 H 3.215922 4.977438 1.977853 8.181078 4.339056 35 H 5.108564 6.101115 3.321218 10.943591 6.142777 36 H 6.974736 8.973154 3.350915 7.706355 8.280829 37 H 6.980349 9.173991 4.068996 5.637114 8.203828 38 H 8.165843 10.403336 5.836390 3.487675 9.236041 39 H 6.666127 8.739941 4.893269 3.488172 7.546057 40 H 5.160623 7.247256 2.520741 5.647836 6.257494 41 H 4.110026 4.392331 4.984847 10.808162 4.448935 42 H 7.002924 6.004024 8.298575 14.987227 6.939097 43 H 6.625217 5.927493 7.431458 14.701561 6.848176 44 H 3.264342 3.970945 4.034993 10.905918 4.128839 45 H 2.521813 4.196691 2.733854 9.136870 3.756420 46 H 5.583589 6.871996 2.968302 9.612861 6.585086 47 H 6.623972 7.853688 3.464478 10.531306 7.699990 48 H 6.029564 6.830817 4.169374 11.308678 6.893027 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339843 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956866 2.518774 1.506667 2.483359 17 C 7.216316 4.762546 4.810554 3.914175 4.677913 18 C 6.681232 4.355768 4.268528 3.669721 4.344232 19 C 10.415518 8.933364 8.936733 8.922447 9.254761 20 C 7.408757 5.334216 5.287057 4.936519 5.475375 21 C 8.397876 6.367179 6.524116 6.143329 6.765163 22 C 9.284907 7.447066 7.593964 7.342794 7.879498 23 C 9.286160 7.636804 7.628244 7.536889 7.918270 24 C 8.403550 6.804609 6.607678 6.599925 6.859331 25 C 7.418997 5.607469 5.350704 5.237020 5.548693 26 C 3.205145 2.506590 1.523980 2.531173 3.006435 27 C 3.593385 3.568864 2.536984 3.623737 3.675331 28 C 4.221554 4.698876 3.806982 4.768851 4.683665 29 C 4.521241 5.054503 4.348132 5.121316 5.137272 30 C 4.213669 4.367950 3.843130 4.414485 4.679721 31 C 3.557990 3.090515 2.553822 3.112267 3.643419 32 H 3.132517 4.460998 5.181542 6.618919 7.568529 33 H 1.081515 2.856765 3.538045 4.810389 5.840144 34 H 4.350133 2.645672 1.931017 2.509188 3.071330 35 H 4.876533 2.762283 2.165304 1.092975 2.159884 36 H 8.138746 5.719078 5.868502 4.950108 5.679104 37 H 8.633155 6.514424 6.807160 6.304185 7.042460 38 H 10.123776 8.306753 8.554059 8.274221 8.860567 39 H 8.658582 7.269103 6.956837 7.080164 7.201992 40 H 6.865717 5.127039 4.638810 4.612715 4.771552 41 H 3.907242 3.820872 2.739721 3.875049 3.818975 42 H 5.344880 6.099529 5.431069 6.173095 6.106332 43 H 4.866541 5.044454 4.688200 5.085142 5.396912 44 H 2.735787 1.091203 2.188983 2.810384 4.234232 45 H 3.311973 1.091439 2.178579 2.765562 4.189095 46 H 6.001804 4.198309 2.769943 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788121 4.239775 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715931 3.024241 2.501925 3.721202 1.401056 22 C 5.973090 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539930 4.939387 3.765113 2.454976 2.421166 25 C 4.155724 3.758903 2.487245 3.722104 1.400458 26 C 3.861014 6.236297 5.758705 10.319310 6.777348 27 C 4.886682 7.252462 6.585220 10.595948 7.417491 28 C 6.136732 8.537696 7.935273 11.943188 8.798842 29 C 6.574811 8.974350 8.560525 12.967556 9.573613 30 C 5.854530 8.179447 7.946958 12.750075 9.092423 31 C 4.506643 6.814084 6.585688 11.490383 7.752084 32 H 6.803349 8.041415 7.146025 9.020420 7.254945 33 H 5.688015 7.593420 7.199361 11.312047 8.078416 34 H 2.488811 4.244434 3.228606 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209955 6.601544 2.936632 37 H 4.818119 2.734855 2.724670 4.588557 2.160833 38 H 6.861856 5.068374 4.649395 2.673600 3.405609 39 H 6.185304 5.879636 4.636445 2.673582 3.405819 40 H 3.776329 4.027453 2.685802 4.597540 2.150716 41 H 4.924845 7.180328 6.336994 9.863351 6.983873 42 H 7.639941 10.041092 9.638629 13.992612 10.647016 43 H 6.488368 8.720210 8.631102 13.624536 9.850647 44 H 3.342802 5.069532 4.941387 9.816876 6.063087 45 H 2.571802 3.923428 3.505986 8.053153 4.429677 46 H 2.756897 4.791146 4.173999 8.553691 5.068459 47 H 2.695052 4.494733 4.395782 9.426806 5.581134 48 H 3.437681 5.711747 5.399109 10.229143 6.520894 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038150 9.086505 9.048288 7.955117 6.740189 27 C 8.738867 9.656871 9.422246 8.215540 7.123215 28 C 10.120779 11.042751 10.790441 9.565378 8.493542 29 C 10.854705 11.875755 11.752167 10.585394 9.433417 30 C 10.305473 11.423923 11.461637 10.391013 9.153376 31 C 8.942542 10.082153 10.175556 9.153904 7.886959 32 H 8.055111 8.510771 8.220255 7.432561 6.915497 33 H 9.090191 10.064941 10.129851 9.235420 8.168716 34 H 5.154717 6.041331 5.872643 4.756473 3.573465 35 H 6.798241 8.069775 8.394588 7.545734 6.169674 36 H 2.924838 4.245395 5.261209 5.280062 4.283737 37 H 1.084662 2.135826 3.386933 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326484 9.129819 8.761528 7.499750 6.508685 42 H 11.933998 12.945445 12.795728 11.609578 10.477834 43 H 11.013538 12.184044 12.307451 11.285945 10.016287 44 H 7.009709 8.170503 8.489867 7.732990 6.498112 45 H 5.365008 6.456322 6.741795 6.029348 4.846870 46 H 6.425255 7.410912 7.280181 6.125120 4.893735 47 H 6.780484 7.934144 8.075824 7.110672 5.798422 48 H 7.825595 8.926423 8.915794 7.805223 6.523410 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532919 5.462873 6.244169 7.014351 7.069398 33 H 3.045295 3.540264 3.908288 3.884783 3.429502 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743042 4.022249 4.969787 5.021802 4.066061 36 H 7.287353 8.326454 9.605249 10.008532 9.167157 37 H 8.326572 9.166093 10.530078 11.147926 10.474973 38 H 10.060454 10.675834 12.061954 12.863572 12.365129 39 H 8.191669 8.269849 9.571535 10.685969 10.631878 40 H 5.930682 6.197897 7.548683 8.540484 8.353519 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990773 4.917903 4.969565 4.035299 45 H 3.457257 4.471176 5.688347 6.113847 5.417632 46 H 3.347398 3.694102 4.800144 5.516439 5.289833 47 H 4.007580 4.730946 5.656622 5.990080 5.435398 48 H 2.667840 3.178191 3.938666 4.280926 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375623 0.000000 33 H 2.971777 4.165241 0.000000 34 H 4.434365 4.967835 4.926380 0.000000 35 H 2.796748 7.125197 4.719854 3.514823 0.000000 36 H 7.805880 8.862618 8.517754 5.285139 5.201969 37 H 9.093459 8.520046 9.255138 5.683750 6.805537 38 H 11.009742 9.279357 10.905185 7.065381 8.938869 39 H 9.467452 7.467933 9.521464 5.037109 8.088463 40 H 7.143402 6.521269 7.581901 2.782717 5.628301 41 H 3.371846 5.124612 4.129566 3.185815 4.516366 42 H 3.388286 7.772652 4.646797 6.937083 6.028550 43 H 2.134558 7.862592 3.941953 6.556737 4.534208 44 H 2.799894 5.165125 2.693933 3.631329 2.579784 45 H 4.099206 4.604738 3.798463 2.526328 3.094648 46 H 4.288396 7.320195 6.177648 2.623569 3.062939 47 H 4.442003 8.546105 6.759288 3.893369 2.514763 48 H 3.111587 7.776562 5.647264 3.725133 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304626 0.000000 38 H 4.709095 2.464153 0.000000 39 H 6.294480 4.960165 4.302348 0.000000 40 H 4.753777 4.298221 4.959741 2.479162 0.000000 41 H 8.257100 8.866382 10.171761 7.449341 5.535850 42 H 11.070744 12.231010 13.937607 11.671138 9.565572 43 H 9.656039 11.097342 13.092040 11.581058 9.260724 44 H 5.955525 7.009205 8.973109 8.261397 6.070428 45 H 4.829119 5.474869 7.277767 6.601082 4.538430 46 H 5.804356 6.860897 8.438113 6.353244 4.009134 47 H 5.388523 6.968776 8.867411 7.527434 5.132985 48 H 6.710715 8.105402 9.918122 8.070707 5.680586 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966885 4.506968 0.000000 45 H 4.552394 7.169273 6.066827 1.778052 0.000000 46 H 3.522587 6.479425 6.126630 4.755401 4.377771 47 H 4.895915 6.910540 6.020044 4.915167 4.848636 48 H 3.518305 5.183453 4.621834 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902162706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 -0.000002943 -0.000001232 2 9 -0.000000909 -0.000001349 -0.000000287 3 9 0.000001121 0.000002849 0.000000820 4 8 0.000000484 0.000000751 0.000000177 5 7 -0.000001600 0.000000780 0.000000722 6 7 -0.000002154 0.000001284 0.000001211 7 7 -0.000002809 0.000002124 0.000001652 8 7 0.000000562 -0.000000842 -0.000000562 9 7 0.000001283 0.000001268 0.000000154 10 6 -0.000002798 0.000002339 0.000001611 11 6 -0.000002469 0.000001283 0.000001259 12 6 -0.000001745 -0.000000434 0.000000386 13 6 -0.000000093 0.000000234 -0.000000135 14 6 0.000000404 -0.000001252 -0.000000594 15 6 0.000001909 -0.000000777 -0.000000830 16 6 0.000000395 -0.000001477 -0.000000911 17 6 0.000000116 -0.000002587 -0.000001154 18 6 0.000000409 -0.000001576 -0.000000499 19 6 0.000001144 0.000000765 0.000000013 20 6 0.000000721 -0.000000921 -0.000000610 21 6 0.000000187 -0.000001431 -0.000000649 22 6 0.000000445 -0.000000916 -0.000000458 23 6 0.000000931 0.000000246 -0.000000272 24 6 0.000001471 0.000000682 0.000000115 25 6 0.000001070 0.000000270 -0.000000254 26 6 -0.000000110 0.000000398 0.000000219 27 6 0.000000512 0.000001494 0.000000387 28 6 0.000000436 0.000001781 0.000000819 29 6 0.000000065 0.000001180 0.000000384 30 6 -0.000000432 0.000000105 0.000000134 31 6 -0.000000511 -0.000000345 0.000000197 32 1 -0.000002823 0.000002933 0.000001942 33 1 -0.000002554 0.000000732 0.000001013 34 1 0.000000510 0.000000590 0.000000142 35 1 0.000000131 -0.000001736 -0.000000749 36 1 0.000000052 -0.000003258 -0.000001376 37 1 -0.000000272 -0.000002288 -0.000000860 38 1 0.000000056 -0.000001296 -0.000000546 39 1 0.000001818 0.000001599 0.000000137 40 1 0.000001536 0.000000584 -0.000000203 41 1 0.000000865 0.000002008 0.000000570 42 1 0.000000096 0.000001486 0.000000577 43 1 -0.000000805 -0.000000465 0.000000020 44 1 -0.000001823 -0.000000884 0.000000149 45 1 -0.000001391 -0.000000527 0.000000180 46 1 0.000002223 -0.000000225 -0.000000718 47 1 0.000002242 -0.000001623 -0.000001309 48 1 0.000001924 -0.000000612 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000059 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= 5.28D-11 DEPred=-7.11D-11 R=-7.42D-01 Trust test=-7.42D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.76070522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427236D-03 Quartic linear search produced a step of -0.81651. Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 -0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 -0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 0.00000 -0.00000 1.86736 A24 1.91952 0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 0.00000 2.08634 A55 2.10272 0.00000 -0.00000 0.00000 -0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 -0.00000 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-0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000032 0.000004 NO Predicted change in Energy=-1.242942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947836 6.665234 2 9 0 -2.011089 10.803286 2.889614 3 9 0 2.350936 9.528690 -0.056990 4 8 0 1.107009 8.410695 4.442769 5 7 0 1.133993 11.171114 5.057325 6 7 0 2.182981 10.901956 5.860204 7 7 0 2.700898 12.556623 4.412189 8 7 0 -0.483141 7.355950 6.490737 9 7 0 3.712768 4.224483 12.038969 10 6 0 3.095342 11.756923 5.438426 11 6 0 1.461348 12.153701 4.199009 12 6 0 -0.086783 10.393091 5.138052 13 6 0 -0.044957 9.172877 4.182937 14 6 0 -1.330289 8.308140 4.366300 15 6 0 -1.303744 7.079560 3.447139 16 6 0 -1.463343 7.861021 5.798931 17 6 0 -2.194665 7.256154 8.036034 18 6 0 -0.876019 7.013165 7.769760 19 6 0 2.938092 4.697836 11.320201 20 6 0 0.107447 6.424300 8.696808 21 6 0 -0.143017 6.371701 10.074291 22 6 0 0.779586 5.803395 10.938316 23 6 0 1.975747 5.285399 10.427479 24 6 0 2.242385 5.340009 9.055137 25 6 0 1.310140 5.907407 8.199180 26 6 0 0.061340 9.664367 2.744308 27 6 0 1.175570 9.352826 1.966132 28 6 0 1.266265 9.841967 0.672078 29 6 0 0.287216 10.640519 0.103484 30 6 0 -0.829293 10.957351 0.870820 31 6 0 -0.919827 10.467435 2.162855 32 1 0 4.075951 11.809862 5.889655 33 1 0 0.773224 12.537883 3.458358 34 1 0 0.973105 7.974691 5.303975 35 1 0 -2.195475 8.928508 4.118933 36 1 0 -2.751163 7.051752 8.938627 37 1 0 -1.057116 6.792171 10.479408 38 1 0 0.584357 5.765813 12.003941 39 1 0 3.171350 4.937272 8.667597 40 1 0 1.505769 5.947177 7.133917 41 1 0 1.965752 8.735906 2.374021 42 1 0 0.400660 11.001997 -0.911398 43 1 0 -1.628459 11.578200 0.483456 44 1 0 -0.935168 11.038184 4.903911 45 1 0 -0.171155 10.053141 6.171760 46 1 0 -0.415903 6.478985 3.655728 47 1 0 -2.191689 6.465503 3.611382 48 1 0 -1.283276 7.386187 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828568 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660335 4.226028 4.800530 0.000000 5 N 5.455309 3.837422 5.507696 2.828130 0.000000 6 N 5.988006 5.140463 6.076779 3.061571 1.348124 7 N 7.641799 5.253118 5.409658 4.441861 2.188842 8 N 2.555500 5.214100 7.458251 2.799149 4.384663 9 N 9.343796 12.639378 13.277854 9.056302 10.180821 10 C 7.260712 5.786320 5.976517 4.017715 2.082139 11 C 6.583813 3.949171 5.078934 3.767634 1.345119 12 C 4.072382 2.987756 5.803285 2.416289 1.449872 13 C 4.022140 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978229 5.882742 2.440653 3.840159 15 C 3.723337 3.831097 5.624396 2.928298 5.027531 16 C 1.734084 4.173856 7.184820 2.957707 4.272335 17 C 1.716941 6.253118 9.556356 5.014536 5.939662 18 C 2.539520 6.282454 8.831710 4.117567 5.355931 19 C 8.188671 11.525871 12.374262 8.027282 9.185952 20 C 3.984497 7.575435 9.555075 4.800181 6.068927 21 C 4.696625 8.645706 10.900882 6.118342 7.059396 22 C 6.071652 9.877671 11.715106 7.006950 7.970199 23 C 6.755330 10.156837 11.316818 6.807271 8.011788 24 C 6.293539 9.271090 10.029341 5.656159 7.156313 25 C 4.977573 7.949320 9.075311 4.518665 6.132609 26 C 5.240886 2.369222 3.620487 2.355820 2.961573 27 C 6.417435 3.620973 2.346366 2.650668 3.586554 28 C 7.575783 4.072179 1.343947 4.036336 4.584159 29 C 7.801995 3.615414 2.349650 4.947077 5.053622 30 C 6.869148 2.344334 3.607736 4.795158 4.628931 31 C 5.549272 1.353449 4.062862 3.679165 3.618189 32 H 8.066218 6.860430 6.598637 4.739455 3.123442 33 H 6.731426 3.329368 4.888976 4.256073 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209959 35 H 2.834517 2.249448 6.202290 3.358482 4.122525 36 H 2.452788 7.156276 10.634273 6.078237 6.864990 37 H 4.417687 8.637366 11.406973 6.613931 7.305826 38 H 6.771034 10.732355 12.757197 8.027446 8.819005 39 H 7.120635 9.728971 9.893059 5.845968 7.486366 40 H 4.918575 7.346032 8.077789 3.670178 5.633824 41 H 6.582427 4.511668 2.585862 2.263387 3.717819 42 H 8.834455 4.505964 2.589252 5.990065 6.015981 43 H 7.292117 2.556656 4.508675 5.761253 5.358837 44 H 4.094471 2.295686 6.139021 3.359589 2.079094 45 H 3.531336 3.836738 6.740424 2.705687 2.048229 46 H 4.207428 4.672379 5.544400 2.582673 5.136412 47 H 3.481131 4.401128 6.593596 3.918723 5.940849 48 H 4.619312 3.528032 4.881549 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481064 6.442473 0.000000 9 N 9.225293 11.340909 7.628539 0.000000 10 C 1.319571 1.359510 5.769008 10.034243 0.000000 11 C 2.201634 1.320710 5.661402 11.375692 2.088905 12 C 2.435627 3.602626 3.348296 10.005547 3.475080 13 C 3.281256 4.363715 2.969709 10.016204 4.256174 14 C 4.615484 5.856806 2.477409 10.048807 5.712247 15 C 5.708839 6.853225 3.164375 10.350672 6.722715 16 C 4.748338 6.427490 1.301726 8.885641 6.007464 17 C 6.098351 8.074265 2.308077 7.753211 7.415434 18 C 5.303450 7.402537 1.381215 6.860018 6.611359 19 C 8.298967 10.466013 6.487998 1.157935 9.189707 20 C 5.692413 7.917660 2.466478 5.385868 6.926864 21 C 6.609993 8.854407 3.731795 4.830899 7.808895 22 C 7.331579 9.585815 4.877076 3.508269 8.429472 23 C 7.242144 9.464684 5.082445 2.596090 8.247712 24 C 6.414544 8.593411 4.250724 3.508515 7.415181 25 C 5.583742 7.777376 2.869305 4.832063 6.710108 26 C 3.967593 4.256082 4.434070 11.371718 4.565328 27 C 4.310275 4.309771 5.216405 11.584443 4.639183 28 C 5.374067 4.839004 6.564867 12.913083 5.452582 29 C 6.066473 5.297381 7.223492 13.976971 6.131356 30 C 5.828449 5.249877 6.683814 13.809032 6.074957 31 C 4.846299 4.746984 5.348139 12.568731 5.339824 32 H 2.099642 2.152052 6.401871 9.771588 1.080743 33 H 3.229944 2.150831 6.134020 12.303675 3.150048 34 H 3.215909 4.977414 1.977851 8.181074 4.339037 35 H 5.108561 6.101122 3.321217 10.943589 6.142779 36 H 6.974707 8.973139 3.350915 7.706359 8.280801 37 H 6.980373 9.174025 4.069004 5.637113 8.203851 38 H 8.165847 10.403343 5.836395 3.487675 9.236040 39 H 6.666017 8.739813 4.893263 3.488173 7.545924 40 H 5.160503 7.247131 2.520731 5.647836 6.257362 41 H 4.110040 4.392316 4.984847 10.808156 4.448943 42 H 7.002948 6.004043 8.298576 14.987220 6.939128 43 H 6.625240 5.927527 7.431458 14.701556 6.848208 44 H 3.264339 3.970947 4.034996 10.905911 4.128838 45 H 2.521807 4.196689 2.733847 9.136862 3.756415 46 H 5.583599 6.871998 2.968310 9.612879 6.585095 47 H 6.623976 7.853690 3.464494 10.531334 7.699994 48 H 6.029572 6.830821 4.169380 11.308691 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754952 2.547338 1.559959 0.000000 15 C 5.827345 3.914035 2.551063 1.534591 0.000000 16 C 5.435133 2.956866 2.518774 1.506668 2.483360 17 C 7.216312 4.762546 4.810554 3.914175 4.677914 18 C 6.681217 4.355765 4.268527 3.669722 4.344239 19 C 10.415473 8.933352 8.936728 8.922449 9.254776 20 C 7.408730 5.334208 5.287054 4.936520 5.475386 21 C 8.397884 6.367198 6.524129 6.143335 6.765168 22 C 9.284904 7.447078 7.593973 7.342800 7.879505 23 C 9.286120 7.636792 7.628240 7.536891 7.918284 24 C 8.403476 6.804574 6.607658 6.599923 6.859352 25 C 7.418924 5.607429 5.350681 5.237017 5.548714 26 C 3.205146 2.506589 1.523980 2.531174 3.006435 27 C 3.593370 3.568859 2.536984 3.623742 3.675339 28 C 4.221541 4.698872 3.806982 4.768856 4.683673 29 C 4.521242 5.054500 4.348131 5.121320 5.137276 30 C 4.213684 4.367948 3.843130 4.414487 4.679720 31 C 3.558007 3.090515 2.553822 3.112267 3.643415 32 H 3.132516 4.460998 5.181550 6.618920 7.568537 33 H 1.081515 2.856766 3.538036 4.810390 5.840137 34 H 4.350110 2.645667 1.931017 2.509192 3.071341 35 H 4.876540 2.762279 2.165304 1.092975 2.159884 36 H 8.138742 5.719077 5.868502 4.950108 5.679106 37 H 8.633197 6.514466 6.807186 6.304195 7.042459 38 H 10.123794 8.306779 8.554077 8.274228 8.860571 39 H 8.658478 7.269050 6.956807 7.080159 7.202017 40 H 6.865610 5.126974 4.638769 4.612708 4.771581 41 H 3.907214 3.820867 2.739721 3.875054 3.818988 42 H 5.344880 6.099526 5.431069 6.173099 6.106337 43 H 4.866563 5.044453 4.688200 5.085143 5.396908 44 H 2.735791 1.091203 2.188983 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765557 4.189093 46 H 6.001802 4.198313 2.769947 2.164907 1.091999 47 H 6.785690 4.710340 3.502144 2.169614 1.092012 48 H 5.788118 4.239771 2.812161 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315428 5.195693 4.263943 1.438155 2.789778 24 C 5.539928 4.939392 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487245 3.722104 1.400458 26 C 3.861015 6.236298 5.758705 10.319305 6.777346 27 C 4.886685 7.252463 6.585220 10.595943 7.417489 28 C 6.136735 8.537699 7.935274 11.943182 8.798840 29 C 6.574814 8.974353 8.560526 12.967550 9.573611 30 C 5.854532 8.179449 7.946959 12.750069 9.092421 31 C 4.506644 6.814086 6.585688 11.490378 7.752082 32 H 6.803334 8.041382 7.145985 9.020336 7.254889 33 H 5.688018 7.593427 7.199354 11.312010 8.078398 34 H 2.488811 4.244432 3.228604 7.126986 3.829412 35 H 2.120834 4.259160 4.328746 9.803588 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818126 2.734845 2.724671 4.588557 2.160833 38 H 6.861860 5.068369 4.649395 2.673600 3.405609 39 H 6.185300 5.879643 4.636446 2.673582 3.405819 40 H 3.776324 4.027462 2.685803 4.597540 2.150716 41 H 4.924848 7.180329 6.336994 9.863346 6.983872 42 H 7.639944 10.041095 9.638631 13.992606 10.647014 43 H 6.488370 8.720212 8.631103 13.624530 9.850645 44 H 3.342812 5.069545 4.941394 9.816870 6.063089 45 H 2.571797 3.923423 3.505980 8.053145 4.429670 46 H 2.756896 4.791145 4.174005 8.553708 5.068469 47 H 2.695056 4.494739 4.395796 9.426833 5.581154 48 H 3.437682 5.711750 5.399115 10.229155 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038163 9.086514 9.048283 7.955098 6.740169 27 C 8.738880 9.656880 9.422241 8.215521 7.123195 28 C 10.120792 11.042760 10.790436 9.565360 8.493523 29 C 10.854718 11.875764 11.752162 10.585376 9.433399 30 C 10.305486 11.423932 11.461632 10.390995 9.153358 31 C 8.942555 10.082162 10.175552 9.153886 7.886940 32 H 8.055090 8.510737 8.220177 7.432445 6.915388 33 H 9.090207 10.064946 10.129819 9.235354 8.168652 34 H 5.154728 6.041339 5.872638 4.756453 3.573439 35 H 6.798245 8.069777 8.394587 7.545729 6.169668 36 H 2.924829 4.245390 5.261213 5.280071 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129828 8.761523 7.499731 6.508665 42 H 11.934010 12.945454 12.795723 11.609560 10.477816 43 H 11.013550 12.184053 12.307446 11.285928 10.016269 44 H 7.009736 8.170523 8.489863 7.732963 6.498083 45 H 5.365030 6.456338 6.741787 6.029316 4.846832 46 H 6.425257 7.410918 7.280196 6.125143 4.893759 47 H 6.780490 7.934155 8.075850 7.110711 5.798462 48 H 7.825599 8.926429 8.915805 7.805239 6.523426 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532943 5.462899 6.244202 7.014389 7.069434 33 H 3.045281 3.540227 3.908249 3.884761 3.429503 34 H 3.199721 3.616827 5.002712 5.884062 5.638950 35 H 2.743045 4.022256 4.969794 5.021809 4.066066 36 H 7.287354 8.326455 9.605251 10.008534 9.167159 37 H 8.326598 9.166118 10.530103 11.147951 10.474998 38 H 10.060470 10.675851 12.061970 12.863589 12.365146 39 H 8.191638 8.269818 9.571505 10.685939 10.631849 40 H 5.930644 6.197861 7.548649 8.540452 8.353486 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990762 4.917890 4.969553 4.035290 45 H 3.457257 4.471175 5.688345 6.113844 5.417629 46 H 3.347403 3.694115 4.800156 5.516446 5.289835 47 H 4.007579 4.730953 5.656630 5.990082 5.435393 48 H 2.667838 3.178197 3.938673 4.280929 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971784 4.165241 0.000000 34 H 4.434365 4.967818 4.926355 0.000000 35 H 2.796751 7.125198 4.719864 3.514824 0.000000 36 H 7.805880 8.862580 8.517763 5.285138 5.201966 37 H 9.093485 8.520061 9.255188 5.683772 6.805545 38 H 11.009759 9.279345 10.905209 7.065395 8.938873 39 H 9.467423 7.467782 9.521369 5.037078 8.088456 40 H 7.143368 6.521127 7.581805 2.782667 5.628292 41 H 3.371846 5.124630 4.129520 3.185817 4.516373 42 H 3.388286 7.772692 4.646775 6.937084 6.028558 43 H 2.134558 7.862630 3.941968 6.556738 4.534211 44 H 2.799888 5.165122 2.693941 3.631328 2.579786 45 H 4.099203 4.604733 3.798466 2.526328 3.094635 46 H 4.288396 7.320207 6.177639 2.623585 3.062939 47 H 4.441996 8.546111 6.759284 3.893384 2.514760 48 H 3.111580 7.776575 5.647253 3.725140 2.483778 36 37 38 39 40 36 H 0.000000 37 H 2.304600 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294492 4.960164 4.302348 0.000000 40 H 4.753792 4.298222 4.959740 2.479161 0.000000 41 H 8.257101 8.866406 10.171778 7.449309 5.535811 42 H 11.070747 12.231035 13.937624 11.671108 9.565541 43 H 9.656041 11.097368 13.092058 11.581030 9.260693 44 H 5.955537 7.009257 8.973143 8.261353 6.070375 45 H 4.829113 5.474914 7.277796 6.601035 4.538365 46 H 5.804354 6.860893 8.438116 6.353274 4.009170 47 H 5.388529 6.968770 8.867414 7.527482 5.133041 48 H 6.710717 8.105404 9.918126 8.070726 5.680607 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485104 5.966872 4.506960 0.000000 45 H 4.552395 7.169270 6.066823 1.778052 0.000000 46 H 3.522605 6.479433 6.126630 4.755407 4.377774 47 H 4.895928 6.910543 6.020035 4.915170 4.848633 48 H 3.518315 5.183457 4.621828 4.442186 4.752203 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908487091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000010 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3036 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1362 256. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000002866 -0.000001215 2 9 -0.000000962 -0.000001332 -0.000000287 3 9 0.000001047 0.000002830 0.000000843 4 8 0.000000485 0.000000903 0.000000177 5 7 -0.000001895 0.000000912 0.000000842 6 7 -0.000002056 0.000001300 0.000001163 7 7 -0.000002870 0.000002115 0.000001661 8 7 0.000000586 -0.000000721 -0.000000428 9 7 0.000001263 0.000001287 0.000000138 10 6 -0.000002667 0.000002271 0.000001594 11 6 -0.000002532 0.000001172 0.000001197 12 6 -0.000001547 -0.000000355 0.000000278 13 6 -0.000000107 0.000000031 0.000000001 14 6 0.000000551 -0.000001127 -0.000000603 15 6 0.000001949 -0.000000837 -0.000000805 16 6 0.000000296 -0.000001411 -0.000000843 17 6 0.000000091 -0.000002852 -0.000001230 18 6 0.000000457 -0.000001481 -0.000000572 19 6 0.000001148 0.000000759 0.000000002 20 6 0.000000639 -0.000000965 -0.000000562 21 6 0.000000347 -0.000001238 -0.000000657 22 6 0.000000424 -0.000000928 -0.000000507 23 6 0.000000924 0.000000247 -0.000000196 24 6 0.000001401 0.000000760 0.000000006 25 6 0.000001051 -0.000000006 -0.000000231 26 6 0.000000016 0.000000459 0.000000236 27 6 0.000000474 0.000001410 0.000000417 28 6 0.000000453 0.000001806 0.000000717 29 6 0.000000102 0.000001161 0.000000413 30 6 -0.000000445 0.000000100 0.000000156 31 6 -0.000000487 -0.000000248 0.000000109 32 1 -0.000002798 0.000002919 0.000001960 33 1 -0.000002535 0.000000779 0.000001064 34 1 0.000000429 0.000000487 0.000000094 35 1 0.000000069 -0.000001786 -0.000000824 36 1 0.000000021 -0.000003325 -0.000001403 37 1 -0.000000261 -0.000002246 -0.000000834 38 1 0.000000067 -0.000001266 -0.000000550 39 1 0.000001820 0.000001576 0.000000147 40 1 0.000001540 0.000000573 -0.000000202 41 1 0.000000839 0.000001999 0.000000568 42 1 0.000000098 0.000001473 0.000000575 43 1 -0.000000813 -0.000000461 0.000000028 44 1 -0.000001852 -0.000000931 0.000000164 45 1 -0.000001377 -0.000000495 0.000000192 46 1 0.000002241 -0.000000189 -0.000000734 47 1 0.000002259 -0.000001645 -0.000001278 48 1 0.000001910 -0.000000617 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001240 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 0.000000060 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= -8.64D-12 DEPred=-1.24D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.76059608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 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0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000023 0.000004 NO Predicted change in Energy=-3.044566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947797 6.665218 2 9 0 -2.011081 10.803301 2.889624 3 9 0 2.350924 9.528680 -0.056995 4 8 0 1.107014 8.410701 4.442771 5 7 0 1.133994 11.171121 5.057327 6 7 0 2.182989 10.901961 5.860198 7 7 0 2.700894 12.556632 4.412182 8 7 0 -0.483136 7.355955 6.490739 9 7 0 3.712767 4.224501 12.038982 10 6 0 3.095346 11.756930 5.438415 11 6 0 1.461343 12.153710 4.199011 12 6 0 -0.086779 10.393095 5.138058 13 6 0 -0.044953 9.172883 4.182941 14 6 0 -1.330284 8.308144 4.366301 15 6 0 -1.303735 7.079567 3.447136 16 6 0 -1.463341 7.861018 5.798929 17 6 0 -2.194675 7.256110 8.036017 18 6 0 -0.876022 7.013149 7.769754 19 6 0 2.938090 4.697847 11.320210 20 6 0 0.107444 6.424291 8.696806 21 6 0 -0.143006 6.371731 10.074293 22 6 0 0.779598 5.803431 10.938322 23 6 0 1.975745 5.285404 10.427485 24 6 0 2.242369 5.339976 9.055139 25 6 0 1.310123 5.907367 8.199177 26 6 0 0.061343 9.664375 2.744313 27 6 0 1.175568 9.352827 1.966133 28 6 0 1.266259 9.841964 0.672077 29 6 0 0.287212 10.640522 0.103486 30 6 0 -0.829292 10.957360 0.870827 31 6 0 -0.919823 10.467446 2.162863 32 1 0 4.075958 11.809869 5.889637 33 1 0 0.773212 12.537892 3.458366 34 1 0 0.973108 7.974694 5.303976 35 1 0 -2.195471 8.928511 4.118934 36 1 0 -2.751179 7.051683 8.938601 37 1 0 -1.057093 6.792228 10.479409 38 1 0 0.584380 5.765878 12.003950 39 1 0 3.171323 4.937215 8.667599 40 1 0 1.505742 5.947109 7.133911 41 1 0 1.965747 8.735902 2.374017 42 1 0 0.400653 11.001997 -0.911397 43 1 0 -1.628456 11.578212 0.483465 44 1 0 -0.935166 11.038186 4.903922 45 1 0 -0.171145 10.053142 6.171767 46 1 0 -0.415889 6.478997 3.655718 47 1 0 -2.191675 6.465502 3.611382 48 1 0 -1.283275 7.386197 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660342 4.226029 4.800530 0.000000 5 N 5.455338 3.837412 5.507706 2.828132 0.000000 6 N 5.988040 5.140454 6.076782 3.061568 1.348124 7 N 7.641828 5.253100 5.409670 4.441862 2.188842 8 N 2.555500 5.214099 7.458248 2.799149 4.384663 9 N 9.343795 12.639375 13.277861 9.056304 10.180820 10 C 7.260745 5.786306 5.976520 4.017713 2.082138 11 C 6.583838 3.949155 5.078950 3.767637 1.345119 12 C 4.072407 2.987752 5.803292 2.416289 1.449872 13 C 4.022150 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978233 5.882733 2.440653 3.840159 15 C 3.723322 3.831104 5.624378 2.928296 5.027530 16 C 1.734084 4.173859 7.184814 2.957708 4.272342 17 C 1.716941 6.253129 9.556354 5.014543 5.939692 18 C 2.539520 6.282458 8.831709 4.117572 5.355946 19 C 8.188670 11.525868 12.374268 8.027284 9.185953 20 C 3.984497 7.575437 9.555076 4.800185 6.068938 21 C 4.696626 8.645692 10.900872 6.118332 7.059378 22 C 6.071653 9.877658 11.715099 7.006942 7.970181 23 C 6.755328 10.156836 11.316823 6.807274 8.011791 24 C 6.293536 9.271101 10.029357 5.656175 7.156343 25 C 4.977570 7.949335 9.075327 4.518686 6.132646 26 C 5.240892 2.369222 3.620487 2.355819 2.961570 27 C 6.417435 3.620973 2.346366 2.650668 3.586559 28 C 7.575781 4.072179 1.343947 4.036336 4.584165 29 C 7.801996 3.615414 2.349650 4.947077 5.053624 30 C 6.869153 2.344334 3.607736 4.795158 4.628928 31 C 5.549280 1.353449 4.062862 3.679165 3.618183 32 H 8.066253 6.860416 6.598637 4.739451 3.123442 33 H 6.731445 3.329349 4.888998 4.256077 2.134222 34 H 4.164957 4.768175 5.749197 0.974529 3.209963 35 H 2.834520 2.249453 6.202281 3.358482 4.122526 36 H 2.452789 7.156291 10.634271 6.078245 6.865029 37 H 4.417690 8.637340 11.406953 6.613911 7.305788 38 H 6.771036 10.732333 12.757184 8.027431 8.818973 39 H 7.120631 9.728991 9.893086 5.845994 7.486411 40 H 4.918569 7.346062 8.077817 3.670219 5.633889 41 H 6.582426 4.511669 2.585862 2.263387 3.717830 42 H 8.834454 4.505964 2.589252 5.990065 6.015984 43 H 7.292123 2.556657 4.508675 5.761253 5.358832 44 H 4.094495 2.295683 6.139031 3.359589 2.079093 45 H 3.531370 3.836738 6.740428 2.705685 2.048229 46 H 4.207419 4.672381 5.544372 2.582666 5.136407 47 H 3.481105 4.401142 6.593577 3.918718 5.940849 48 H 4.619296 3.528038 4.881534 3.307604 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481067 6.442475 0.000000 9 N 9.225295 11.340916 7.628539 0.000000 10 C 1.319571 1.359510 5.769012 10.034251 0.000000 11 C 2.201634 1.320710 5.661401 11.375694 2.088905 12 C 2.435627 3.602625 3.348292 10.005541 3.475080 13 C 3.281254 4.363712 2.969707 10.016203 4.256171 14 C 4.615485 5.856804 2.477409 10.048808 5.712246 15 C 5.708837 6.853219 3.164379 10.350677 6.722710 16 C 4.748348 6.427496 1.301726 8.885641 6.007472 17 C 6.098390 8.074299 2.308077 7.753209 7.415473 18 C 5.303472 7.402555 1.381215 6.860018 6.611381 19 C 8.298973 10.466022 6.487998 1.157935 9.189717 20 C 5.692430 7.917676 2.466479 5.385868 6.926883 21 C 6.609980 8.854393 3.731789 4.830899 7.808884 22 C 7.331566 9.585802 4.877071 3.508269 8.429461 23 C 7.242153 9.464696 5.082445 2.596090 8.247726 24 C 6.414581 8.593451 4.250729 3.508515 7.415225 25 C 5.583788 7.777422 2.869312 4.832063 6.710158 26 C 3.967586 4.256074 4.434069 11.371719 4.565320 27 C 4.310274 4.309774 5.216403 11.584447 4.639181 28 C 5.374066 4.839006 6.564865 12.913087 5.452580 29 C 6.066469 5.297377 7.223490 13.976974 6.131349 30 C 5.828441 5.249865 6.683812 13.809033 6.074945 31 C 4.846290 4.746970 5.348138 12.568731 5.339812 32 H 2.099642 2.152052 6.401876 9.771600 1.080743 33 H 3.229944 2.150831 6.134017 12.303676 3.150048 34 H 3.215911 4.977418 1.977851 8.181075 4.339041 35 H 5.108563 6.101118 3.321216 10.943589 6.142778 36 H 6.974756 8.973184 3.350914 7.706355 8.280852 37 H 6.980341 9.173988 4.068993 5.637114 8.203819 38 H 8.165818 10.403312 5.836388 3.487674 9.236011 39 H 6.666071 8.739874 4.893271 3.488172 7.545987 40 H 5.160579 7.247206 2.520745 5.647837 6.257442 41 H 4.110044 4.392327 4.984845 10.808162 4.448947 42 H 7.002944 6.004040 8.298574 14.987224 6.939122 43 H 6.625231 5.927512 7.431457 14.701555 6.848195 44 H 3.264339 3.970947 4.034989 10.905901 4.128838 45 H 2.521808 4.196690 2.733843 9.136851 3.756416 46 H 5.583593 6.871988 2.968320 9.612891 6.585086 47 H 6.623974 7.853685 3.464492 10.531332 7.699990 48 H 6.029572 6.830817 4.169385 11.308702 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827341 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956871 2.518775 1.506668 2.483359 17 C 7.216340 4.762569 4.810563 3.914175 4.677903 18 C 6.681231 4.355773 4.268531 3.669722 4.344236 19 C 10.415477 8.933347 8.936728 8.922450 9.254781 20 C 7.408741 5.334211 5.287056 4.936521 5.475386 21 C 8.397866 6.367177 6.524116 6.143329 6.765171 22 C 9.284887 7.447058 7.593962 7.342795 7.879510 23 C 9.286125 7.636789 7.628240 7.536891 7.918288 24 C 8.403508 6.804591 6.607671 6.599929 6.859353 25 C 7.418962 5.607454 5.350699 5.237024 5.548712 26 C 3.205142 2.506589 1.523979 2.531172 3.006432 27 C 3.593377 3.568864 2.536984 3.623736 3.675326 28 C 4.221550 4.698877 3.806982 4.768850 4.683659 29 C 4.521243 5.054503 4.348131 5.121315 5.137266 30 C 4.213677 4.367950 3.843130 4.414485 4.679716 31 C 3.557996 3.090514 2.553822 3.112267 3.643415 32 H 3.132516 4.460998 5.181546 6.618919 7.568532 33 H 1.081515 2.856765 3.538035 4.810386 5.840133 34 H 4.350114 2.645666 1.931016 2.509191 3.071339 35 H 4.876536 2.762282 2.165304 1.092975 2.159884 36 H 8.138779 5.719107 5.868514 4.950108 5.679090 37 H 8.633158 6.514429 6.807162 6.304183 7.042462 38 H 10.123761 8.306747 8.554058 8.274221 8.860577 39 H 8.658528 7.269079 6.956829 7.080169 7.202018 40 H 6.865676 5.127021 4.638803 4.612721 4.771576 41 H 3.907229 3.820874 2.739721 3.875047 3.818972 42 H 5.344883 6.099530 5.431069 6.173094 6.106325 43 H 4.866553 5.044454 4.688200 5.085142 5.396906 44 H 2.735790 1.091203 2.188984 2.810389 4.234234 45 H 3.311973 1.091438 2.178579 2.765561 4.189096 46 H 6.001794 4.198310 2.769942 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239774 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715931 3.024242 2.501925 3.721203 1.401056 22 C 5.973090 4.402266 3.774164 2.455044 2.421084 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539932 4.939386 3.765113 2.454976 2.421166 25 C 4.155725 3.758901 2.487245 3.722104 1.400458 26 C 3.861014 6.236304 5.758707 10.319306 6.777348 27 C 4.886681 7.252465 6.585221 10.595947 7.417491 28 C 6.136731 8.537699 7.935274 11.943186 8.798842 29 C 6.574811 8.974355 8.560526 12.967553 9.573613 30 C 5.854531 8.179454 7.946960 12.750070 9.092422 31 C 4.506645 6.814093 6.585690 11.490378 7.752083 32 H 6.803344 8.041425 7.146011 9.020351 7.254913 33 H 5.688019 7.593449 7.199363 11.312011 8.078405 34 H 2.488812 4.244439 3.228609 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209955 6.601544 2.936632 37 H 4.818117 2.734858 2.724669 4.588558 2.160832 38 H 6.861855 5.068376 4.649394 2.673600 3.405609 39 H 6.185306 5.879635 4.636446 2.673582 3.405819 40 H 3.776332 4.027451 2.685802 4.597540 2.150716 41 H 4.924843 7.180330 6.336995 9.863352 6.983874 42 H 7.639941 10.041096 9.638631 13.992609 10.647015 43 H 6.488370 8.720219 8.631105 13.624530 9.850646 44 H 3.342813 5.069564 4.941398 9.816861 6.063088 45 H 2.571806 3.923454 3.505991 8.053136 4.429672 46 H 2.756899 4.791138 4.174007 8.553720 5.068476 47 H 2.695050 4.494715 4.395784 9.426830 5.581145 48 H 3.437680 5.711738 5.399113 10.229165 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399072 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038151 9.086504 9.048284 7.955112 6.740186 27 C 8.738869 9.656872 9.422245 8.215537 7.123212 28 C 10.120781 11.042752 10.790440 9.565375 8.493540 29 C 10.854706 11.875755 11.752165 10.585391 9.433415 30 C 10.305473 11.423921 11.461633 10.391008 9.153373 31 C 8.942542 10.082150 10.175552 9.153899 7.886956 32 H 8.055083 8.510729 8.220195 7.432494 6.915443 33 H 9.090187 10.064927 10.129822 9.235382 8.168686 34 H 5.154719 6.041331 5.872641 4.756468 3.573460 35 H 6.798238 8.069771 8.394586 7.545735 6.169675 36 H 2.924841 4.245397 5.261209 5.280061 4.283734 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326487 9.129822 8.761528 7.499748 6.508682 42 H 11.933998 12.945444 12.795726 11.609575 10.477832 43 H 11.013537 12.184041 12.307446 11.285941 10.016285 44 H 7.009712 8.170499 8.489856 7.732976 6.498102 45 H 5.365006 6.456315 6.741780 6.029330 4.846855 46 H 6.425269 7.410931 7.280207 6.125149 4.893762 47 H 6.780490 7.934157 8.075845 7.110699 5.798445 48 H 7.825602 8.926435 8.915813 7.805246 6.523430 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462894 6.244196 7.014379 7.069421 33 H 3.045280 3.540239 3.908264 3.884769 3.429499 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022250 4.969787 5.021804 4.066063 36 H 7.287362 8.326459 9.605253 10.008538 9.167166 37 H 8.326574 9.166096 10.530081 11.147928 10.474974 38 H 10.060453 10.675836 12.061955 12.863572 12.365127 39 H 8.191662 8.269844 9.571531 10.685964 10.631873 40 H 5.930677 6.197892 7.548679 8.540481 8.353516 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166434 1.083592 44 H 2.746689 3.990769 4.917898 4.969560 4.035294 45 H 3.457257 4.471178 5.688348 6.113847 5.417631 46 H 3.347393 3.694094 4.800133 5.516428 5.289825 47 H 4.007579 4.730942 5.656617 5.990076 5.435395 48 H 2.667838 3.178189 3.938661 4.280919 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375639 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434365 4.967821 4.926359 0.000000 35 H 2.796750 7.125197 4.719858 3.514823 0.000000 36 H 7.805891 8.862636 8.517793 5.285146 5.201970 37 H 9.093460 8.520032 9.255146 5.683754 6.805531 38 H 11.009739 9.279319 10.905175 7.065382 8.938864 39 H 9.467446 7.467852 9.521415 5.037101 8.088466 40 H 7.143398 6.521211 7.581864 2.782708 5.628305 41 H 3.371846 5.124631 4.129538 3.185816 4.516366 42 H 3.388286 7.772683 4.646785 6.937084 6.028552 43 H 2.134559 7.862615 3.941958 6.556738 4.534210 44 H 2.799890 5.165123 2.693939 3.631327 2.579787 45 H 4.099204 4.604734 3.798465 2.526326 3.094642 46 H 4.288390 7.320197 6.177631 2.623581 3.062939 47 H 4.442001 8.546106 6.759282 3.893377 2.514764 48 H 3.111581 7.776572 5.647251 3.725144 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304633 0.000000 38 H 4.709099 2.464153 0.000000 39 H 6.294478 4.960164 4.302347 0.000000 40 H 4.753774 4.298221 4.959740 2.479162 0.000000 41 H 8.257103 8.866387 10.171765 7.449336 5.535844 42 H 11.070749 12.231012 13.937607 11.671134 9.565569 43 H 9.656050 11.097342 13.092037 11.581053 9.260722 44 H 5.955564 7.009214 8.973107 8.261378 6.070416 45 H 4.829151 5.474875 7.277761 6.601060 4.538412 46 H 5.804344 6.860905 8.438131 6.353278 4.009165 47 H 5.388498 6.968775 8.867420 7.527466 5.133014 48 H 6.710701 8.105404 9.918132 8.070735 5.680610 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552398 7.169274 6.066825 1.778052 0.000000 46 H 3.522580 6.479414 6.126622 4.755404 4.377775 47 H 4.895911 6.910534 6.020040 4.915171 4.848636 48 H 3.518305 5.183445 4.621826 4.442187 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901369464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000035 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000213 -0.000002918 -0.000001178 2 9 -0.000000908 -0.000001347 -0.000000260 3 9 0.000001093 0.000002890 0.000000868 4 8 0.000000630 0.000000708 0.000000362 5 7 -0.000001864 0.000000706 0.000000766 6 7 -0.000002019 0.000001295 0.000001301 7 7 -0.000002868 0.000002037 0.000001740 8 7 0.000000662 -0.000000895 -0.000000908 9 7 0.000001351 0.000001192 0.000000205 10 6 -0.000002692 0.000002434 0.000001523 11 6 -0.000002358 0.000001343 0.000001176 12 6 -0.000001586 -0.000000465 0.000000295 13 6 -0.000000240 0.000000211 0.000000078 14 6 0.000000453 -0.000001019 -0.000000502 15 6 0.000001777 -0.000000857 -0.000000852 16 6 0.000000302 -0.000001661 -0.000000761 17 6 -0.000000049 -0.000002416 -0.000001061 18 6 0.000000300 -0.000001520 -0.000000679 19 6 0.000000716 0.000001067 -0.000000378 20 6 0.000000649 -0.000000888 -0.000000618 21 6 0.000000106 -0.000001465 -0.000000245 22 6 0.000000585 -0.000001027 -0.000000521 23 6 0.000001164 0.000000102 -0.000000095 24 6 0.000001383 0.000000713 0.000000293 25 6 0.000001529 0.000000097 -0.000000398 26 6 -0.000000133 0.000000371 0.000000077 27 6 0.000000556 0.000001458 0.000000422 28 6 0.000000506 0.000001792 0.000000682 29 6 0.000000002 0.000001213 0.000000391 30 6 -0.000000386 0.000000075 0.000000160 31 6 -0.000000577 -0.000000344 0.000000055 32 1 -0.000002826 0.000002915 0.000001970 33 1 -0.000002578 0.000000817 0.000000997 34 1 0.000000545 0.000000591 0.000000053 35 1 0.000000145 -0.000001795 -0.000000767 36 1 0.000000091 -0.000003230 -0.000001299 37 1 -0.000000317 -0.000002279 -0.000000877 38 1 -0.000000025 -0.000001313 -0.000000579 39 1 0.000001818 0.000001662 0.000000087 40 1 0.000001538 0.000000650 -0.000000222 41 1 0.000000864 0.000002020 0.000000615 42 1 0.000000121 0.000001487 0.000000594 43 1 -0.000000822 -0.000000472 0.000000050 44 1 -0.000001886 -0.000000912 0.000000177 45 1 -0.000001456 -0.000000558 0.000000129 46 1 0.000002251 -0.000000226 -0.000000704 47 1 0.000002303 -0.000001589 -0.000001332 48 1 0.000001936 -0.000000646 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000089 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= 2.55D-11 DEPred=-3.04D-11 R=-8.36D-01 Trust test=-8.36D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.68193634D-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: 0.37892 0.62108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 -0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 0.00000 -0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 -0.00000 0.00000 0.02606 D103 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00053 D104 3.13757 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13058 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 -0.00000 0.00000 -0.00000 0.00000 0.00326 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.875308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.947818 6.665228 2 9 0 -2.011084 10.803296 2.889620 3 9 0 2.350926 9.528678 -0.056995 4 8 0 1.107012 8.410700 4.442772 5 7 0 1.133997 11.171121 5.057322 6 7 0 2.182988 10.901966 5.860199 7 7 0 2.700900 12.556627 4.412175 8 7 0 -0.483138 7.355957 6.490741 9 7 0 3.712765 4.224486 12.038976 10 6 0 3.095347 11.756932 5.438415 11 6 0 1.461350 12.153705 4.199001 12 6 0 -0.086778 10.393097 5.138055 13 6 0 -0.044954 9.172883 4.182940 14 6 0 -1.330286 8.308145 4.366304 15 6 0 -1.303740 7.079566 3.447142 16 6 0 -1.463342 7.861024 5.798933 17 6 0 -2.194672 7.256130 8.036026 18 6 0 -0.876021 7.013157 7.769759 19 6 0 2.938089 4.697837 11.320206 20 6 0 0.107444 6.424295 8.696809 21 6 0 -0.143019 6.371701 10.074292 22 6 0 0.779584 5.803396 10.938318 23 6 0 1.975744 5.285398 10.427483 24 6 0 2.242382 5.340004 9.055141 25 6 0 1.310137 5.907399 8.199182 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175567 9.352824 1.966132 28 6 0 1.266259 9.841961 0.672077 29 6 0 0.287212 10.640516 0.103484 30 6 0 -0.829294 10.957353 0.870823 31 6 0 -0.919825 10.467441 2.162860 32 1 0 4.075957 11.809873 5.889641 33 1 0 0.773223 12.537883 3.458350 34 1 0 0.973107 7.974696 5.303977 35 1 0 -2.195472 8.928513 4.118936 36 1 0 -2.751174 7.051713 8.938614 37 1 0 -1.057117 6.792174 10.479409 38 1 0 0.584356 5.765817 12.003943 39 1 0 3.171346 4.937265 8.667602 40 1 0 1.505766 5.947166 7.133919 41 1 0 1.965748 8.735902 2.374018 42 1 0 0.400653 11.001991 -0.911400 43 1 0 -1.628458 11.578205 0.483460 44 1 0 -0.935165 11.038189 4.903917 45 1 0 -0.171144 10.053147 6.171764 46 1 0 -0.415896 6.478994 3.655727 47 1 0 -2.191682 6.465505 3.611389 48 1 0 -1.283277 7.386193 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828577 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226028 4.800530 0.000000 5 N 5.455330 3.837415 5.507701 2.828130 0.000000 6 N 5.988029 5.140458 6.076784 3.061572 1.348124 7 N 7.641819 5.253107 5.409662 4.441861 2.188842 8 N 2.555499 5.214100 7.458249 2.799150 4.384665 9 N 9.343796 12.639378 13.277859 9.056304 10.180829 10 C 7.260735 5.786312 5.976521 4.017716 2.082138 11 C 6.583832 3.949161 5.078938 3.767633 1.345119 12 C 4.072399 2.987753 5.803289 2.416289 1.449873 13 C 4.022147 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882737 2.440653 3.840159 15 C 3.723327 3.831101 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272341 17 C 1.716941 6.253126 9.556355 5.014542 5.939686 18 C 2.539520 6.282458 8.831710 4.117571 5.355945 19 C 8.188670 11.525871 12.374267 8.027284 9.185961 20 C 3.984497 7.575438 9.555076 4.800185 6.068940 21 C 4.696626 8.645705 10.900882 6.118343 7.059405 22 C 6.071652 9.877670 11.715108 7.006952 7.970207 23 C 6.755329 10.156839 11.316822 6.807274 8.011798 24 C 6.293538 9.271094 10.029346 5.656164 7.156326 25 C 4.977572 7.949325 9.075316 4.518672 6.132624 26 C 5.240890 2.369222 3.620487 2.355820 2.961571 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584161 29 C 7.801996 3.615414 2.349650 4.947077 5.053622 30 C 6.869151 2.344334 3.607736 4.795158 4.628928 31 C 5.549277 1.353449 4.062862 3.679165 3.618185 32 H 8.066242 6.860422 6.598641 4.739455 3.123442 33 H 6.731441 3.329355 4.888979 4.256071 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209962 35 H 2.834519 2.249451 6.202285 3.358482 4.122526 36 H 2.452788 7.156287 10.634272 6.078243 6.865020 37 H 4.417688 8.637363 11.406972 6.613930 7.305832 38 H 6.771035 10.732352 12.757199 8.027446 8.819012 39 H 7.120634 9.728976 9.893066 5.845975 7.486379 40 H 4.918573 7.346040 8.077794 3.670188 5.633842 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834454 4.505964 2.589252 5.990065 6.015982 43 H 7.292121 2.556657 4.508675 5.761253 5.358833 44 H 4.094487 2.295685 6.139028 3.359589 2.079094 45 H 3.531361 3.836739 6.740426 2.705685 2.048228 46 H 4.207422 4.672380 5.544382 2.582669 5.136408 47 H 3.481114 4.401136 6.593584 3.918720 5.940849 48 H 4.619301 3.528035 4.881539 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481070 6.442477 0.000000 9 N 9.225304 11.340923 7.628540 0.000000 10 C 1.319571 1.359510 5.769014 10.034259 0.000000 11 C 2.201634 1.320710 5.661403 11.375702 2.088905 12 C 2.435627 3.602626 3.348295 10.005549 3.475080 13 C 3.281257 4.363713 2.969709 10.016205 4.256174 14 C 4.615486 5.856805 2.477409 10.048807 5.712247 15 C 5.708840 6.853221 3.164377 10.350672 6.722714 16 C 4.748347 6.427495 1.301726 8.885641 6.007471 17 C 6.098381 8.074292 2.308077 7.753210 7.415464 18 C 5.303469 7.402553 1.381215 6.860018 6.611378 19 C 8.298980 10.466028 6.487998 1.157935 9.189724 20 C 5.692431 7.917676 2.466479 5.385868 6.926883 21 C 6.610007 8.854420 3.731793 4.830898 7.808911 22 C 7.331593 9.585829 4.877074 3.508269 8.429489 23 C 7.242159 9.464700 5.082446 2.596090 8.247730 24 C 6.414562 8.593429 4.250726 3.508515 7.415202 25 C 5.583763 7.777396 2.869307 4.832063 6.710130 26 C 3.967591 4.256076 4.434070 11.371721 4.565325 27 C 4.310277 4.309771 5.216404 11.584446 4.639184 28 C 5.374069 4.839003 6.564866 12.913087 5.452582 29 C 6.066472 5.297376 7.223491 13.976975 6.131353 30 C 5.828445 5.249869 6.683813 13.809034 6.074950 31 C 4.846295 4.746975 5.348139 12.568733 5.339818 32 H 2.099642 2.152052 6.401878 9.771608 1.080743 33 H 3.229944 2.150831 6.134019 12.303683 3.150048 34 H 3.215914 4.977417 1.977851 8.181076 4.339042 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974743 8.973173 3.350915 7.706358 8.280838 37 H 6.980384 9.174036 4.069001 5.637113 8.203865 38 H 8.165859 10.403356 5.836393 3.487674 9.236054 39 H 6.666035 8.739831 4.893266 3.488172 7.545944 40 H 5.160527 7.247152 2.520736 5.647836 6.257386 41 H 4.110046 4.392321 4.984847 10.808161 4.448948 42 H 7.002947 6.004039 8.298575 14.987224 6.939125 43 H 6.625235 5.927517 7.431458 14.701557 6.848201 44 H 3.264338 3.970949 4.034993 10.905909 4.128838 45 H 2.521805 4.196689 2.733847 9.136861 3.756414 46 H 5.583598 6.871991 2.968315 9.612882 6.585091 47 H 6.623976 7.853686 3.464491 10.531328 7.699993 48 H 6.029574 6.830817 4.169382 11.308695 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216335 4.762564 4.810561 3.914175 4.677905 18 C 6.681231 4.355774 4.268531 3.669722 4.344235 19 C 10.415483 8.933354 8.936730 8.922449 9.254776 20 C 7.408743 5.334215 5.287057 4.936521 5.475384 21 C 8.397894 6.367200 6.524129 6.143334 6.765166 22 C 9.284914 7.447080 7.593974 7.342799 7.879504 23 C 9.286131 7.636795 7.628242 7.536891 7.918284 24 C 8.403489 6.804580 6.607663 6.599925 6.859352 25 C 7.418939 5.607438 5.350687 5.237019 5.548713 26 C 3.205140 2.506589 1.523979 2.531173 3.006433 27 C 3.593370 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698874 3.806982 4.768852 4.683664 29 C 4.521239 5.054502 4.348131 5.121317 5.137270 30 C 4.213677 4.367949 3.843130 4.414485 4.679717 31 C 3.557998 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181549 6.618921 7.568537 33 H 1.081515 2.856767 3.538032 4.810385 5.840130 34 H 4.350112 2.645667 1.931016 2.509191 3.071339 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868511 4.950108 5.679094 37 H 8.633204 6.514466 6.807185 6.304192 7.042457 38 H 10.123802 8.306779 8.554076 8.274226 8.860570 39 H 8.658492 7.269057 6.956812 7.080162 7.202018 40 H 6.865628 5.126985 4.638778 4.612711 4.771580 41 H 3.907219 3.820871 2.739721 3.875050 3.818977 42 H 5.344878 6.099528 5.431068 6.173096 6.106329 43 H 4.866555 5.044453 4.688200 5.085142 5.396907 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001794 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758708 10.319308 6.777348 27 C 4.886683 7.252465 6.585222 10.595947 7.417492 28 C 6.136732 8.537700 7.935275 11.943186 8.798842 29 C 6.574812 8.974355 8.560527 12.967553 9.573613 30 C 5.854531 8.179453 7.946961 12.750071 9.092423 31 C 4.506645 6.814091 6.585691 11.490380 7.752084 32 H 6.803342 8.041414 7.146007 9.020357 7.254911 33 H 5.688019 7.593447 7.199364 11.312018 8.078408 34 H 2.488812 4.244437 3.228608 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776327 4.027459 2.685803 4.597539 2.150716 41 H 4.924845 7.180330 6.336996 9.863350 6.983874 42 H 7.639942 10.041097 9.638632 13.992609 10.647016 43 H 6.488370 8.720217 8.631105 13.624532 9.850647 44 H 3.342813 5.069560 4.941400 9.816869 6.063092 45 H 2.571805 3.923448 3.505992 8.053145 4.429677 46 H 2.756897 4.791139 4.174004 8.553711 5.068470 47 H 2.695052 4.494721 4.395786 9.426826 5.581145 48 H 3.437681 5.711741 5.399112 10.229158 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038163 9.086515 9.048286 7.955103 6.740174 27 C 8.738880 9.656882 9.422245 8.215526 7.123200 28 C 10.120792 11.042761 10.790440 9.565365 8.493528 29 C 10.854718 11.875765 11.752165 10.585381 9.433403 30 C 10.305485 11.423932 11.461634 10.390999 9.153363 31 C 8.942554 10.082162 10.175554 9.153890 7.886945 32 H 8.055109 8.510757 8.220199 7.432469 6.915414 33 H 9.090214 10.064953 10.129827 9.235364 8.168665 34 H 5.154729 6.041340 5.872641 4.756458 3.573446 35 H 6.798244 8.069776 8.394587 7.545732 6.169670 36 H 2.924834 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129830 8.761527 7.499736 6.508670 42 H 11.934010 12.945455 12.795726 11.609565 10.477821 43 H 11.013550 12.184053 12.307448 11.285932 10.016274 44 H 7.009735 8.170521 8.489863 7.732967 6.498089 45 H 5.365032 6.456339 6.741789 6.029320 4.846839 46 H 6.425259 7.410921 7.280199 6.125146 4.893761 47 H 6.780482 7.934148 8.075843 7.110704 5.798453 48 H 7.825598 8.926430 8.915807 7.805242 6.523428 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462900 6.244202 7.014385 7.069428 33 H 3.045274 3.540225 3.908248 3.884757 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287360 8.326458 9.605253 10.008537 9.167164 37 H 8.326596 9.166116 10.530101 11.147949 10.474996 38 H 10.060470 10.675852 12.061971 12.863589 12.365145 39 H 8.191644 8.269824 9.571511 10.685945 10.631855 40 H 5.930652 6.197867 7.548655 8.540458 8.353493 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347396 3.694101 4.800141 5.516435 5.289829 47 H 4.007578 4.730946 5.656621 5.990078 5.435394 48 H 2.667837 3.178191 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967823 4.926355 0.000000 35 H 2.796750 7.125199 4.719860 3.514823 0.000000 36 H 7.805888 8.862620 8.517789 5.285144 5.201969 37 H 9.093483 8.520077 9.255192 5.683771 6.805543 38 H 11.009757 9.279364 10.905215 7.065396 8.938872 39 H 9.467429 7.467806 9.521381 5.037084 8.088459 40 H 7.143375 6.521154 7.581819 2.782677 5.628296 41 H 3.371846 5.124635 4.129522 3.185817 4.516369 42 H 3.388286 7.772689 4.646772 6.937084 6.028554 43 H 2.134559 7.862622 3.941957 6.556737 4.534210 44 H 2.799890 5.165123 2.693944 3.631327 2.579788 45 H 4.099204 4.604731 3.798467 2.526326 3.094642 46 H 4.288392 7.320204 6.177628 2.623582 3.062939 47 H 4.441998 8.546110 6.759279 3.893379 2.514762 48 H 3.111580 7.776576 5.647246 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479162 0.000000 41 H 8.257103 8.866405 10.171780 7.449316 5.535818 42 H 11.070749 12.231033 13.937624 11.671115 9.565547 43 H 9.656047 11.097365 13.092056 11.581036 9.260700 44 H 5.955557 7.009253 8.973139 8.261358 6.070385 45 H 4.829143 5.474916 7.277795 6.601038 4.538376 46 H 5.804346 6.860895 8.438119 6.353277 4.009170 47 H 5.388506 6.968762 8.867408 7.527475 5.133032 48 H 6.710705 8.105401 9.918126 8.070731 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522589 6.479421 6.126625 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915171 4.848636 48 H 3.518309 5.183449 4.621826 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902300161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000030 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2835 2388. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000002918 -0.000001239 2 9 -0.000000982 -0.000001315 -0.000000255 3 9 0.000000993 0.000002871 0.000000908 4 8 0.000000471 0.000000843 0.000000277 5 7 -0.000002022 0.000000800 0.000000793 6 7 -0.000002018 0.000001394 0.000001192 7 7 -0.000003003 0.000002117 0.000001676 8 7 0.000000695 -0.000000942 -0.000000435 9 7 0.000001339 0.000001224 0.000000202 10 6 -0.000002541 0.000002211 0.000001657 11 6 -0.000002492 0.000001222 0.000001168 12 6 -0.000001374 -0.000000290 0.000000246 13 6 -0.000000120 -0.000000014 0.000000053 14 6 0.000000557 -0.000001006 -0.000000596 15 6 0.000001810 -0.000000900 -0.000000882 16 6 0.000000303 -0.000001532 -0.000000758 17 6 0.000000262 -0.000002626 -0.000001163 18 6 0.000000507 -0.000001515 -0.000000700 19 6 0.000001110 0.000000806 -0.000000019 20 6 0.000000575 -0.000000881 -0.000000589 21 6 0.000000192 -0.000001403 -0.000000716 22 6 0.000000303 -0.000000816 -0.000000425 23 6 0.000001022 0.000000181 -0.000000158 24 6 0.000001351 0.000000733 -0.000000187 25 6 0.000001169 0.000000181 -0.000000245 26 6 -0.000000054 0.000000370 0.000000114 27 6 0.000000483 0.000001454 0.000000478 28 6 0.000000580 0.000001814 0.000000579 29 6 0.000000030 0.000001173 0.000000462 30 6 -0.000000430 0.000000087 0.000000167 31 6 -0.000000477 -0.000000290 0.000000010 32 1 -0.000002783 0.000002916 0.000001982 33 1 -0.000002560 0.000000814 0.000001066 34 1 0.000000494 0.000000546 0.000000072 35 1 0.000000119 -0.000001756 -0.000000760 36 1 0.000000032 -0.000003265 -0.000001331 37 1 -0.000000259 -0.000002237 -0.000000839 38 1 0.000000049 -0.000001263 -0.000000510 39 1 0.000001846 0.000001565 0.000000128 40 1 0.000001529 0.000000559 -0.000000178 41 1 0.000000850 0.000002007 0.000000600 42 1 0.000000122 0.000001480 0.000000577 43 1 -0.000000816 -0.000000467 0.000000042 44 1 -0.000001865 -0.000000895 0.000000153 45 1 -0.000001487 -0.000000603 0.000000183 46 1 0.000002256 -0.000000202 -0.000000699 47 1 0.000002285 -0.000001611 -0.000001300 48 1 0.000001931 -0.000000622 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001240 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 0.000000026 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= -6.37D-11 DEPred=-4.88D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.00091139D-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= 2.12427226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D6 -0.88182 0.00000 0.00000 0.00000 0.00000 -0.88182 D7 -2.98004 0.00000 0.00000 0.00000 0.00000 -2.98004 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.737950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947820 6.665227 2 9 0 -2.011083 10.803295 2.889622 3 9 0 2.350929 9.528682 -0.056993 4 8 0 1.107014 8.410700 4.442772 5 7 0 1.133994 11.171122 5.057323 6 7 0 2.182988 10.901965 5.860195 7 7 0 2.700891 12.556634 4.412177 8 7 0 -0.483138 7.355954 6.490740 9 7 0 3.712763 4.224484 12.038976 10 6 0 3.095344 11.756935 5.438410 11 6 0 1.461341 12.153710 4.199005 12 6 0 -0.086779 10.393094 5.138056 13 6 0 -0.044953 9.172881 4.182940 14 6 0 -1.330284 8.308142 4.366302 15 6 0 -1.303735 7.079563 3.447140 16 6 0 -1.463341 7.861022 5.798931 17 6 0 -2.194670 7.256133 8.036026 18 6 0 -0.876020 7.013157 7.769758 19 6 0 2.938087 4.697835 11.320206 20 6 0 0.107444 6.424294 8.696808 21 6 0 -0.143014 6.371713 10.074293 22 6 0 0.779589 5.803408 10.938319 23 6 0 1.975743 5.285397 10.427483 24 6 0 2.242375 5.339990 9.055139 25 6 0 1.310130 5.907385 8.199180 26 6 0 0.061343 9.664371 2.744312 27 6 0 1.175569 9.352825 1.966133 28 6 0 1.266261 9.841964 0.672078 29 6 0 0.287214 10.640519 0.103486 30 6 0 -0.829293 10.957355 0.870825 31 6 0 -0.919824 10.467441 2.162861 32 1 0 4.075956 11.809876 5.889633 33 1 0 0.773210 12.537891 3.458359 34 1 0 0.973108 7.974693 5.303976 35 1 0 -2.195471 8.928508 4.118933 36 1 0 -2.751171 7.051719 8.938615 37 1 0 -1.057106 6.792196 10.479410 38 1 0 0.584365 5.765838 12.003945 39 1 0 3.171335 4.937241 8.667599 40 1 0 1.505755 5.947143 7.133915 41 1 0 1.965750 8.735903 2.374019 42 1 0 0.400655 11.001995 -0.911398 43 1 0 -1.628457 11.578206 0.483462 44 1 0 -0.935168 11.038184 4.903920 45 1 0 -0.171144 10.053143 6.171765 46 1 0 -0.415891 6.478992 3.655727 47 1 0 -2.191677 6.465501 3.611386 48 1 0 -1.283270 7.386190 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660339 4.226028 4.800531 0.000000 5 N 5.455325 3.837412 5.507701 2.828132 0.000000 6 N 5.988028 5.140454 6.076777 3.061570 1.348124 7 N 7.641814 5.253101 5.409662 4.441864 2.188842 8 N 2.555500 5.214099 7.458250 2.799151 4.384667 9 N 9.343795 12.639376 13.277860 9.056304 10.180830 10 C 7.260733 5.786307 5.976514 4.017716 2.082138 11 C 6.583825 3.949156 5.078943 3.767638 1.345119 12 C 4.072394 2.987753 5.803289 2.416289 1.449873 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840160 15 C 3.723330 3.831103 5.624385 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272341 17 C 1.716941 6.253122 9.556354 5.014541 5.939681 18 C 2.539520 6.282455 8.831710 4.117571 5.355944 19 C 8.188670 11.525869 12.374268 8.027284 9.185962 20 C 3.984497 7.575435 9.555077 4.800184 6.068940 21 C 4.696626 8.645698 10.900879 6.118338 7.059395 22 C 6.071652 9.877664 11.715105 7.006948 7.970199 23 C 6.755329 10.156836 11.316823 6.807273 8.011799 24 C 6.293538 9.271095 10.029351 5.656168 7.156336 25 C 4.977571 7.949326 9.075321 4.518677 6.132635 26 C 5.240888 2.369221 3.620487 2.355820 2.961570 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584161 29 C 7.801994 3.615414 2.349650 4.947077 5.053620 30 C 6.869148 2.344334 3.607736 4.795158 4.628926 31 C 5.549274 1.353449 4.062862 3.679165 3.618182 32 H 8.066241 6.860417 6.598631 4.739454 3.123442 33 H 6.731433 3.329351 4.888991 4.256078 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209966 35 H 2.834519 2.249450 6.202283 3.358483 4.122526 36 H 2.452788 7.156282 10.634272 6.078242 6.865014 37 H 4.417689 8.637353 11.406965 6.613922 7.305815 38 H 6.771035 10.732344 12.757193 8.027440 8.818999 39 H 7.120633 9.728980 9.893074 5.845981 7.486396 40 H 4.918572 7.346046 8.077804 3.670199 5.633862 41 H 6.582426 4.511668 2.585862 2.263387 3.717826 42 H 8.834452 4.505964 2.589252 5.990066 6.015980 43 H 7.292118 2.556657 4.508675 5.761253 5.358829 44 H 4.094478 2.295684 6.139030 3.359589 2.079094 45 H 3.531356 3.836739 6.740425 2.705683 2.048229 46 H 4.207425 4.672382 5.544384 2.582668 5.136409 47 H 3.481119 4.401138 6.593584 3.918720 5.940849 48 H 4.619305 3.528039 4.881538 3.307601 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442480 0.000000 9 N 9.225308 11.340929 7.628539 0.000000 10 C 1.319571 1.359510 5.769018 10.034265 0.000000 11 C 2.201634 1.320710 5.661406 11.375705 2.088905 12 C 2.435627 3.602626 3.348295 10.005547 3.475080 13 C 3.281255 4.363713 2.969708 10.016204 4.256172 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708838 6.853221 3.164375 10.350669 6.722712 16 C 4.748348 6.427496 1.301726 8.885641 6.007472 17 C 6.098379 8.074288 2.308077 7.753210 7.415462 18 C 5.303470 7.402553 1.381215 6.860018 6.611380 19 C 8.298983 10.466033 6.487998 1.157935 9.189730 20 C 5.692433 7.917678 2.466478 5.385868 6.926886 21 C 6.609999 8.854412 3.731792 4.830899 7.808904 22 C 7.331587 9.585823 4.877073 3.508269 8.429484 23 C 7.242162 9.464705 5.082445 2.596090 8.247736 24 C 6.414574 8.593445 4.250726 3.508515 7.415218 25 C 5.583776 7.777411 2.869308 4.832063 6.710146 26 C 3.967586 4.256075 4.434069 11.371720 4.565321 27 C 4.310272 4.309771 5.216404 11.584446 4.639180 28 C 5.374062 4.839002 6.564866 12.913087 5.452576 29 C 6.066466 5.297373 7.223491 13.976974 6.131346 30 C 5.828440 5.249863 6.683813 13.809033 6.074943 31 C 4.846291 4.746971 5.348138 12.568732 5.339812 32 H 2.099642 2.152052 6.401882 9.771617 1.080743 33 H 3.229944 2.150831 6.134021 12.303686 3.150048 34 H 3.215915 4.977422 1.977852 8.181075 4.339045 35 H 5.108564 6.101119 3.321217 10.943590 6.142779 36 H 6.974740 8.973167 3.350915 7.706357 8.280835 37 H 6.980370 9.174018 4.068999 5.637113 8.203849 38 H 8.165848 10.403343 5.836392 3.487675 9.236044 39 H 6.666054 8.739856 4.893267 3.488172 7.545969 40 H 5.160550 7.247178 2.520738 5.647836 6.257412 41 H 4.110041 4.392324 4.984847 10.808161 4.448945 42 H 7.002941 6.004035 8.298575 14.987224 6.939117 43 H 6.625230 5.927510 7.431457 14.701556 6.848194 44 H 3.264339 3.970948 4.034990 10.905906 4.128838 45 H 2.521807 4.196690 2.733846 9.136857 3.756415 46 H 5.583596 6.871993 2.968313 9.612879 6.585090 47 H 6.623975 7.853687 3.464490 10.531326 7.699992 48 H 6.029571 6.830817 4.169380 11.308692 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216329 4.762558 4.810559 3.914175 4.677907 18 C 6.681229 4.355770 4.268529 3.669722 4.344235 19 C 10.415486 8.933352 8.936729 8.922448 9.254774 20 C 7.408743 5.334212 5.287056 4.936520 5.475383 21 C 8.397884 6.367190 6.524124 6.143332 6.765166 22 C 9.284906 7.447071 7.593969 7.342797 7.879504 23 C 9.286133 7.636793 7.628241 7.536890 7.918282 24 C 8.403501 6.804584 6.607665 6.599925 6.859348 25 C 7.418951 5.607443 5.350691 5.237019 5.548709 26 C 3.205142 2.506589 1.523979 2.531172 3.006433 27 C 3.593374 3.568862 2.536984 3.623738 3.675330 28 C 4.221545 4.698875 3.806982 4.768852 4.683664 29 C 4.521239 5.054502 4.348131 5.121316 5.137271 30 C 4.213674 4.367949 3.843129 4.414485 4.679719 31 C 3.557996 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181547 6.618920 7.568534 33 H 1.081515 2.856766 3.538036 4.810387 5.840135 34 H 4.350117 2.645667 1.931016 2.509190 3.071337 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138764 5.719093 5.868508 4.950108 5.679097 37 H 8.633185 6.514450 6.807176 6.304189 7.042458 38 H 10.123788 8.306767 8.554069 8.274224 8.860570 39 H 8.658512 7.269066 6.956818 7.080163 7.202012 40 H 6.865650 5.126998 4.638786 4.612713 4.771574 41 H 3.907225 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099528 5.431068 6.173095 6.106330 43 H 4.866551 5.044453 4.688199 5.085142 5.396909 44 H 2.735792 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001798 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710341 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319307 6.777347 27 C 4.886683 7.252464 6.585221 10.595947 7.417491 28 C 6.136732 8.537699 7.935275 11.943186 8.798842 29 C 6.574811 8.974353 8.560526 12.967553 9.573613 30 C 5.854530 8.179450 7.946959 12.750070 9.092421 31 C 4.506644 6.814088 6.585689 11.490378 7.752082 32 H 6.803344 8.041414 7.146010 9.020365 7.254916 33 H 5.688018 7.593439 7.199362 11.312020 8.078407 34 H 2.488812 4.244437 3.228608 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734851 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027457 2.685803 4.597540 2.150716 41 H 4.924845 7.180330 6.336996 9.863351 6.983874 42 H 7.639941 10.041095 9.638630 13.992609 10.647015 43 H 6.488369 8.720214 8.631103 13.624531 9.850645 44 H 3.342809 5.069551 4.941394 9.816865 6.063087 45 H 2.571804 3.923442 3.505988 8.053141 4.429673 46 H 2.756897 4.791140 4.174003 8.553708 5.068468 47 H 2.695052 4.494725 4.395787 9.426825 5.581145 48 H 3.437681 5.711743 5.399112 10.229155 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086511 9.048285 7.955106 6.740178 27 C 8.738876 9.656878 9.422245 8.215530 7.123204 28 C 10.120787 11.042758 10.790440 9.565369 8.493532 29 C 10.854713 11.875761 11.752165 10.585384 9.433407 30 C 10.305480 11.423927 11.461633 10.391002 9.153366 31 C 8.942549 10.082157 10.175552 9.153893 7.886948 32 H 8.055104 8.510754 8.220207 7.432487 6.915431 33 H 9.090203 10.064944 10.129829 9.235376 8.168676 34 H 5.154725 6.041337 5.872641 4.756461 3.573450 35 H 6.798242 8.069775 8.394587 7.545732 6.169671 36 H 2.924835 4.245394 5.261211 5.280066 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129827 8.761528 7.499741 6.508675 42 H 11.934005 12.945451 12.795726 11.609569 10.477825 43 H 11.013544 12.184048 12.307447 11.285935 10.016277 44 H 7.009723 8.170511 8.489859 7.732969 6.498092 45 H 5.365020 6.456329 6.741785 6.029323 4.846843 46 H 6.425259 7.410920 7.280196 6.125141 4.893755 47 H 6.780486 7.934151 8.075841 7.110699 5.798448 48 H 7.825598 8.926429 8.915805 7.805238 6.523424 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462893 6.244193 7.014376 7.069420 33 H 3.045281 3.540236 3.908259 3.884764 3.429496 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287358 8.326457 9.605252 10.008535 9.167161 37 H 8.326587 9.166108 10.530094 11.147941 10.474987 38 H 10.060463 10.675846 12.061965 12.863582 12.365138 39 H 8.191651 8.269832 9.571519 10.685952 10.631861 40 H 5.930660 6.197877 7.548664 8.540466 8.353501 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417630 46 H 3.347398 3.694102 4.800143 5.516437 5.289831 47 H 4.007579 4.730945 5.656621 5.990078 5.435395 48 H 2.667838 3.178190 3.938665 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967825 4.926361 0.000000 35 H 2.796749 7.125199 4.719859 3.514824 0.000000 36 H 7.805884 8.862619 8.517779 5.285143 5.201969 37 H 9.093473 8.520064 9.255172 5.683765 6.805540 38 H 11.009750 9.279354 10.905201 7.065391 8.938870 39 H 9.467434 7.467834 9.521400 5.037090 8.088460 40 H 7.143382 6.521182 7.581840 2.782688 5.628298 41 H 3.371846 5.124629 4.129534 3.185817 4.516368 42 H 3.388286 7.772678 4.646778 6.937084 6.028552 43 H 2.134558 7.862613 3.941956 6.556737 4.534208 44 H 2.799891 5.165123 2.693942 3.631327 2.579787 45 H 4.099204 4.604733 3.798466 2.526326 3.094644 46 H 4.288394 7.320201 6.177635 2.623579 3.062939 47 H 4.441999 8.546109 6.759282 3.893377 2.514762 48 H 3.111583 7.776571 5.647251 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866398 10.171774 7.449323 5.535828 42 H 11.070747 12.231025 13.937617 11.671122 9.565555 43 H 9.656044 11.097355 13.092048 11.581041 9.260707 44 H 5.955547 7.009234 8.973125 8.261365 6.070394 45 H 4.829136 5.474898 7.277782 6.601045 4.538388 46 H 5.804348 6.860896 8.438119 6.353270 4.009162 47 H 5.388512 6.968769 8.867412 7.527467 5.133022 48 H 6.710708 8.105402 9.918126 8.070726 5.680604 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522589 6.479424 6.126628 4.755404 4.377774 47 H 4.895916 6.910538 6.020040 4.915170 4.848636 48 H 3.518306 5.183451 4.621830 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903927383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000006 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2149 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000002956 -0.000001199 2 9 -0.000000989 -0.000001319 -0.000000281 3 9 0.000001020 0.000002862 0.000000886 4 8 0.000000427 0.000000835 0.000000220 5 7 -0.000002014 0.000000704 0.000000891 6 7 -0.000002070 0.000001405 0.000001163 7 7 -0.000002855 0.000002125 0.000001692 8 7 0.000000556 -0.000000818 -0.000000708 9 7 0.000001229 0.000001287 0.000000099 10 6 -0.000002662 0.000002284 0.000001600 11 6 -0.000002425 0.000001185 0.000001184 12 6 -0.000001448 -0.000000316 0.000000317 13 6 -0.000000126 0.000000035 0.000000004 14 6 0.000000532 -0.000001136 -0.000000545 15 6 0.000001852 -0.000000864 -0.000000864 16 6 0.000000462 -0.000001529 -0.000000734 17 6 0.000000042 -0.000002614 -0.000001103 18 6 0.000000376 -0.000001469 -0.000000712 19 6 0.000001242 0.000000726 0.000000107 20 6 0.000000667 -0.000000929 -0.000000539 21 6 0.000000203 -0.000001465 -0.000000519 22 6 0.000000381 -0.000000894 -0.000000492 23 6 0.000000911 0.000000247 -0.000000244 24 6 0.000001397 0.000000751 -0.000000011 25 6 0.000001272 0.000000176 -0.000000295 26 6 -0.000000012 0.000000390 0.000000179 27 6 0.000000508 0.000001460 0.000000441 28 6 0.000000511 0.000001818 0.000000627 29 6 0.000000072 0.000001165 0.000000449 30 6 -0.000000436 0.000000087 0.000000147 31 6 -0.000000482 -0.000000264 0.000000048 32 1 -0.000002806 0.000002929 0.000001973 33 1 -0.000002585 0.000000790 0.000001011 34 1 0.000000496 0.000000562 0.000000096 35 1 0.000000127 -0.000001739 -0.000000749 36 1 0.000000044 -0.000003271 -0.000001360 37 1 -0.000000285 -0.000002270 -0.000000862 38 1 0.000000049 -0.000001294 -0.000000549 39 1 0.000001834 0.000001599 0.000000142 40 1 0.000001527 0.000000598 -0.000000200 41 1 0.000000852 0.000002009 0.000000587 42 1 0.000000109 0.000001477 0.000000579 43 1 -0.000000815 -0.000000471 0.000000028 44 1 -0.000001832 -0.000000890 0.000000135 45 1 -0.000001446 -0.000000552 0.000000163 46 1 0.000002237 -0.000000200 -0.000000713 47 1 0.000002265 -0.000001629 -0.000001301 48 1 0.000001931 -0.000000623 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000049 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= -7.73D-12 DEPred=-1.74D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.65263763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.072835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947807 6.665226 2 9 0 -2.011085 10.803301 2.889620 3 9 0 2.350918 9.528669 -0.056999 4 8 0 1.107006 8.410698 4.442769 5 7 0 1.134007 11.171113 5.057322 6 7 0 2.182986 10.901957 5.860215 7 7 0 2.700929 12.556599 4.412179 8 7 0 -0.483140 7.355966 6.490744 9 7 0 3.712776 4.224506 12.038975 10 6 0 3.095357 11.756911 5.438432 11 6 0 1.461378 12.153684 4.198994 12 6 0 -0.086776 10.393100 5.138052 13 6 0 -0.044958 9.172884 4.182939 14 6 0 -1.330292 8.308151 4.366306 15 6 0 -1.303755 7.079573 3.447142 16 6 0 -1.463346 7.861028 5.798934 17 6 0 -2.194677 7.256119 8.036024 18 6 0 -0.876023 7.013158 7.769759 19 6 0 2.938097 4.697853 11.320205 20 6 0 0.107445 6.424299 8.696809 21 6 0 -0.143034 6.371671 10.074288 22 6 0 0.779572 5.803371 10.938314 23 6 0 1.975750 5.285411 10.427483 24 6 0 2.242403 5.340050 9.055145 25 6 0 1.310155 5.907441 8.199186 26 6 0 0.061337 9.664371 2.744309 27 6 0 1.175561 9.352820 1.966129 28 6 0 1.266252 9.841956 0.672073 29 6 0 0.287206 10.640513 0.103481 30 6 0 -0.829297 10.957354 0.870821 31 6 0 -0.919829 10.467443 2.162859 32 1 0 4.075963 11.809849 5.889669 33 1 0 0.773263 12.537859 3.458331 34 1 0 0.973101 7.974698 5.303977 35 1 0 -2.195478 8.928523 4.118942 36 1 0 -2.751179 7.051696 8.938610 37 1 0 -1.057147 6.792113 10.479402 38 1 0 0.584331 5.765764 12.003936 39 1 0 3.171382 4.937341 8.667609 40 1 0 1.505797 5.947233 7.133926 41 1 0 1.965740 8.735896 2.374015 42 1 0 0.400647 11.001987 -0.911403 43 1 0 -1.628461 11.578207 0.483459 44 1 0 -0.935156 11.038199 4.903911 45 1 0 -0.171148 10.053153 6.171761 46 1 0 -0.415912 6.478998 3.655722 47 1 0 -2.191699 6.465516 3.611391 48 1 0 -1.283295 7.386203 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660342 4.226028 4.800530 0.000000 5 N 5.455343 3.837424 5.507702 2.828125 0.000000 6 N 5.988033 5.140467 6.076804 3.061577 1.348124 7 N 7.641834 5.253125 5.409660 4.441848 2.188842 8 N 2.555499 5.214099 7.458248 2.799147 4.384656 9 N 9.343797 12.639376 13.277854 9.056301 10.180809 10 C 7.260741 5.786326 5.976539 4.017714 2.082138 11 C 6.583851 3.949177 5.078924 3.767618 1.345119 12 C 4.072415 2.987754 5.803288 2.416289 1.449873 13 C 4.022153 2.862968 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882737 2.440653 3.840159 15 C 3.723318 3.831096 5.624385 2.928299 5.027530 16 C 1.734084 4.173859 7.184817 2.957707 4.272340 17 C 1.716941 6.253133 9.556356 5.014543 5.939694 18 C 2.539520 6.282461 8.831710 4.117571 5.355943 19 C 8.188671 11.525870 12.374262 8.027281 9.185943 20 C 3.984498 7.575439 9.555074 4.800183 6.068931 21 C 4.696625 8.645716 10.900890 6.118352 7.059420 22 C 6.071652 9.877679 11.715114 7.006959 7.970216 23 C 6.755330 10.156838 11.316817 6.807271 8.011782 24 C 6.293540 9.271083 10.029331 5.656149 7.156285 25 C 4.977574 7.949313 9.075301 4.518654 6.132583 26 C 5.240895 2.369221 3.620487 2.355820 2.961574 27 C 6.417438 3.620973 2.346366 2.650668 3.586557 28 C 7.575785 4.072179 1.343947 4.036336 4.584164 29 C 7.802000 3.615414 2.349650 4.947077 5.053627 30 C 6.869157 2.344334 3.607736 4.795158 4.628936 31 C 5.549284 1.353449 4.062862 3.679164 3.618192 32 H 8.066244 6.860436 6.598669 4.739457 3.123442 33 H 6.731467 3.329372 4.888943 4.256050 2.134222 34 H 4.164956 4.768174 5.749197 0.974529 3.209953 35 H 2.834520 2.249450 6.202287 3.358482 4.122527 36 H 2.452788 7.156295 10.634273 6.078245 6.865031 37 H 4.417687 8.637385 11.406989 6.613948 7.305870 38 H 6.771034 10.732367 12.757211 8.027459 8.819035 39 H 7.120636 9.728957 9.893040 5.845950 7.486319 40 H 4.918576 7.346019 8.077767 3.670153 5.633776 41 H 6.582428 4.511668 2.585862 2.263387 3.717822 42 H 8.834459 4.505964 2.589252 5.990065 6.015987 43 H 7.292128 2.556657 4.508675 5.761253 5.358842 44 H 4.094512 2.295684 6.139022 3.359589 2.079095 45 H 3.531374 3.836736 6.740427 2.705688 2.048228 46 H 4.207413 4.672375 5.544380 2.582671 5.136407 47 H 3.481099 4.401131 6.593585 3.918721 5.940848 48 H 4.619293 3.528028 4.881541 3.307605 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481054 6.442461 0.000000 9 N 9.225275 11.340883 7.628540 0.000000 10 C 1.319571 1.359510 5.768996 10.034217 0.000000 11 C 2.201634 1.320710 5.661392 11.375674 2.088905 12 C 2.435626 3.602627 3.348293 10.005543 3.475080 13 C 3.281262 4.363711 2.969707 10.016203 4.256176 14 C 4.615486 5.856804 2.477410 10.048809 5.712247 15 C 5.708844 6.853218 3.164382 10.350681 6.722716 16 C 4.748341 6.427493 1.301726 8.885642 6.007465 17 C 6.098378 8.074298 2.308076 7.753212 7.415461 18 C 5.303457 7.402545 1.381215 6.860019 6.611365 19 C 8.298952 10.465991 6.487999 1.157935 9.189684 20 C 5.692412 7.917658 2.466479 5.385868 6.926860 21 C 6.610013 8.854430 3.731796 4.830899 7.808914 22 C 7.331592 9.585830 4.877077 3.508269 8.429484 23 C 7.242132 9.464668 5.082446 2.596090 8.247694 24 C 6.414509 8.593367 4.250724 3.508515 7.415136 25 C 5.583710 7.777337 2.869305 4.832063 6.710068 26 C 3.967604 4.256080 4.434068 11.371717 4.565337 27 C 4.310294 4.309769 5.216402 11.584442 4.639198 28 C 5.374088 4.839006 6.564865 12.913082 5.452601 29 C 6.066491 5.297388 7.223490 13.976970 6.131375 30 C 5.828462 5.249886 6.683812 13.809031 6.074971 31 C 4.846308 4.746989 5.348138 12.568730 5.339834 32 H 2.099642 2.152052 6.401858 9.771556 1.080743 33 H 3.229944 2.150831 6.134011 12.303659 3.150048 34 H 3.215909 4.977399 1.977848 8.181073 4.339030 35 H 5.108563 6.101125 3.321216 10.943590 6.142782 36 H 6.974741 8.973183 3.350915 7.706360 8.280838 37 H 6.980413 9.174073 4.069006 5.637112 8.203894 38 H 8.165873 10.403374 5.836396 3.487674 9.236067 39 H 6.665961 8.739742 4.893263 3.488173 7.545853 40 H 5.160447 7.247066 2.520731 5.647836 6.257296 41 H 4.110062 4.392310 4.984845 10.808156 4.448957 42 H 7.002967 6.004052 8.298574 14.987219 6.939148 43 H 6.625251 5.927539 7.431457 14.701554 6.848223 44 H 3.264336 3.970952 4.034996 10.905908 4.128837 45 H 2.521800 4.196689 2.733844 9.136859 3.756410 46 H 5.583603 6.871984 2.968323 9.612894 6.585092 47 H 6.623978 7.853684 3.464498 10.531340 7.699994 48 H 6.029582 6.830816 4.169387 11.308704 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339831 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827335 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956873 2.518776 1.506668 2.483359 17 C 7.216347 4.762577 4.810566 3.914174 4.677900 18 C 6.681229 4.355779 4.268533 3.669723 4.344236 19 C 10.415458 8.933349 8.936728 8.922451 9.254784 20 C 7.408733 5.334215 5.287057 4.936521 5.475388 21 C 8.397909 6.367219 6.524140 6.143338 6.765166 22 C 9.284922 7.447095 7.593982 7.342802 7.879505 23 C 9.286109 7.636792 7.628240 7.536892 7.918291 24 C 8.403440 6.804558 6.607649 6.599924 6.859364 25 C 7.418892 5.607415 5.350672 5.237017 5.548725 26 C 3.205137 2.506589 1.523979 2.531173 3.006431 27 C 3.593357 3.568861 2.536984 3.623738 3.675330 28 C 4.221532 4.698873 3.806981 4.768852 4.683663 29 C 4.521238 5.054501 4.348131 5.121317 5.137267 30 C 4.213684 4.367949 3.843129 4.414485 4.679713 31 C 3.558005 3.090514 2.553822 3.112266 3.643411 32 H 3.132516 4.460998 5.181554 6.618921 7.568541 33 H 1.081515 2.856768 3.538022 4.810384 5.840121 34 H 4.350095 2.645665 1.931016 2.509192 3.071345 35 H 4.876542 2.762280 2.165304 1.092975 2.159884 36 H 8.138788 5.719114 5.868516 4.950107 5.679088 37 H 8.633245 6.514503 6.807205 6.304199 7.042452 38 H 10.123825 8.306803 8.554090 8.274231 8.860569 39 H 8.658420 7.269022 6.956791 7.080158 7.202033 40 H 6.865554 5.126942 4.638749 4.612706 4.771599 41 H 3.907199 3.820870 2.739721 3.875051 3.818979 42 H 5.344878 6.099527 5.431068 6.173096 6.106327 43 H 4.866568 5.044453 4.688199 5.085142 5.396902 44 H 2.735798 1.091202 2.188984 2.810393 4.234236 45 H 3.311975 1.091438 2.178580 2.765558 4.189095 46 H 6.001785 4.198312 2.769944 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239772 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236306 5.758709 10.319305 6.777348 27 C 4.886683 7.252467 6.585222 10.595943 7.417490 28 C 6.136733 8.537702 7.935275 11.943181 8.798840 29 C 6.574813 8.974358 8.560528 12.967550 9.573613 30 C 5.854533 8.179458 7.946963 12.750068 9.092423 31 C 4.506646 6.814096 6.585692 11.490377 7.752084 32 H 6.803334 8.041406 7.145989 9.020308 7.254882 33 H 5.688022 7.593466 7.199367 11.311997 8.078402 34 H 2.488811 4.244438 3.228607 7.126986 3.829413 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818128 2.734844 2.724671 4.588556 2.160833 38 H 6.861862 5.068369 4.649395 2.673600 3.405609 39 H 6.185300 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027464 2.685804 4.597540 2.150716 41 H 4.924845 7.180331 6.336995 9.863346 6.983872 42 H 7.639943 10.041100 9.638632 13.992606 10.647015 43 H 6.488372 8.720223 8.631108 13.624530 9.850648 44 H 3.342823 5.069581 4.941411 9.816869 6.063098 45 H 2.571806 3.923460 3.505997 8.053144 4.429679 46 H 2.756897 4.791134 4.174007 8.553722 5.068476 47 H 2.695051 4.494712 4.395787 9.426837 5.581150 48 H 3.437680 5.711736 5.399114 10.229166 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386970 0.000000 26 C 8.038173 9.086523 9.048283 7.955089 6.740160 27 C 8.738889 9.656889 9.422241 8.215511 7.123184 28 C 10.120801 11.042768 10.790436 9.565350 8.493513 29 C 10.854728 11.875773 11.752162 10.585367 9.433390 30 C 10.305496 11.423940 11.461632 10.390986 9.153350 31 C 8.942565 10.082170 10.175552 9.153878 7.886932 32 H 8.055107 8.510746 8.220155 7.432394 6.915344 33 H 9.090235 10.064965 10.129811 9.235321 8.168624 34 H 5.154737 6.041347 5.872638 4.756444 3.573429 35 H 6.798247 8.069779 8.394587 7.545729 6.169667 36 H 2.924829 4.245390 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326505 9.129837 8.761523 7.499721 6.508653 42 H 11.934020 12.945462 12.795723 11.609551 10.477807 43 H 11.013561 12.184062 12.307447 11.285920 10.016262 44 H 7.009760 8.170541 8.489864 7.732951 6.498072 45 H 5.365055 6.456357 6.741788 6.029301 4.846817 46 H 6.425260 7.410924 7.280209 6.125162 4.893776 47 H 6.780477 7.934147 8.075852 7.110724 5.798473 48 H 7.825599 8.926433 8.915814 7.805253 6.523438 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532955 5.462920 6.244228 7.014413 7.069452 33 H 3.045259 3.540195 3.908217 3.884738 3.429490 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743045 4.022254 4.969792 5.021808 4.066066 36 H 7.287364 8.326460 9.605255 10.008541 9.167170 37 H 8.326616 9.166134 10.530120 11.147969 10.475016 38 H 10.060484 10.675864 12.061984 12.863603 12.365160 39 H 8.191622 8.269800 9.571487 10.685922 10.631834 40 H 5.930625 6.197839 7.548628 8.540433 8.353470 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746685 3.990763 4.917890 4.969552 4.035288 45 H 3.457257 4.471178 5.688347 6.113845 5.417629 46 H 3.347393 3.694099 4.800138 5.516430 5.289824 47 H 4.007577 4.730946 5.656621 5.990076 5.435391 48 H 2.667835 3.178192 3.938665 4.280920 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375665 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434364 4.967813 4.926336 0.000000 35 H 2.796751 7.125200 4.719866 3.514823 0.000000 36 H 7.805894 8.862614 8.517813 5.285145 5.201969 37 H 9.093503 8.520101 9.255238 5.683787 6.805549 38 H 11.009772 9.279370 10.905243 7.065407 8.938876 39 H 9.467408 7.467703 9.521314 5.037062 8.088454 40 H 7.143351 6.521058 7.581751 2.782641 5.628290 41 H 3.371846 5.124652 4.129487 3.185817 4.516371 42 H 3.388286 7.772720 4.646754 6.937084 6.028556 43 H 2.134559 7.862647 3.941963 6.556737 4.534212 44 H 2.799886 5.165121 2.693953 3.631327 2.579790 45 H 4.099202 4.604727 3.798471 2.526327 3.094635 46 H 4.288388 7.320207 6.177613 2.623589 3.062939 47 H 4.441995 8.546112 6.759274 3.893384 2.514762 48 H 3.111575 7.776586 5.647233 3.725148 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304598 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294495 4.960164 4.302347 0.000000 40 H 4.753795 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866422 10.171792 7.449290 5.535788 42 H 11.070753 12.231052 13.937638 11.671092 9.565522 43 H 9.656054 11.097386 13.092071 11.581015 9.260678 44 H 5.955580 7.009296 8.973169 8.261328 6.070350 45 H 4.829157 5.474956 7.277823 6.601007 4.538334 46 H 5.804339 6.860891 8.438119 6.353298 4.009195 47 H 5.388496 6.968748 8.867401 7.527502 5.133064 48 H 6.710699 8.105399 9.918127 8.070745 5.680624 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966872 4.506959 0.000000 45 H 4.552398 7.169271 6.066823 1.778052 0.000000 46 H 3.522589 6.479416 6.126620 4.755408 4.377778 47 H 4.895919 6.910535 6.020034 4.915174 4.848635 48 H 3.518312 5.183446 4.621820 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903760006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000017 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 774. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3400 638. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000002893 -0.000001224 2 9 -0.000001017 -0.000001307 -0.000000239 3 9 0.000000943 0.000002883 0.000000953 4 8 0.000000506 0.000000890 0.000000263 5 7 -0.000002375 0.000000852 0.000000714 6 7 -0.000001688 0.000001258 0.000001335 7 7 -0.000003277 0.000002007 0.000001824 8 7 0.000000782 -0.000001060 -0.000000339 9 7 0.000001381 0.000001173 0.000000252 10 6 -0.000002444 0.000002298 0.000001504 11 6 -0.000002294 0.000001414 0.000001065 12 6 -0.000001335 -0.000000298 0.000000165 13 6 -0.000000094 -0.000000212 0.000000185 14 6 0.000000646 -0.000000948 -0.000000625 15 6 0.000001743 -0.000000944 -0.000000897 16 6 0.000000162 -0.000001474 -0.000000786 17 6 0.000000335 -0.000002594 -0.000001148 18 6 0.000000479 -0.000001531 -0.000000709 19 6 0.000000839 0.000001000 -0.000000292 20 6 0.000000511 -0.000000861 -0.000000543 21 6 0.000000218 -0.000001334 -0.000000766 22 6 0.000000401 -0.000000808 -0.000000460 23 6 0.000001170 0.000000075 0.000000021 24 6 0.000001279 0.000000705 -0.000000162 25 6 0.000001210 0.000000096 -0.000000233 26 6 -0.000000020 0.000000398 0.000000106 27 6 0.000000540 0.000001416 0.000000469 28 6 0.000000596 0.000001839 0.000000463 29 6 0.000000041 0.000001173 0.000000515 30 6 -0.000000409 0.000000073 0.000000160 31 6 -0.000000532 -0.000000211 -0.000000128 32 1 -0.000002813 0.000002876 0.000001994 33 1 -0.000002565 0.000000823 0.000001151 34 1 0.000000465 0.000000527 0.000000063 35 1 0.000000103 -0.000001746 -0.000000749 36 1 0.000000042 -0.000003256 -0.000001347 37 1 -0.000000222 -0.000002187 -0.000000820 38 1 0.000000056 -0.000001197 -0.000000508 39 1 0.000001824 0.000001507 0.000000113 40 1 0.000001521 0.000000509 -0.000000182 41 1 0.000000839 0.000002005 0.000000620 42 1 0.000000129 0.000001475 0.000000585 43 1 -0.000000823 -0.000000475 0.000000057 44 1 -0.000001888 -0.000000905 0.000000158 45 1 -0.000001509 -0.000000606 0.000000226 46 1 0.000002286 -0.000000193 -0.000000690 47 1 0.000002309 -0.000001606 -0.000001296 48 1 0.000001942 -0.000000626 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000122 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= 3.96D-11 DEPred=-2.07D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.46188438D-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: 0.27392 0.72608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 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 0.000023 0.000004 NO Predicted change in Energy=-6.275210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947822 6.665230 2 9 0 -2.011083 10.803295 2.889620 3 9 0 2.350927 9.528677 -0.056994 4 8 0 1.107013 8.410700 4.442772 5 7 0 1.133996 11.171122 5.057320 6 7 0 2.182988 10.901968 5.860197 7 7 0 2.700898 12.556629 4.412173 8 7 0 -0.483138 7.355957 6.490742 9 7 0 3.712763 4.224481 12.038974 10 6 0 3.095346 11.756934 5.438412 11 6 0 1.461348 12.153706 4.198999 12 6 0 -0.086778 10.393097 5.138055 13 6 0 -0.044954 9.172883 4.182941 14 6 0 -1.330285 8.308145 4.366304 15 6 0 -1.303739 7.079565 3.447143 16 6 0 -1.463342 7.861025 5.798933 17 6 0 -2.194671 7.256134 8.036028 18 6 0 -0.876021 7.013159 7.769760 19 6 0 2.938087 4.697833 11.320205 20 6 0 0.107444 6.424295 8.696809 21 6 0 -0.143020 6.371697 10.074292 22 6 0 0.779582 5.803392 10.938318 23 6 0 1.975744 5.285396 10.427482 24 6 0 2.242383 5.340006 9.055141 25 6 0 1.310138 5.907402 8.199182 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175568 9.352824 1.966132 28 6 0 1.266260 9.841960 0.672077 29 6 0 0.287212 10.640515 0.103484 30 6 0 -0.829293 10.957352 0.870823 31 6 0 -0.919825 10.467440 2.162860 32 1 0 4.075957 11.809876 5.889637 33 1 0 0.773220 12.537884 3.458349 34 1 0 0.973107 7.974695 5.303978 35 1 0 -2.195472 8.928512 4.118935 36 1 0 -2.751172 7.051720 8.938617 37 1 0 -1.057119 6.792168 10.479409 38 1 0 0.584352 5.765809 12.003942 39 1 0 3.171348 4.937269 8.667602 40 1 0 1.505768 5.947172 7.133919 41 1 0 1.965748 8.735901 2.374019 42 1 0 0.400654 11.001990 -0.911400 43 1 0 -1.628458 11.578204 0.483460 44 1 0 -0.935165 11.038188 4.903918 45 1 0 -0.171143 10.053147 6.171764 46 1 0 -0.415895 6.478993 3.655729 47 1 0 -2.191681 6.465504 3.611390 48 1 0 -1.283276 7.386192 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828576 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226028 4.800531 0.000000 5 N 5.455327 3.837414 5.507700 2.828131 0.000000 6 N 5.988028 5.140457 6.076782 3.061573 1.348124 7 N 7.641817 5.253106 5.409661 4.441861 2.188842 8 N 2.555499 5.214099 7.458249 2.799150 4.384667 9 N 9.343796 12.639379 13.277859 9.056304 10.180832 10 C 7.260733 5.786311 5.976519 4.017717 2.082138 11 C 6.583829 3.949160 5.078937 3.767634 1.345119 12 C 4.072397 2.987753 5.803289 2.416289 1.449873 13 C 4.022146 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723329 3.831101 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272341 17 C 1.716941 6.253125 9.556355 5.014541 5.939684 18 C 2.539520 6.282457 8.831710 4.117571 5.355946 19 C 8.188671 11.525872 12.374266 8.027284 9.185964 20 C 3.984497 7.575437 9.555076 4.800185 6.068942 21 C 4.696625 8.645706 10.900883 6.118344 7.059409 22 C 6.071652 9.877671 11.715108 7.006952 7.970211 23 C 6.755329 10.156839 11.316821 6.807274 8.011801 24 C 6.293539 9.271092 10.029345 5.656162 7.156326 25 C 4.977572 7.949323 9.075314 4.518670 6.132624 26 C 5.240889 2.369222 3.620487 2.355820 2.961570 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584160 29 C 7.801995 3.615414 2.349650 4.947077 5.053621 30 C 6.869150 2.344334 3.607736 4.795158 4.628927 31 C 5.549276 1.353449 4.062862 3.679165 3.618184 32 H 8.066241 6.860421 6.598638 4.739456 3.123442 33 H 6.731438 3.329354 4.888979 4.256072 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209964 35 H 2.834520 2.249450 6.202284 3.358483 4.122526 36 H 2.452788 7.156285 10.634272 6.078243 6.865018 37 H 4.417688 8.637365 11.406974 6.613932 7.305838 38 H 6.771035 10.732354 12.757200 8.027448 8.819018 39 H 7.120634 9.728974 9.893063 5.845972 7.486378 40 H 4.918574 7.346037 8.077791 3.670184 5.633838 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834454 4.505964 2.589252 5.990066 6.015980 43 H 7.292120 2.556657 4.508675 5.761253 5.358831 44 H 4.094482 2.295685 6.139029 3.359589 2.079094 45 H 3.531359 3.836739 6.740425 2.705684 2.048228 46 H 4.207423 4.672380 5.544384 2.582669 5.136409 47 H 3.481117 4.401136 6.593585 3.918720 5.940849 48 H 4.619303 3.528036 4.881539 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481072 6.442478 0.000000 9 N 9.225309 11.340928 7.628540 0.000000 10 C 1.319571 1.359510 5.769016 10.034265 0.000000 11 C 2.201634 1.320710 5.661405 11.375706 2.088905 12 C 2.435627 3.602626 3.348296 10.005550 3.475080 13 C 3.281257 4.363713 2.969709 10.016206 4.256174 14 C 4.615487 5.856805 2.477409 10.048807 5.712248 15 C 5.708840 6.853221 3.164375 10.350670 6.722714 16 C 4.748348 6.427495 1.301726 8.885641 6.007472 17 C 6.098380 8.074291 2.308077 7.753211 7.415463 18 C 5.303470 7.402554 1.381215 6.860018 6.611380 19 C 8.298985 10.466033 6.487998 1.157935 9.189729 20 C 5.692434 7.917679 2.466479 5.385868 6.926886 21 C 6.610012 8.854425 3.731793 4.830899 7.808917 22 C 7.331599 9.585836 4.877075 3.508269 8.429496 23 C 7.242163 9.464704 5.082446 2.596090 8.247735 24 C 6.414563 8.593430 4.250726 3.508515 7.415204 25 C 5.583763 7.777396 2.869307 4.832063 6.710130 26 C 3.967590 4.256076 4.434070 11.371721 4.565324 27 C 4.310276 4.309770 5.216404 11.584446 4.639183 28 C 5.374067 4.839001 6.564866 12.913086 5.452580 29 C 6.066471 5.297374 7.223491 13.976974 6.131351 30 C 5.828444 5.249867 6.683813 13.809034 6.074948 31 C 4.846294 4.746974 5.348139 12.568733 5.339816 32 H 2.099642 2.152052 6.401880 9.771615 1.080743 33 H 3.229944 2.150831 6.134020 12.303686 3.150048 34 H 3.215916 4.977419 1.977851 8.181076 4.339044 35 H 5.108564 6.101120 3.321217 10.943590 6.142780 36 H 6.974741 8.973171 3.350915 7.706358 8.280837 37 H 6.980391 9.174043 4.069002 5.637113 8.203872 38 H 8.165866 10.403364 5.836394 3.487674 9.236063 39 H 6.666034 8.739831 4.893265 3.488172 7.545944 40 H 5.160523 7.247149 2.520735 5.647836 6.257383 41 H 4.110045 4.392320 4.984847 10.808160 4.448947 42 H 7.002945 6.004037 8.298575 14.987224 6.939122 43 H 6.625234 5.927515 7.431457 14.701557 6.848198 44 H 3.264339 3.970949 4.034992 10.905910 4.128838 45 H 2.521805 4.196690 2.733848 9.136861 3.756414 46 H 5.583599 6.871991 2.968313 9.612879 6.585092 47 H 6.623977 7.853686 3.464490 10.531326 7.699993 48 H 6.029574 6.830816 4.169381 11.308692 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754949 2.547338 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216334 4.762562 4.810560 3.914175 4.677906 18 C 6.681231 4.355773 4.268531 3.669722 4.344235 19 C 10.415487 8.933355 8.936730 8.922449 9.254774 20 C 7.408745 5.334215 5.287057 4.936520 5.475383 21 C 8.397898 6.367202 6.524131 6.143334 6.765165 22 C 9.284919 7.447082 7.593975 7.342799 7.879502 23 C 9.286134 7.636796 7.628242 7.536891 7.918282 24 C 8.403490 6.804578 6.607661 6.599924 6.859350 25 C 7.418938 5.607436 5.350685 5.237018 5.548711 26 C 3.205140 2.506589 1.523980 2.531173 3.006433 27 C 3.593370 3.568862 2.536984 3.623738 3.675331 28 C 4.221541 4.698874 3.806982 4.768852 4.683664 29 C 4.521237 5.054502 4.348131 5.121317 5.137270 30 C 4.213675 4.367949 3.843129 4.414485 4.679718 31 C 3.557997 3.090514 2.553822 3.112266 3.643415 32 H 3.132516 4.460998 5.181549 6.618921 7.568537 33 H 1.081515 2.856767 3.538032 4.810385 5.840131 34 H 4.350113 2.645667 1.931016 2.509190 3.071338 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138769 5.719097 5.868510 4.950108 5.679095 37 H 8.633210 6.514470 6.807187 6.304193 7.042456 38 H 10.123808 8.306782 8.554078 8.274227 8.860568 39 H 8.658491 7.269054 6.956810 7.080160 7.202016 40 H 6.865624 5.126981 4.638774 4.612710 4.771579 41 H 3.907219 3.820871 2.739721 3.875050 3.818977 42 H 5.344876 6.099528 5.431068 6.173096 6.106330 43 H 4.866553 5.044453 4.688199 5.085142 5.396907 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001795 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319308 6.777348 27 C 4.886683 7.252465 6.585221 10.595946 7.417491 28 C 6.136732 8.537699 7.935275 11.943185 8.798842 29 C 6.574812 8.974354 8.560527 12.967553 9.573613 30 C 5.854531 8.179452 7.946961 12.750071 9.092423 31 C 4.506644 6.814090 6.585690 11.490380 7.752084 32 H 6.803343 8.041413 7.146009 9.020364 7.254915 33 H 5.688018 7.593445 7.199364 11.312021 8.078409 34 H 2.488812 4.244437 3.228608 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027460 2.685804 4.597539 2.150716 41 H 4.924845 7.180330 6.336996 9.863350 6.983874 42 H 7.639942 10.041096 9.638631 13.992609 10.647016 43 H 6.488370 8.720216 8.631105 13.624532 9.850647 44 H 3.342812 5.069556 4.941398 9.816870 6.063091 45 H 2.571805 3.923446 3.505991 8.053145 4.429677 46 H 2.756897 4.791139 4.174003 8.553708 5.068468 47 H 2.695052 4.494722 4.395786 9.426824 5.581144 48 H 3.437681 5.711742 5.399112 10.229156 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038164 9.086516 9.048286 7.955101 6.740172 27 C 8.738881 9.656883 9.422245 8.215524 7.123198 28 C 10.120793 11.042762 10.790439 9.565363 8.493526 29 C 10.854719 11.875766 11.752165 10.585379 9.433402 30 C 10.305486 11.423933 11.461634 10.390998 9.153361 31 C 8.942556 10.082163 10.175554 9.153889 7.886943 32 H 8.055116 8.510765 8.220205 7.432471 6.915414 33 H 9.090218 10.064957 10.129830 9.235365 8.168664 34 H 5.154730 6.041341 5.872641 4.756456 3.573444 35 H 6.798245 8.069777 8.394588 7.545731 6.169669 36 H 2.924832 4.245392 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129831 8.761527 7.499735 6.508668 42 H 11.934011 12.945456 12.795726 11.609563 10.477819 43 H 11.013551 12.184054 12.307448 11.285931 10.016272 44 H 7.009736 8.170523 8.489863 7.732965 6.498086 45 H 5.365034 6.456341 6.741789 6.029318 4.846837 46 H 6.425257 7.410918 7.280196 6.125143 4.893759 47 H 6.780481 7.934146 8.075841 7.110703 5.798453 48 H 7.825597 8.926428 8.915805 7.805240 6.523426 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244200 7.014383 7.069425 33 H 3.045275 3.540226 3.908248 3.884756 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969789 5.021805 4.066063 36 H 7.287359 8.326458 9.605253 10.008537 9.167163 37 H 8.326598 9.166118 10.530103 11.147951 10.474998 38 H 10.060472 10.675853 12.061973 12.863591 12.365147 39 H 8.191642 8.269822 9.571509 10.685943 10.631853 40 H 5.930649 6.197864 7.548652 8.540455 8.353490 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113846 5.417631 46 H 3.347397 3.694102 4.800143 5.516436 5.289830 47 H 4.007578 4.730946 5.656622 5.990078 5.435394 48 H 2.667837 3.178191 3.938665 4.280923 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967825 4.926356 0.000000 35 H 2.796749 7.125199 4.719859 3.514823 0.000000 36 H 7.805886 8.862619 8.517786 5.285143 5.201969 37 H 9.093485 8.520086 9.255197 5.683773 6.805544 38 H 11.009759 9.279374 10.905221 7.065397 8.938873 39 H 9.467426 7.467806 9.521380 5.037082 8.088458 40 H 7.143372 6.521151 7.581816 2.782673 5.628295 41 H 3.371846 5.124634 4.129523 3.185817 4.516368 42 H 3.388286 7.772686 4.646771 6.937084 6.028553 43 H 2.134559 7.862619 3.941955 6.556737 4.534209 44 H 2.799891 5.165123 2.693945 3.631327 2.579787 45 H 4.099204 4.604731 3.798468 2.526326 3.094643 46 H 4.288393 7.320204 6.177629 2.623581 3.062939 47 H 4.441998 8.546111 6.759279 3.893378 2.514762 48 H 3.111581 7.776575 5.647246 3.725141 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304609 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753788 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866407 10.171781 7.449313 5.535815 42 H 11.070748 12.231035 13.937626 11.671112 9.565544 43 H 9.656046 11.097367 13.092058 11.581033 9.260697 44 H 5.955553 7.009255 8.973142 8.261355 6.070380 45 H 4.829140 5.474920 7.277799 6.601035 4.538371 46 H 5.804346 6.860893 8.438116 6.353275 4.009169 47 H 5.388509 6.968761 8.867405 7.527474 5.133032 48 H 6.710707 8.105401 9.918124 8.070728 5.680607 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522590 6.479422 6.126626 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915170 4.848636 48 H 3.518308 5.183450 4.621827 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902743668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000005 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2853 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2402 2233. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000002949 -0.000001204 2 9 -0.000000995 -0.000001308 -0.000000263 3 9 0.000001016 0.000002862 0.000000892 4 8 0.000000411 0.000000862 0.000000239 5 7 -0.000002010 0.000000602 0.000000991 6 7 -0.000002160 0.000001528 0.000001054 7 7 -0.000002725 0.000002150 0.000001725 8 7 0.000000592 -0.000000823 -0.000000643 9 7 0.000001273 0.000001270 0.000000139 10 6 -0.000002597 0.000002219 0.000001617 11 6 -0.000002592 0.000001129 0.000001219 12 6 -0.000001318 -0.000000198 0.000000269 13 6 -0.000000129 -0.000000013 -0.000000006 14 6 0.000000527 -0.000001089 -0.000000587 15 6 0.000001834 -0.000000871 -0.000000864 16 6 0.000000505 -0.000001584 -0.000000672 17 6 0.000000073 -0.000002604 -0.000001108 18 6 0.000000438 -0.000001466 -0.000000824 19 6 0.000001118 0.000000796 -0.000000014 20 6 0.000000640 -0.000000927 -0.000000525 21 6 0.000000191 -0.000001441 -0.000000537 22 6 0.000000432 -0.000000908 -0.000000493 23 6 0.000000975 0.000000209 -0.000000175 24 6 0.000001378 0.000000742 0.000000004 25 6 0.000001273 0.000000158 -0.000000307 26 6 -0.000000015 0.000000382 0.000000155 27 6 0.000000453 0.000001471 0.000000484 28 6 0.000000531 0.000001820 0.000000602 29 6 0.000000070 0.000001159 0.000000462 30 6 -0.000000450 0.000000095 0.000000158 31 6 -0.000000430 -0.000000309 0.000000039 32 1 -0.000002793 0.000002927 0.000001975 33 1 -0.000002619 0.000000830 0.000000986 34 1 0.000000502 0.000000537 0.000000090 35 1 0.000000124 -0.000001747 -0.000000752 36 1 0.000000037 -0.000003272 -0.000001346 37 1 -0.000000287 -0.000002255 -0.000000863 38 1 0.000000040 -0.000001273 -0.000000550 39 1 0.000001827 0.000001595 0.000000132 40 1 0.000001516 0.000000593 -0.000000196 41 1 0.000000854 0.000002005 0.000000586 42 1 0.000000114 0.000001483 0.000000572 43 1 -0.000000817 -0.000000463 0.000000031 44 1 -0.000001842 -0.000000904 0.000000142 45 1 -0.000001476 -0.000000572 0.000000155 46 1 0.000002245 -0.000000201 -0.000000707 47 1 0.000002275 -0.000001626 -0.000001298 48 1 0.000001931 -0.000000618 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001241 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 0.000000035 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= -3.14D-11 DEPred=-6.28D-11 R= 5.00D-01 Trust test= 5.00D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.33472814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79823 0.20177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 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0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.291755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947817 6.665227 2 9 0 -2.011084 10.803297 2.889621 3 9 0 2.350924 9.528676 -0.056995 4 8 0 1.107011 8.410699 4.442771 5 7 0 1.133998 11.171118 5.057323 6 7 0 2.182987 10.901961 5.860202 7 7 0 2.700907 12.556619 4.412177 8 7 0 -0.483139 7.355958 6.490741 9 7 0 3.712768 4.224493 12.038975 10 6 0 3.095350 11.756924 5.438418 11 6 0 1.461355 12.153700 4.199001 12 6 0 -0.086778 10.393096 5.138054 13 6 0 -0.044955 9.172882 4.182940 14 6 0 -1.330288 8.308146 4.366303 15 6 0 -1.303743 7.079567 3.447141 16 6 0 -1.463343 7.861024 5.798932 17 6 0 -2.194673 7.256130 8.036026 18 6 0 -0.876022 7.013158 7.769759 19 6 0 2.938091 4.697842 11.320205 20 6 0 0.107444 6.424296 8.696808 21 6 0 -0.143023 6.371694 10.074291 22 6 0 0.779581 5.803391 10.938317 23 6 0 1.975746 5.285402 10.427482 24 6 0 2.242387 5.340017 9.055141 25 6 0 1.310141 5.907410 8.199182 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175566 9.352823 1.966131 28 6 0 1.266258 9.841960 0.672076 29 6 0 0.287211 10.640517 0.103484 30 6 0 -0.829294 10.957355 0.870824 31 6 0 -0.919826 10.467442 2.162860 32 1 0 4.075959 11.809863 5.889646 33 1 0 0.773231 12.537879 3.458349 34 1 0 0.973105 7.974694 5.303977 35 1 0 -2.195474 8.928514 4.118936 36 1 0 -2.751174 7.051713 8.938614 37 1 0 -1.057125 6.792159 10.479406 38 1 0 0.584349 5.765804 12.003941 39 1 0 3.171356 4.937286 8.667603 40 1 0 1.505774 5.947184 7.133920 41 1 0 1.965745 8.735899 2.374018 42 1 0 0.400652 11.001992 -0.911400 43 1 0 -1.628458 11.578207 0.483461 44 1 0 -0.935163 11.038190 4.903917 45 1 0 -0.171145 10.053146 6.171763 46 1 0 -0.415899 6.478994 3.655726 47 1 0 -2.191685 6.465506 3.611388 48 1 0 -1.283280 7.386194 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660340 4.226028 4.800531 0.000000 5 N 5.455331 3.837416 5.507701 2.828129 0.000000 6 N 5.988028 5.140459 6.076787 3.061572 1.348124 7 N 7.641821 5.253110 5.409661 4.441857 2.188842 8 N 2.555499 5.214099 7.458249 2.799149 4.384663 9 N 9.343796 12.639376 13.277857 9.056302 10.180821 10 C 7.260735 5.786314 5.976523 4.017714 2.082138 11 C 6.583834 3.949164 5.078935 3.767631 1.345119 12 C 4.072401 2.987753 5.803289 2.416289 1.449873 13 C 4.022148 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723326 3.831100 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272340 17 C 1.716941 6.253126 9.556355 5.014541 5.939685 18 C 2.539520 6.282457 8.831710 4.117570 5.355943 19 C 8.188671 11.525869 12.374264 8.027282 9.185954 20 C 3.984497 7.575436 9.555075 4.800184 6.068936 21 C 4.696625 8.645706 10.900884 6.118344 7.059407 22 C 6.071652 9.877671 11.715108 7.006952 7.970207 23 C 6.755330 10.156836 11.316820 6.807272 8.011791 24 C 6.293539 9.271089 10.029341 5.656158 7.156313 25 C 4.977573 7.949320 9.075311 4.518666 6.132612 26 C 5.240890 2.369221 3.620487 2.355820 2.961572 27 C 6.417436 3.620973 2.346366 2.650668 3.586557 28 C 7.575782 4.072179 1.343947 4.036336 4.584162 29 C 7.801996 3.615414 2.349650 4.947077 5.053623 30 C 6.869151 2.344334 3.607736 4.795158 4.628929 31 C 5.549278 1.353449 4.062862 3.679165 3.618186 32 H 8.066241 6.860424 6.598644 4.739454 3.123442 33 H 6.731445 3.329359 4.888973 4.256067 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209961 35 H 2.834520 2.249450 6.202285 3.358483 4.122527 36 H 2.452788 7.156286 10.634272 6.078243 6.865019 37 H 4.417688 8.637367 11.406976 6.613934 7.305840 38 H 6.771034 10.732354 12.757201 8.027449 8.819016 39 H 7.120635 9.728969 9.893058 5.845967 7.486362 40 H 4.918574 7.346033 8.077787 3.670177 5.633823 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834455 4.505964 2.589252 5.990065 6.015982 43 H 7.292122 2.556657 4.508675 5.761253 5.358834 44 H 4.094490 2.295684 6.139027 3.359589 2.079094 45 H 3.531361 3.836738 6.740426 2.705685 2.048228 46 H 4.207421 4.672379 5.544382 2.582669 5.136408 47 H 3.481113 4.401136 6.593584 3.918720 5.940849 48 H 4.619301 3.528035 4.881539 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442473 0.000000 9 N 9.225294 11.340910 7.628539 0.000000 10 C 1.319571 1.359510 5.769009 10.034245 0.000000 11 C 2.201634 1.320710 5.661401 11.375692 2.088905 12 C 2.435627 3.602626 3.348294 10.005545 3.475080 13 C 3.281257 4.363712 2.969708 10.016203 4.256173 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708840 6.853219 3.164377 10.350673 6.722713 16 C 4.748345 6.427494 1.301726 8.885641 6.007469 17 C 6.098377 8.074291 2.308077 7.753211 7.415461 18 C 5.303465 7.402550 1.381215 6.860018 6.611374 19 C 8.298970 10.466016 6.487998 1.157935 9.189711 20 C 5.692425 7.917670 2.466479 5.385868 6.926876 21 C 6.610007 8.854421 3.731794 4.830898 7.808910 22 C 7.331591 9.585828 4.877075 3.508269 8.429486 23 C 7.242150 9.464690 5.082446 2.596090 8.247719 24 C 6.414545 8.593411 4.250725 3.508515 7.415183 25 C 5.583747 7.777379 2.869306 4.832063 6.710112 26 C 3.967593 4.256077 4.434069 11.371718 4.565326 27 C 4.310280 4.309770 5.216403 11.584444 4.639186 28 C 5.374072 4.839003 6.564865 12.913084 5.452584 29 C 6.066475 5.297378 7.223490 13.976972 6.131356 30 C 5.828448 5.249871 6.683812 13.809032 6.074953 31 C 4.846297 4.746977 5.348138 12.568730 5.339820 32 H 2.099642 2.152052 6.401873 9.771592 1.080743 33 H 3.229944 2.150831 6.134017 12.303675 3.150048 34 H 3.215913 4.977413 1.977850 8.181074 4.339039 35 H 5.108564 6.101121 3.321217 10.943590 6.142780 36 H 6.974739 8.973172 3.350915 7.706358 8.280835 37 H 6.980391 9.174044 4.069002 5.637112 8.203871 38 H 8.165861 10.403358 5.836394 3.487674 9.236056 39 H 6.666013 8.739806 4.893265 3.488172 7.545918 40 H 5.160504 7.247128 2.520734 5.647836 6.257361 41 H 4.110049 4.392318 4.984846 10.808158 4.448949 42 H 7.002950 6.004040 8.298574 14.987221 6.939128 43 H 6.625237 5.927520 7.431457 14.701555 6.848204 44 H 3.264338 3.970950 4.034993 10.905906 4.128838 45 H 2.521805 4.196690 2.733845 9.136857 3.756414 46 H 5.583598 6.871989 2.968316 9.612884 6.585090 47 H 6.623976 7.853686 3.464492 10.531331 7.699992 48 H 6.029575 6.830816 4.169382 11.308696 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216335 4.762564 4.810561 3.914175 4.677905 18 C 6.681229 4.355773 4.268530 3.669722 4.344235 19 C 10.415474 8.933350 8.936728 8.922449 9.254777 20 C 7.408739 5.334213 5.287056 4.936521 5.475385 21 C 8.397896 6.367203 6.524131 6.143335 6.765166 22 C 9.284914 7.447081 7.593975 7.342799 7.879504 23 C 9.286123 7.636792 7.628240 7.536891 7.918285 24 C 8.403475 6.804572 6.607658 6.599924 6.859354 25 C 7.418925 5.607430 5.350682 5.237018 5.548715 26 C 3.205140 2.506589 1.523979 2.531173 3.006432 27 C 3.593368 3.568862 2.536984 3.623738 3.675330 28 C 4.221540 4.698874 3.806982 4.768852 4.683663 29 C 4.521238 5.054501 4.348131 5.121317 5.137270 30 C 4.213678 4.367949 3.843129 4.414485 4.679717 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538031 4.810386 5.840130 34 H 4.350109 2.645667 1.931016 2.509191 3.071339 35 H 4.876539 2.762282 2.165304 1.092975 2.159884 36 H 8.138772 5.719100 5.868510 4.950108 5.679094 37 H 8.633213 6.514474 6.807189 6.304194 7.042456 38 H 10.123806 8.306783 8.554078 8.274227 8.860569 39 H 8.658472 7.269045 6.956805 7.080160 7.202021 40 H 6.865608 5.126972 4.638769 4.612709 4.771584 41 H 3.907215 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099528 5.431068 6.173096 6.106329 43 H 4.866557 5.044453 4.688199 5.085142 5.396907 44 H 2.735794 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001793 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438154 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236302 5.758707 10.319305 6.777347 27 C 4.886683 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537699 7.935275 11.943183 8.798841 29 C 6.574812 8.974355 8.560526 12.967551 9.573612 30 C 5.854531 8.179453 7.946960 12.750069 9.092422 31 C 4.506645 6.814091 6.585690 11.490377 7.752083 32 H 6.803340 8.041410 7.146001 9.020342 7.254903 33 H 5.688019 7.593448 7.199363 11.312010 8.078405 34 H 2.488811 4.244437 3.228607 7.126986 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734848 2.724670 4.588556 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027460 2.685804 4.597539 2.150716 41 H 4.924845 7.180330 6.336995 9.863348 6.983873 42 H 7.639942 10.041096 9.638631 13.992607 10.647015 43 H 6.488370 8.720217 8.631105 13.624530 9.850646 44 H 3.342814 5.069561 4.941400 9.816866 6.063091 45 H 2.571804 3.923448 3.505991 8.053141 4.429675 46 H 2.756897 4.791138 4.174004 8.553712 5.068471 47 H 2.695052 4.494721 4.395787 9.426829 5.581147 48 H 3.437681 5.711741 5.399113 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038165 9.086516 9.048284 7.955098 6.740169 27 C 8.738882 9.656883 9.422243 8.215521 7.123195 28 C 10.120793 11.042762 10.790438 9.565360 8.493523 29 C 10.854719 11.875766 11.752163 10.585376 9.433399 30 C 10.305487 11.423933 11.461632 10.390995 9.153358 31 C 8.942556 10.082162 10.175552 9.153886 7.886940 32 H 8.055108 8.510753 8.220186 7.432447 6.915394 33 H 9.090217 10.064954 10.129821 9.235352 8.168653 34 H 5.154731 6.041341 5.872639 4.756453 3.573440 35 H 6.798245 8.069777 8.394587 7.545730 6.169669 36 H 2.924832 4.245392 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129831 8.761525 7.499731 6.508665 42 H 11.934012 12.945456 12.795724 11.609560 10.477816 43 H 11.013551 12.184054 12.307446 11.285928 10.016270 44 H 7.009739 8.170523 8.489860 7.732960 6.498082 45 H 5.365035 6.456341 6.741785 6.029312 4.846831 46 H 6.425259 7.410921 7.280200 6.125149 4.893764 47 H 6.780482 7.934148 8.075845 7.110709 5.798458 48 H 7.825598 8.926430 8.915808 7.805244 6.523429 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462902 6.244205 7.014389 7.069431 33 H 3.045273 3.540221 3.908243 3.884754 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066064 36 H 7.287359 8.326458 9.605253 10.008537 9.167164 37 H 8.326600 9.166120 10.530105 11.147953 10.475000 38 H 10.060472 10.675854 12.061973 12.863591 12.365148 39 H 8.191637 8.269817 9.571504 10.685938 10.631848 40 H 5.930644 6.197859 7.548647 8.540451 8.353486 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917895 4.969557 4.035292 45 H 3.457257 4.471177 5.688346 6.113845 5.417630 46 H 3.347396 3.694101 4.800141 5.516435 5.289829 47 H 4.007578 4.730945 5.656621 5.990077 5.435394 48 H 2.667837 3.178191 3.938665 4.280923 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967820 4.926352 0.000000 35 H 2.796750 7.125199 4.719862 3.514823 0.000000 36 H 7.805887 8.862616 8.517790 5.285143 5.201969 37 H 9.093487 8.520083 9.255201 5.683775 6.805545 38 H 11.009760 9.279364 10.905220 7.065398 8.938873 39 H 9.467422 7.467776 9.521363 5.037077 8.088457 40 H 7.143368 6.521126 7.581801 2.782666 5.628294 41 H 3.371846 5.124636 4.129517 3.185817 4.516369 42 H 3.388286 7.772693 4.646769 6.937084 6.028553 43 H 2.134559 7.862625 3.941958 6.556737 4.534210 44 H 2.799889 5.165123 2.693946 3.631328 2.579789 45 H 4.099203 4.604731 3.798468 2.526326 3.094641 46 H 4.288392 7.320202 6.177627 2.623582 3.062939 47 H 4.441998 8.546109 6.759279 3.893379 2.514762 48 H 3.111580 7.776576 5.647245 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257102 8.866409 10.171782 7.449308 5.535809 42 H 11.070749 12.231037 13.937626 11.671107 9.565540 43 H 9.656047 11.097369 13.092058 11.581029 9.260693 44 H 5.955558 7.009261 8.973144 8.261347 6.070373 45 H 4.829142 5.474924 7.277800 6.601027 4.538362 46 H 5.804345 6.860894 8.438118 6.353281 4.009175 47 H 5.388507 6.968759 8.867406 7.527482 5.133040 48 H 6.710706 8.105401 9.918126 8.070733 5.680612 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552396 7.169272 6.066824 1.778052 0.000000 46 H 3.522588 6.479421 6.126625 4.755406 4.377775 47 H 4.895917 6.910537 6.020038 4.915172 4.848635 48 H 3.518308 5.183450 4.621827 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904781059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2071 702. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000002900 -0.000001192 2 9 -0.000001009 -0.000001315 -0.000000287 3 9 0.000001028 0.000002872 0.000000889 4 8 0.000000425 0.000000872 0.000000257 5 7 -0.000001931 0.000000584 0.000001088 6 7 -0.000002164 0.000001433 0.000000885 7 7 -0.000002715 0.000002268 0.000001781 8 7 0.000000505 -0.000000877 -0.000000727 9 7 0.000001251 0.000001213 0.000000131 10 6 -0.000002638 0.000002242 0.000001643 11 6 -0.000002669 0.000001048 0.000001216 12 6 -0.000001272 -0.000000191 0.000000288 13 6 -0.000000161 -0.000000009 -0.000000004 14 6 0.000000535 -0.000001098 -0.000000571 15 6 0.000001818 -0.000000870 -0.000000862 16 6 0.000000535 -0.000001602 -0.000000644 17 6 0.000000015 -0.000002570 -0.000001065 18 6 0.000000420 -0.000001422 -0.000000873 19 6 0.000001002 0.000000916 -0.000000128 20 6 0.000000644 -0.000000912 -0.000000508 21 6 0.000000218 -0.000001405 -0.000000417 22 6 0.000000594 -0.000000922 -0.000000545 23 6 0.000001004 0.000000175 -0.000000139 24 6 0.000001306 0.000000677 0.000000140 25 6 0.000001383 0.000000067 -0.000000329 26 6 0.000000013 0.000000388 0.000000136 27 6 0.000000468 0.000001475 0.000000495 28 6 0.000000521 0.000001819 0.000000612 29 6 0.000000080 0.000001162 0.000000433 30 6 -0.000000468 0.000000083 0.000000172 31 6 -0.000000438 -0.000000295 0.000000029 32 1 -0.000002781 0.000002936 0.000001971 33 1 -0.000002616 0.000000859 0.000000987 34 1 0.000000504 0.000000547 0.000000082 35 1 0.000000128 -0.000001753 -0.000000747 36 1 0.000000043 -0.000003270 -0.000001333 37 1 -0.000000279 -0.000002195 -0.000000863 38 1 0.000000045 -0.000001226 -0.000000567 39 1 0.000001779 0.000001554 0.000000112 40 1 0.000001487 0.000000561 -0.000000219 41 1 0.000000854 0.000002019 0.000000588 42 1 0.000000112 0.000001478 0.000000573 43 1 -0.000000826 -0.000000473 0.000000027 44 1 -0.000001850 -0.000000925 0.000000146 45 1 -0.000001475 -0.000000556 0.000000147 46 1 0.000002245 -0.000000198 -0.000000709 47 1 0.000002278 -0.000001630 -0.000001304 48 1 0.000001936 -0.000000634 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000079 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= 9.09D-13 DEPred=-3.29D-12 R=-2.76D-01 Trust test=-2.76D-01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.33930160D-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= 2.12427227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 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 0.000332 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.008168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962998 7.947880 6.665250 2 9 0 -2.011083 10.803275 2.889607 3 9 0 2.350956 9.528685 -0.056978 4 8 0 1.107030 8.410718 4.442788 5 7 0 1.133968 11.171158 5.057309 6 7 0 2.182984 10.902017 5.860157 7 7 0 2.700823 12.556713 4.412146 8 7 0 -0.483132 7.355944 6.490743 9 7 0 3.712725 4.224379 12.038959 10 6 0 3.095313 11.757011 5.438364 11 6 0 1.461278 12.153763 4.198994 12 6 0 -0.086786 10.393104 5.138055 13 6 0 -0.044944 9.172887 4.182946 14 6 0 -1.330268 8.308137 4.366307 15 6 0 -1.303700 7.079549 3.447158 16 6 0 -1.463329 7.861030 5.798940 17 6 0 -2.194651 7.256187 8.036049 18 6 0 -0.876011 7.013172 7.769770 19 6 0 2.938058 4.697753 11.320194 20 6 0 0.107446 6.424287 8.696815 21 6 0 -0.142992 6.371739 10.074305 22 6 0 0.779601 5.803410 10.938325 23 6 0 1.975726 5.285342 10.427478 24 6 0 2.242339 5.339903 9.055129 25 6 0 1.310104 5.907322 8.199175 26 6 0 0.061355 9.664369 2.744315 27 6 0 1.175588 9.352830 1.966144 28 6 0 1.266281 9.841960 0.672086 29 6 0 0.287229 10.640502 0.103483 30 6 0 -0.829284 10.957332 0.870815 31 6 0 -0.919818 10.467426 2.162854 32 1 0 4.075932 11.809970 5.889569 33 1 0 0.773124 12.537937 3.458366 34 1 0 0.973119 7.974703 5.303987 35 1 0 -2.195459 8.928493 4.118926 36 1 0 -2.751148 7.051796 8.938646 37 1 0 -1.057062 6.792266 10.479429 38 1 0 0.584392 5.765865 12.003955 39 1 0 3.171276 4.937111 8.667582 40 1 0 1.505713 5.947055 7.133907 41 1 0 1.965772 8.735918 2.374038 42 1 0 0.400672 11.001972 -0.911402 43 1 0 -1.628454 11.578172 0.483445 44 1 0 -0.935190 11.038175 4.903923 45 1 0 -0.171137 10.053156 6.171766 46 1 0 -0.415852 6.478989 3.655758 47 1 0 -2.191638 6.465480 3.611402 48 1 0 -1.283230 7.386165 2.398981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828551 0.000000 3 F 8.713518 5.416117 0.000000 4 O 4.660331 4.226029 4.800531 0.000000 5 N 5.455285 3.837397 5.507695 2.828143 0.000000 6 N 5.988008 5.140440 6.076738 3.061566 1.348124 7 N 7.641772 5.253068 5.409661 4.441890 2.188842 8 N 2.555500 5.214106 7.458251 2.799157 4.384702 9 N 9.343794 12.639402 13.277867 9.056318 10.180922 10 C 7.260707 5.786282 5.976478 4.017726 2.082139 11 C 6.583774 3.949126 5.078962 3.767666 1.345119 12 C 4.072351 2.987754 5.803290 2.416288 1.449872 13 C 4.022128 2.862969 4.883020 1.405511 2.479401 14 C 2.842663 2.978231 5.882737 2.440654 3.840160 15 C 3.723357 3.831108 5.624388 2.928295 5.027532 16 C 1.734083 4.173854 7.184818 2.957710 4.272343 17 C 1.716941 6.253111 9.556353 5.014535 5.939663 18 C 2.539519 6.282456 8.831710 4.117571 5.355960 19 C 8.188668 11.525892 12.374273 8.027297 9.186047 20 C 3.984497 7.575444 9.555078 4.800189 6.068981 21 C 4.696627 8.645701 10.900870 6.118331 7.059412 22 C 6.071653 9.877673 11.715098 7.006944 7.970236 23 C 6.755328 10.156856 11.316827 6.807284 8.011873 24 C 6.293536 9.271121 10.029366 5.656193 7.156437 25 C 4.977570 7.949349 9.075335 4.518703 6.132725 26 C 5.240876 2.369222 3.620487 2.355820 2.961563 27 C 6.417428 3.620973 2.346366 2.650668 3.586552 28 C 7.575775 4.072179 1.343947 4.036336 4.584153 29 C 7.801985 3.615414 2.349650 4.947077 5.053608 30 C 6.869135 2.344334 3.607736 4.795158 4.628910 31 C 5.549259 1.353449 4.062862 3.679165 3.618169 32 H 8.066224 6.860391 6.598578 4.739459 3.123442 33 H 6.731370 3.329316 4.889048 4.256115 2.134223 34 H 4.164946 4.768177 5.749195 0.974528 3.209992 35 H 2.834517 2.249450 6.202281 3.358483 4.122523 36 H 2.452789 7.156267 10.634270 6.078235 6.864988 37 H 4.417691 8.637345 11.406947 6.613903 7.305798 38 H 6.771036 10.732349 12.757181 8.027431 8.819021 39 H 7.120631 9.729014 9.893100 5.846020 7.486524 40 H 4.918569 7.346074 8.077830 3.670246 5.633978 41 H 6.582422 4.511668 2.585863 2.263387 3.717827 42 H 8.834444 4.505964 2.589251 5.990066 6.015967 43 H 7.292102 2.556656 4.508676 5.761253 5.358812 44 H 4.094411 2.295690 6.139043 3.359589 2.079093 45 H 3.531317 3.836750 6.740421 2.705675 2.048230 46 H 4.207450 4.672387 5.544392 2.582666 5.136414 47 H 3.481162 4.401142 6.593587 3.918719 5.940850 48 H 4.619329 3.528048 4.881540 3.307597 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481122 6.442525 0.000000 9 N 9.225429 11.341075 7.628539 0.000000 10 C 1.319571 1.359510 5.769070 10.034420 0.000000 11 C 2.201634 1.320710 5.661440 11.375816 2.088905 12 C 2.435628 3.602625 3.348313 10.005595 3.475080 13 C 3.281248 4.363719 2.969717 10.016223 4.256170 14 C 4.615489 5.856807 2.477406 10.048803 5.712250 15 C 5.708835 6.853228 3.164354 10.350631 6.722714 16 C 4.748363 6.427503 1.301726 8.885640 6.007487 17 C 6.098383 8.074274 2.308078 7.753208 7.415464 18 C 5.303507 7.402582 1.381215 6.860017 6.611420 19 C 8.299098 10.466167 6.487998 1.157935 9.189874 20 C 5.692499 7.917741 2.466479 5.385866 6.926961 21 C 6.610040 8.854446 3.731791 4.830898 7.808951 22 C 7.331648 9.585885 4.877073 3.508269 8.429559 23 C 7.242266 9.464819 5.082445 2.596089 8.247862 24 C 6.414708 8.593593 4.250728 3.508513 7.415378 25 C 5.583896 7.777537 2.869310 4.832062 6.710284 26 C 3.967564 4.256067 4.434075 11.371737 4.565299 27 C 4.310241 4.309772 5.216407 11.584458 4.639154 28 C 5.374026 4.838992 6.564868 12.913098 5.452540 29 C 6.066430 5.297346 7.223494 13.976989 6.131304 30 C 5.828410 5.249829 6.683817 13.809053 6.074904 31 C 4.846267 4.746944 5.348144 12.568752 5.339782 32 H 2.099642 2.152052 6.401939 9.771801 1.080743 33 H 3.229945 2.150831 6.134048 12.303783 3.150048 34 H 3.215940 4.977464 1.977857 8.181088 4.339081 35 H 5.108566 6.101109 3.321218 10.943594 6.142776 36 H 6.974737 8.973143 3.350915 7.706353 8.280829 37 H 6.980374 9.174009 4.068998 5.637113 8.203855 38 H 8.165893 10.403386 5.836391 3.487674 9.236100 39 H 6.666218 8.740045 4.893269 3.488171 7.546169 40 H 5.160696 7.247333 2.520740 5.647835 6.257578 41 H 4.110011 4.392341 4.984849 10.808169 4.448928 42 H 7.002903 6.004005 8.298577 14.987238 6.939071 43 H 6.625201 5.927468 7.431461 14.701577 6.848152 44 H 3.264343 3.970944 4.034995 10.905946 4.128839 45 H 2.521816 4.196691 2.733869 9.136901 3.756421 46 H 5.583593 6.872010 2.968286 9.612829 6.585096 47 H 6.623977 7.853692 3.464465 10.531274 7.699996 48 H 6.029561 6.830818 4.169363 11.308653 6.893025 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339847 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827350 3.914034 2.551062 1.534592 0.000000 16 C 5.435136 2.956863 2.518773 1.506667 2.483359 17 C 7.216304 4.762532 4.810549 3.914175 4.677918 18 C 6.681244 4.355771 4.268529 3.669720 4.344226 19 C 10.415587 8.933395 8.936746 8.922445 9.254738 20 C 7.408788 5.334229 5.287063 4.936518 5.475363 21 C 8.397902 6.367189 6.524120 6.143329 6.765154 22 C 9.284947 7.447083 7.593971 7.342794 7.879484 23 C 9.286219 7.636831 7.628256 7.536888 7.918250 24 C 8.403618 6.804641 6.607692 6.599923 6.859308 25 C 7.419051 5.607495 5.350716 5.237018 5.548672 26 C 3.205145 2.506590 1.523980 2.531173 3.006436 27 C 3.593392 3.568863 2.536985 3.623738 3.675334 28 C 4.221556 4.698876 3.806982 4.768852 4.683668 29 C 4.521234 5.054504 4.348132 5.121317 5.137275 30 C 4.213656 4.367951 3.843130 4.414485 4.679723 31 C 3.557979 3.090516 2.553823 3.112266 3.643420 32 H 3.132516 4.460999 5.181543 6.618924 7.568534 33 H 1.081515 2.856766 3.538052 4.810386 5.840147 34 H 4.350155 2.645675 1.931018 2.509186 3.071323 35 H 4.876525 2.762284 2.165304 1.092975 2.159884 36 H 8.138728 5.719061 5.868496 4.950109 5.679112 37 H 8.633165 6.514425 6.807160 6.304186 7.042457 38 H 10.123812 8.306768 8.554065 8.274221 8.860555 39 H 8.658663 7.269140 6.956855 7.080161 7.201964 40 H 6.865778 5.127069 4.638825 4.612712 4.771527 41 H 3.907255 3.820871 2.739721 3.875050 3.818978 42 H 5.344872 6.099530 5.431069 6.173096 6.106335 43 H 4.866524 5.044455 4.688200 5.085141 5.396913 44 H 2.735785 1.091203 2.188983 2.810378 4.234228 45 H 3.311972 1.091439 2.178578 2.765566 4.189096 46 H 6.001815 4.198308 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092011 48 H 5.788122 4.239775 2.812163 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608774 5.702087 0.000000 20 C 3.595726 2.535414 1.474241 4.227931 0.000000 21 C 4.715933 3.024242 2.501926 3.721201 1.401056 22 C 5.973091 4.402266 3.774165 2.455043 2.421084 23 C 6.315428 5.195691 4.263943 1.438154 2.789778 24 C 5.539930 4.939388 3.765114 2.454975 2.421166 25 C 4.155723 3.758904 2.487246 3.722103 1.400459 26 C 3.861013 6.236293 5.758706 10.319322 6.777353 27 C 4.886683 7.252460 6.585221 10.595957 7.417494 28 C 6.136733 8.537695 7.935274 11.943196 8.798844 29 C 6.574811 8.974348 8.560525 12.967566 9.573616 30 C 5.854529 8.179442 7.946959 12.750087 9.092427 31 C 4.506642 6.814079 6.585689 11.490396 7.752089 32 H 6.803364 8.041426 7.146060 9.020536 7.255004 33 H 5.688011 7.593402 7.199366 11.312107 8.078439 34 H 2.488810 4.244431 3.228607 7.127000 3.829420 35 H 2.120834 4.259162 4.328748 9.803592 5.703638 36 H 3.488710 1.079882 2.209956 6.601542 2.936633 37 H 4.818121 2.734856 2.724671 4.588557 2.160833 38 H 6.861858 5.068374 4.649395 2.673600 3.405609 39 H 6.185303 5.879637 4.636446 2.673581 3.405819 40 H 3.776327 4.027454 2.685803 4.597539 2.150717 41 H 4.924846 7.180327 6.336995 9.863358 6.983875 42 H 7.639941 10.041090 9.638630 13.992621 10.647019 43 H 6.488367 8.720205 8.631103 13.624549 9.850651 44 H 3.342789 5.069506 4.941379 9.816901 6.063092 45 H 2.571804 3.923416 3.505990 8.053182 4.429691 46 H 2.756896 4.791150 4.173990 8.553660 5.068441 47 H 2.695053 4.494744 4.395777 9.426776 5.581120 48 H 3.437681 5.711753 5.399104 10.229119 6.520882 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038154 9.086512 9.048298 7.955129 6.740199 27 C 8.738869 9.656875 9.422253 8.215550 7.123222 28 C 10.120781 11.042754 10.790448 9.565387 8.493549 29 C 10.854709 11.875761 11.752175 10.585404 9.433424 30 C 10.305478 11.423930 11.461647 10.391024 9.153384 31 C 8.942548 10.082161 10.175568 9.153916 7.886968 32 H 8.055166 8.510846 8.220356 7.432671 6.915586 33 H 9.090210 10.064973 10.129901 9.235477 8.168762 34 H 5.154719 6.041335 5.872652 4.756486 3.573477 35 H 6.798246 8.069779 8.394591 7.545736 6.169674 36 H 2.924838 4.245395 5.261209 5.280062 4.283738 37 H 1.084662 2.135826 3.386933 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326484 9.129820 8.761533 7.499759 6.508692 42 H 11.934001 12.945450 12.795736 11.609587 10.477840 43 H 11.013543 12.184053 12.307462 11.285957 10.016295 44 H 7.009711 8.170513 8.489887 7.733014 6.498129 45 H 5.365019 6.456340 6.741821 6.029378 4.846896 46 H 6.425239 7.410891 7.280153 6.125089 4.893707 47 H 6.780475 7.934129 8.075799 7.110642 5.798396 48 H 7.825586 8.926410 8.915774 7.805200 6.523390 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532907 5.462857 6.244144 7.014323 7.069373 33 H 3.045304 3.540284 3.908305 3.884789 3.429496 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743041 4.022249 4.969786 5.021801 4.066060 36 H 7.287349 8.326452 9.605247 10.008528 9.167151 37 H 8.326573 9.166091 10.530077 11.147927 10.474975 38 H 10.060459 10.675836 12.061956 12.863577 12.365137 39 H 8.191683 8.269862 9.571547 10.685981 10.631892 40 H 5.930693 6.197908 7.548692 8.540492 8.353527 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165891 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746698 3.990779 4.917911 4.969575 4.035308 45 H 3.457258 4.471173 5.688344 6.113848 5.417636 46 H 3.347403 3.694109 4.800151 5.516445 5.289838 47 H 4.007581 4.730948 5.656625 5.990082 5.435398 48 H 2.667841 3.178192 3.938668 4.280929 3.910829 31 32 33 34 35 31 C 0.000000 32 H 6.375606 0.000000 33 H 2.971770 4.165240 0.000000 34 H 4.434365 4.967860 4.926400 0.000000 35 H 2.796747 7.125197 4.719842 3.514822 0.000000 36 H 7.805873 8.862625 8.517729 5.285136 5.201969 37 H 9.093462 8.520081 9.255141 5.683747 6.805542 38 H 11.009750 9.279428 10.905213 7.065383 8.938874 39 H 9.467466 7.468062 9.521535 5.037125 8.088464 40 H 7.143411 6.521363 7.581953 2.782736 5.628300 41 H 3.371846 5.124601 4.129591 3.185814 4.516366 42 H 3.388286 7.772619 4.646803 6.937083 6.028549 43 H 2.134558 7.862566 3.941939 6.556737 4.534205 44 H 2.799902 5.165125 2.693930 3.631330 2.579778 45 H 4.099210 4.604740 3.798461 2.526327 3.094656 46 H 4.288400 7.320205 6.177660 2.623559 3.062939 47 H 4.442002 8.546113 6.759287 3.893364 2.514762 48 H 3.111590 7.776560 5.647268 3.725124 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304625 0.000000 38 H 4.709094 2.464153 0.000000 39 H 6.294480 4.960165 4.302347 0.000000 40 H 4.753778 4.298222 4.959741 2.479162 0.000000 41 H 8.257099 8.866378 10.171761 7.449353 5.535861 42 H 11.070741 12.231011 13.937611 11.671149 9.565579 43 H 9.656032 11.097346 13.092049 11.581071 9.260731 44 H 5.955494 7.009198 8.973118 8.261427 6.070448 45 H 4.829104 5.474871 7.277782 6.601117 4.538458 46 H 5.804362 6.860888 8.438094 6.353209 4.009101 47 H 5.388538 6.968776 8.867397 7.527397 5.132953 48 H 6.710723 8.105400 9.918110 8.070679 5.680561 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485118 5.966895 4.506977 0.000000 45 H 4.552388 7.169274 6.066832 1.778052 0.000000 46 H 3.522594 6.479432 6.126634 4.755398 4.377768 47 H 4.895918 6.910542 6.020043 4.915161 4.848639 48 H 3.518305 5.183456 4.621837 4.442189 4.752210 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358857 0.0722474 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8893413296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000019 0.000022 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3213 2681. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002899 -0.000001304 2 9 -0.000000911 -0.000001350 -0.000000242 3 9 0.000001071 0.000002838 0.000000869 4 8 0.000000273 0.000000805 0.000000155 5 7 -0.000001565 0.000000876 0.000000523 6 7 -0.000002211 0.000001388 0.000001315 7 7 -0.000003014 0.000002133 0.000001438 8 7 0.000000629 -0.000001026 -0.000000028 9 7 0.000001410 0.000001257 0.000000264 10 6 -0.000002632 0.000002079 0.000001829 11 6 -0.000002562 0.000001388 0.000001195 12 6 -0.000001778 -0.000000325 0.000000364 13 6 0.000000172 0.000000129 -0.000000212 14 6 0.000000272 -0.000001365 -0.000000734 15 6 0.000002063 -0.000000787 -0.000000881 16 6 0.000000482 -0.000001295 -0.000001019 17 6 0.000000611 -0.000002724 -0.000001298 18 6 0.000000615 -0.000001649 -0.000000389 19 6 0.000001351 0.000000585 0.000000206 20 6 0.000000649 -0.000000930 -0.000000704 21 6 0.000000210 -0.000001386 -0.000001163 22 6 0.000000147 -0.000000827 -0.000000293 23 6 0.000000863 0.000000299 -0.000000319 24 6 0.000001594 0.000000713 -0.000000269 25 6 0.000000538 0.000000493 -0.000000109 26 6 -0.000000151 0.000000376 0.000000382 27 6 0.000000466 0.000001542 0.000000375 28 6 0.000000519 0.000001789 0.000000727 29 6 0.000000003 0.000001137 0.000000525 30 6 -0.000000450 0.000000121 0.000000056 31 6 -0.000000446 -0.000000321 0.000000220 32 1 -0.000002795 0.000002933 0.000001956 33 1 -0.000002521 0.000000626 0.000001137 34 1 0.000000502 0.000000566 0.000000130 35 1 0.000000101 -0.000001701 -0.000000755 36 1 0.000000007 -0.000003229 -0.000001389 37 1 -0.000000236 -0.000002317 -0.000000855 38 1 0.000000099 -0.000001298 -0.000000508 39 1 0.000001854 0.000001584 0.000000175 40 1 0.000001546 0.000000576 -0.000000129 41 1 0.000000881 0.000001983 0.000000545 42 1 0.000000095 0.000001498 0.000000562 43 1 -0.000000762 -0.000000466 0.000000007 44 1 -0.000001754 -0.000000822 0.000000104 45 1 -0.000001425 -0.000000599 0.000000220 46 1 0.000002202 -0.000000224 -0.000000708 47 1 0.000002198 -0.000001626 -0.000001265 48 1 0.000001897 -0.000000548 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000115 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= 6.64D-11 DEPred=-5.01D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.67751407D-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: 0.49830 0.50170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 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3.14084 D97 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01949 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.878550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963010 7.947851 6.665240 2 9 0 -2.011084 10.803285 2.889613 3 9 0 2.350940 9.528682 -0.056987 4 8 0 1.107020 8.410710 4.442780 5 7 0 1.133983 11.171139 5.057315 6 7 0 2.182984 10.901992 5.860182 7 7 0 2.700865 12.556665 4.412162 8 7 0 -0.483135 7.355951 6.490742 9 7 0 3.712746 4.224433 12.038966 10 6 0 3.095330 11.756969 5.438394 11 6 0 1.461317 12.153730 4.198996 12 6 0 -0.086783 10.393102 5.138054 13 6 0 -0.044949 9.172885 4.182943 14 6 0 -1.330277 8.308141 4.366305 15 6 0 -1.303720 7.079557 3.447150 16 6 0 -1.463335 7.861028 5.798936 17 6 0 -2.194661 7.256161 8.036038 18 6 0 -0.876015 7.013166 7.769765 19 6 0 2.938074 4.697795 11.320199 20 6 0 0.107446 6.424292 8.696812 21 6 0 -0.143007 6.371717 10.074298 22 6 0 0.779591 5.803400 10.938321 23 6 0 1.975736 5.285370 10.427480 24 6 0 2.242362 5.339957 9.055135 25 6 0 1.310122 5.907365 8.199179 26 6 0 0.061347 9.664370 2.744313 27 6 0 1.175577 9.352827 1.966137 28 6 0 1.266269 9.841961 0.672081 29 6 0 0.287219 10.640509 0.103483 30 6 0 -0.829291 10.957342 0.870819 31 6 0 -0.919823 10.467433 2.162856 32 1 0 4.075944 11.809919 5.889612 33 1 0 0.773180 12.537904 3.458353 34 1 0 0.973112 7.974700 5.303982 35 1 0 -2.195466 8.928503 4.118931 36 1 0 -2.751160 7.051758 8.938631 37 1 0 -1.057092 6.792214 10.479418 38 1 0 0.584371 5.765835 12.003948 39 1 0 3.171314 4.937195 8.667592 40 1 0 1.505743 5.947118 7.133913 41 1 0 1.965759 8.735910 2.374028 42 1 0 0.400661 11.001981 -0.911401 43 1 0 -1.628458 11.578188 0.483452 44 1 0 -0.935177 11.038184 4.903918 45 1 0 -0.171143 10.053153 6.171764 46 1 0 -0.415874 6.478991 3.655743 47 1 0 -2.191660 6.465492 3.611396 48 1 0 -1.283254 7.386179 2.398975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828563 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660334 4.226028 4.800531 0.000000 5 N 5.455305 3.837407 5.507698 2.828135 0.000000 6 N 5.988014 5.140450 6.076765 3.061570 1.348124 7 N 7.641794 5.253091 5.409660 4.441872 2.188842 8 N 2.555500 5.214103 7.458250 2.799154 4.384683 9 N 9.343795 12.639390 13.277863 9.056311 10.180874 10 C 7.260717 5.786300 5.976503 4.017720 2.082138 11 C 6.583802 3.949147 5.078946 3.767646 1.345119 12 C 4.072374 2.987754 5.803289 2.416288 1.449872 13 C 4.022137 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882737 2.440653 3.840160 15 C 3.723343 3.831104 5.624387 2.928296 5.027531 16 C 1.734083 4.173855 7.184817 2.957708 4.272341 17 C 1.716941 6.253117 9.556354 5.014538 5.939672 18 C 2.539520 6.282457 8.831710 4.117571 5.355951 19 C 8.188670 11.525882 12.374270 8.027291 9.186002 20 C 3.984497 7.575441 9.555077 4.800187 6.068960 21 C 4.696626 8.645704 10.900877 6.118338 7.059410 22 C 6.071653 9.877673 11.715104 7.006949 7.970222 23 C 6.755329 10.156847 11.316824 6.807279 8.011834 24 C 6.293538 9.271106 10.029355 5.656177 7.156378 25 C 4.977571 7.949335 9.075324 4.518686 6.132671 26 C 5.240882 2.369222 3.620487 2.355820 2.961567 27 C 6.417431 3.620973 2.346366 2.650668 3.586554 28 C 7.575778 4.072179 1.343947 4.036336 4.584157 29 C 7.801990 3.615414 2.349650 4.947077 5.053616 30 C 6.869142 2.344334 3.607736 4.795158 4.628921 31 C 5.549267 1.353449 4.062862 3.679165 3.618178 32 H 8.066228 6.860409 6.598615 4.739457 3.123442 33 H 6.731406 3.329339 4.889004 4.256087 2.134223 34 H 4.164949 4.768175 5.749196 0.974528 3.209976 35 H 2.834518 2.249450 6.202283 3.358483 4.122525 36 H 2.452789 7.156275 10.634271 6.078239 6.865001 37 H 4.417689 8.637356 11.406961 6.613918 7.305819 38 H 6.771035 10.732352 12.757191 8.027440 8.819019 39 H 7.120633 9.728993 9.893080 5.845995 7.486446 40 H 4.918571 7.346054 8.077810 3.670214 5.633903 41 H 6.582424 4.511668 2.585862 2.263387 3.717825 42 H 8.834449 4.505964 2.589252 5.990066 6.015975 43 H 7.292110 2.556656 4.508675 5.761253 5.358824 44 H 4.094449 2.295686 6.139034 3.359589 2.079094 45 H 3.531336 3.836743 6.740423 2.705680 2.048229 46 H 4.207437 4.672383 5.544388 2.582667 5.136410 47 H 3.481140 4.401138 6.593586 3.918719 5.940849 48 H 4.619316 3.528041 4.881540 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481094 6.442498 0.000000 9 N 9.225364 11.340994 7.628539 0.000000 10 C 1.319571 1.359510 5.769039 10.034334 0.000000 11 C 2.201634 1.320710 5.661421 11.375756 2.088905 12 C 2.435627 3.602626 3.348305 10.005572 3.475080 13 C 3.281254 4.363715 2.969713 10.016215 4.256172 14 C 4.615488 5.856805 2.477408 10.048805 5.712249 15 C 5.708838 6.853223 3.164365 10.350651 6.722713 16 C 4.748353 6.427497 1.301726 8.885641 6.007477 17 C 6.098377 8.074280 2.308077 7.753210 7.415459 18 C 5.303485 7.402565 1.381215 6.860018 6.611395 19 C 8.299036 10.466092 6.487998 1.157935 9.189793 20 C 5.692462 7.917705 2.466479 5.385867 6.926918 21 C 6.610022 8.854433 3.731792 4.830898 7.808929 22 C 7.331619 9.585856 4.877074 3.508269 8.429522 23 C 7.242209 9.464755 5.082445 2.596090 8.247791 24 C 6.414630 8.593503 4.250726 3.508514 7.415282 25 C 5.583824 7.777459 2.869308 4.832063 6.710199 26 C 3.967580 4.256072 4.434072 11.371729 4.565314 27 C 4.310263 4.309770 5.216406 11.584452 4.639172 28 C 5.374051 4.838997 6.564867 12.913092 5.452565 29 C 6.066455 5.297363 7.223493 13.976982 6.131333 30 C 5.828431 5.249852 6.683815 13.809043 6.074932 31 C 4.846284 4.746962 5.348141 12.568742 5.339803 32 H 2.099642 2.152052 6.401905 9.771697 1.080743 33 H 3.229944 2.150831 6.134033 12.303730 3.150048 34 H 3.215927 4.977437 1.977854 8.181082 4.339059 35 H 5.108565 6.101116 3.321218 10.943592 6.142779 36 H 6.974734 8.973155 3.350915 7.706356 8.280828 37 H 6.980380 9.174025 4.069000 5.637113 8.203860 38 H 8.165876 10.403372 5.836392 3.487675 9.236077 39 H 6.666119 8.739928 4.893266 3.488172 7.546046 40 H 5.160603 7.247232 2.520737 5.647836 6.257472 41 H 4.110032 4.392327 4.984848 10.808165 4.448940 42 H 7.002929 6.004024 8.298576 14.987231 6.939103 43 H 6.625221 5.927497 7.431459 14.701567 6.848181 44 H 3.264340 3.970947 4.034996 10.905930 4.128838 45 H 2.521809 4.196690 2.733859 9.136883 3.756417 46 H 5.583596 6.871998 2.968300 9.612855 6.585093 47 H 6.623977 7.853688 3.464478 10.531301 7.699994 48 H 6.029569 6.830817 4.169372 11.308673 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754949 2.547338 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956866 2.518774 1.506667 2.483359 17 C 7.216318 4.762547 4.810555 3.914175 4.677912 18 C 6.681236 4.355773 4.268530 3.669721 4.344230 19 C 10.415532 8.933375 8.936738 8.922447 9.254756 20 C 7.408764 5.334223 5.287060 4.936519 5.475373 21 C 8.397899 6.367197 6.524126 6.143332 6.765159 22 C 9.284931 7.447084 7.593974 7.342797 7.879493 23 C 9.286173 7.636814 7.628249 7.536889 7.918266 24 C 8.403548 6.804609 6.607676 6.599924 6.859330 25 C 7.418989 5.607465 5.350700 5.237018 5.548692 26 C 3.205142 2.506589 1.523980 2.531173 3.006434 27 C 3.593377 3.568862 2.536984 3.623738 3.675332 28 C 4.221546 4.698875 3.806982 4.768852 4.683666 29 C 4.521236 5.054502 4.348131 5.121317 5.137273 30 C 4.213668 4.367950 3.843129 4.414485 4.679720 31 C 3.557990 3.090515 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181547 6.618922 7.568535 33 H 1.081515 2.856766 3.538039 4.810385 5.840136 34 H 4.350130 2.645671 1.931017 2.509188 3.071330 35 H 4.876533 2.762283 2.165304 1.092975 2.159884 36 H 8.138748 5.719079 5.868503 4.950108 5.679104 37 H 8.633188 6.514450 6.807175 6.304190 7.042456 38 H 10.123810 8.306777 8.554073 8.274224 8.860561 39 H 8.658569 7.269096 6.956831 7.080161 7.201990 40 H 6.865694 5.127023 4.638798 4.612710 4.771554 41 H 3.907232 3.820871 2.739721 3.875050 3.818978 42 H 5.344874 6.099529 5.431068 6.173095 6.106332 43 H 4.866542 5.044454 4.688199 5.085142 5.396910 44 H 2.735790 1.091203 2.188983 2.810385 4.234232 45 H 3.311973 1.091438 2.178579 2.765563 4.189096 46 H 6.001802 4.198310 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939389 3.765114 2.454975 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236297 5.758707 10.319315 6.777351 27 C 4.886683 7.252462 6.585221 10.595952 7.417493 28 C 6.136732 8.537697 7.935275 11.943191 8.798843 29 C 6.574811 8.974351 8.560526 12.967560 9.573615 30 C 5.854530 8.179447 7.946960 12.750079 9.092425 31 C 4.506643 6.814084 6.585689 11.490388 7.752086 32 H 6.803350 8.041414 7.146028 9.020440 7.254952 33 H 5.688014 7.593424 7.199365 11.312060 8.078423 34 H 2.488810 4.244433 3.228607 7.126994 3.829417 35 H 2.120834 4.259162 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818123 2.734852 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180328 6.336995 9.863354 6.983875 42 H 7.639941 10.041093 9.638631 13.992615 10.647017 43 H 6.488368 8.720210 8.631104 13.624541 9.850649 44 H 3.342802 5.069534 4.941391 9.816887 6.063094 45 H 2.571803 3.923430 3.505991 8.053165 4.429685 46 H 2.756897 4.791145 4.173997 8.553685 5.068455 47 H 2.695053 4.494733 4.395782 9.426801 5.581132 48 H 3.437681 5.711747 5.399108 10.229138 6.520891 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086514 9.048292 7.955115 6.740185 27 C 8.738876 9.656879 9.422249 8.215537 7.123210 28 C 10.120787 11.042759 10.790444 9.565375 8.493537 29 C 10.854714 11.875764 11.752170 10.585391 9.433412 30 C 10.305483 11.423932 11.461641 10.391010 9.153372 31 C 8.942552 10.082162 10.175561 9.153902 7.886955 32 H 8.055134 8.510798 8.220271 7.432561 6.915491 33 H 9.090214 10.064965 10.129863 9.235416 8.168708 34 H 5.154725 6.041338 5.872647 4.756471 3.573460 35 H 6.798245 8.069778 8.394589 7.545733 6.169672 36 H 2.924835 4.245393 5.261211 5.280066 4.283741 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129826 8.761530 7.499747 6.508680 42 H 11.934007 12.945453 12.795731 11.609575 10.477829 43 H 11.013548 12.184054 12.307455 11.285943 10.016283 44 H 7.009727 8.170521 8.489877 7.732990 6.498109 45 H 5.365029 6.456343 6.741806 6.029348 4.846866 46 H 6.425248 7.410905 7.280175 6.125117 4.893734 47 H 6.780477 7.934137 8.075820 7.110673 5.798425 48 H 7.825591 8.926419 8.915790 7.805220 6.523408 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532926 5.462882 6.244178 7.014360 7.069406 33 H 3.045285 3.540247 3.908268 3.884768 3.429493 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021803 4.066062 36 H 7.287353 8.326455 9.605250 10.008532 9.167157 37 H 8.326587 9.166106 10.530091 11.147940 10.474988 38 H 10.060466 10.675846 12.061965 12.863585 12.365143 39 H 8.191662 8.269841 9.571527 10.685961 10.631871 40 H 5.930670 6.197885 7.548671 8.540473 8.353507 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990772 4.917902 4.969565 4.035299 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347400 3.694105 4.800147 5.516440 5.289834 47 H 4.007579 4.730947 5.656623 5.990079 5.435396 48 H 2.667839 3.178191 3.938666 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375630 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967840 4.926373 0.000000 35 H 2.796748 7.125199 4.719852 3.514822 0.000000 36 H 7.805879 8.862615 8.517759 5.285139 5.201969 37 H 9.093474 8.520079 9.255172 5.683761 6.805544 38 H 11.009755 9.279393 10.905218 7.065391 8.938874 39 H 9.467445 7.467923 9.521450 5.037102 8.088460 40 H 7.143390 6.521247 7.581877 2.782703 5.628297 41 H 3.371846 5.124621 4.129548 3.185816 4.516368 42 H 3.388286 7.772660 4.646782 6.937083 6.028551 43 H 2.134558 7.862599 3.941949 6.556737 4.534207 44 H 2.799895 5.165123 2.693939 3.631329 2.579784 45 H 4.099206 4.604735 3.798465 2.526327 3.094648 46 H 4.288396 7.320204 6.177640 2.623570 3.062939 47 H 4.442000 8.546111 6.759281 3.893371 2.514761 48 H 3.111585 7.776569 5.647254 3.725132 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866394 10.171772 7.449332 5.535837 42 H 11.070744 12.231024 13.937619 11.671130 9.565560 43 H 9.656039 11.097358 13.092055 11.581051 9.260713 44 H 5.955526 7.009231 8.973133 8.261391 6.070414 45 H 4.829121 5.474898 7.277793 6.601076 4.538414 46 H 5.804355 6.860890 8.438105 6.353242 4.009136 47 H 5.388523 6.968767 8.867401 7.527437 5.132994 48 H 6.710715 8.105400 9.918117 8.070704 5.680585 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966885 4.506968 0.000000 45 H 4.552392 7.169272 6.066828 1.778052 0.000000 46 H 3.522592 6.479427 6.126630 4.755402 4.377772 47 H 4.895918 6.910539 6.020040 4.915167 4.848637 48 H 3.518307 5.183453 4.621832 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722477 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899354075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000007 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000213 -0.000002909 -0.000001229 2 9 -0.000000993 -0.000001326 -0.000000249 3 9 0.000001032 0.000002863 0.000000897 4 8 0.000000406 0.000000832 0.000000235 5 7 -0.000002003 0.000000961 0.000000580 6 7 -0.000001820 0.000001138 0.000001349 7 7 -0.000003291 0.000002109 0.000001648 8 7 0.000000566 -0.000000912 -0.000000730 9 7 0.000001232 0.000001243 0.000000113 10 6 -0.000002607 0.000002274 0.000001632 11 6 -0.000002237 0.000001447 0.000001119 12 6 -0.000001668 -0.000000457 0.000000288 13 6 -0.000000054 -0.000000006 0.000000003 14 6 0.000000465 -0.000001176 -0.000000527 15 6 0.000001882 -0.000000853 -0.000000868 16 6 0.000000373 -0.000001469 -0.000000816 17 6 0.000000112 -0.000002548 -0.000001127 18 6 0.000000366 -0.000001516 -0.000000585 19 6 0.000001369 0.000000683 0.000000204 20 6 0.000000671 -0.000000909 -0.000000591 21 6 0.000000236 -0.000001408 -0.000000532 22 6 0.000000376 -0.000000832 -0.000000428 23 6 0.000000766 0.000000315 -0.000000317 24 6 0.000001392 0.000000677 -0.000000122 25 6 0.000001237 0.000000134 -0.000000270 26 6 -0.000000058 0.000000393 0.000000239 27 6 0.000000524 0.000001483 0.000000413 28 6 0.000000499 0.000001836 0.000000618 29 6 0.000000061 0.000001147 0.000000475 30 6 -0.000000430 0.000000086 0.000000122 31 6 -0.000000459 -0.000000275 0.000000023 32 1 -0.000002795 0.000002903 0.000001983 33 1 -0.000002520 0.000000724 0.000001168 34 1 0.000000525 0.000000561 0.000000082 35 1 0.000000130 -0.000001750 -0.000000744 36 1 0.000000039 -0.000003252 -0.000001332 37 1 -0.000000257 -0.000002200 -0.000000855 38 1 0.000000090 -0.000001232 -0.000000551 39 1 0.000001800 0.000001522 0.000000141 40 1 0.000001497 0.000000542 -0.000000208 41 1 0.000000861 0.000002009 0.000000590 42 1 0.000000105 0.000001477 0.000000585 43 1 -0.000000812 -0.000000479 0.000000030 44 1 -0.000001809 -0.000000869 0.000000146 45 1 -0.000001436 -0.000000547 0.000000192 46 1 0.000002225 -0.000000202 -0.000000716 47 1 0.000002269 -0.000001618 -0.000001300 48 1 0.000001925 -0.000000614 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000090 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= -5.00D-11 DEPred=-3.88D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.69905369D-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: 0.47797 0.52203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 0.00000 0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A21 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 -0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 0.00000 -0.00000 1.92539 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 0.00000 2.13713 A41 2.15794 0.00000 -0.00000 0.00000 -0.00000 2.15793 A42 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 0.00000 2.10942 A44 2.24753 0.00000 -0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 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2.06793 A73 2.07379 0.00000 -0.00000 0.00000 0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 0.00000 2.12370 A80 2.08063 0.00000 -0.00000 0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 -0.00000 0.00000 -0.00000 2.05549 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 -0.00000 -0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 -0.00000 0.00000 -3.11264 D5 1.23793 -0.00000 0.00000 -0.00000 0.00000 1.23793 D6 -0.88181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.653520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963004 7.947867 6.665243 2 9 0 -2.011084 10.803279 2.889612 3 9 0 2.350946 9.528688 -0.056983 4 8 0 1.107025 8.410712 4.442782 5 7 0 1.133976 11.171145 5.057314 6 7 0 2.182983 10.901999 5.860173 7 7 0 2.700846 12.556684 4.412159 8 7 0 -0.483134 7.355944 6.490741 9 7 0 3.712738 4.224415 12.038964 10 6 0 3.095322 11.756985 5.438384 11 6 0 1.461300 12.153743 4.198998 12 6 0 -0.086785 10.393100 5.138055 13 6 0 -0.044947 9.172884 4.182943 14 6 0 -1.330273 8.308137 4.366304 15 6 0 -1.303709 7.079551 3.447151 16 6 0 -1.463332 7.861027 5.798936 17 6 0 -2.194656 7.256176 8.036043 18 6 0 -0.876013 7.013168 7.769766 19 6 0 2.938068 4.697780 11.320198 20 6 0 0.107445 6.424290 8.696812 21 6 0 -0.142999 6.371732 10.074300 22 6 0 0.779598 5.803411 10.938323 23 6 0 1.975731 5.285360 10.427479 24 6 0 2.242350 5.339930 9.055132 25 6 0 1.310112 5.907341 8.199176 26 6 0 0.061350 9.664370 2.744313 27 6 0 1.175581 9.352830 1.966139 28 6 0 1.266274 9.841964 0.672083 29 6 0 0.287222 10.640509 0.103484 30 6 0 -0.829289 10.957339 0.870818 31 6 0 -0.919821 10.467430 2.162856 32 1 0 4.075938 11.809938 5.889597 33 1 0 0.773156 12.537918 3.458362 34 1 0 0.973116 7.974699 5.303983 35 1 0 -2.195463 8.928495 4.118926 36 1 0 -2.751153 7.051781 8.938638 37 1 0 -1.057075 6.792246 10.479422 38 1 0 0.584384 5.765859 12.003952 39 1 0 3.171294 4.937150 8.667586 40 1 0 1.505725 5.947081 7.133909 41 1 0 1.965765 8.735915 2.374031 42 1 0 0.400664 11.001982 -0.911400 43 1 0 -1.628457 11.578183 0.483451 44 1 0 -0.935183 11.038178 4.903920 45 1 0 -0.171142 10.053150 6.171765 46 1 0 -0.415862 6.478988 3.655748 47 1 0 -2.191648 6.465484 3.611395 48 1 0 -1.283240 7.386171 2.398975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828553 0.000000 3 F 8.713518 5.416117 0.000000 4 O 4.660332 4.226028 4.800531 0.000000 5 N 5.455291 3.837402 5.507696 2.828138 0.000000 6 N 5.988006 5.140445 6.076754 3.061568 1.348124 7 N 7.641779 5.253082 5.409660 4.441879 2.188842 8 N 2.555500 5.214104 7.458252 2.799156 4.384690 9 N 9.343795 12.639393 13.277867 9.056314 10.180890 10 C 7.260707 5.786292 5.976493 4.017722 2.082138 11 C 6.583785 3.949138 5.078953 3.767655 1.345119 12 C 4.072359 2.987753 5.803289 2.416288 1.449873 13 C 4.022131 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978231 5.882737 2.440653 3.840160 15 C 3.723352 3.831107 5.624388 2.928294 5.027531 16 C 1.734083 4.173853 7.184818 2.957709 4.272340 17 C 1.716941 6.253110 9.556353 5.014536 5.939663 18 C 2.539520 6.282454 8.831711 4.117571 5.355952 19 C 8.188670 11.525884 12.374273 8.027293 9.186017 20 C 3.984497 7.575440 9.555079 4.800188 6.068966 21 C 4.696626 8.645698 10.900874 6.118333 7.059404 22 C 6.071653 9.877669 11.715101 7.006946 7.970221 23 C 6.755329 10.156848 11.316827 6.807281 8.011847 24 C 6.293537 9.271112 10.029364 5.656186 7.156403 25 C 4.977570 7.949341 9.075333 4.518695 6.132695 26 C 5.240877 2.369222 3.620487 2.355820 2.961565 27 C 6.417428 3.620973 2.346366 2.650668 3.586553 28 C 7.575775 4.072179 1.343947 4.036336 4.584155 29 C 7.801985 3.615414 2.349650 4.947077 5.053612 30 C 6.869136 2.344334 3.607736 4.795158 4.628916 31 C 5.549260 1.353449 4.062862 3.679165 3.618174 32 H 8.066221 6.860401 6.598600 4.739457 3.123442 33 H 6.731385 3.329330 4.889022 4.256099 2.134223 34 H 4.164947 4.768176 5.749196 0.974528 3.209982 35 H 2.834516 2.249450 6.202281 3.358483 4.122525 36 H 2.452789 7.156267 10.634270 6.078236 6.864988 37 H 4.417690 8.637346 11.406953 6.613909 7.305800 38 H 6.771036 10.732346 12.757186 8.027434 8.819011 39 H 7.120632 9.729003 9.893094 5.846008 7.486482 40 H 4.918570 7.346064 8.077824 3.670232 5.633940 41 H 6.582423 4.511668 2.585862 2.263388 3.717825 42 H 8.834444 4.505964 2.589252 5.990066 6.015971 43 H 7.292103 2.556656 4.508675 5.761253 5.358819 44 H 4.094428 2.295687 6.139037 3.359589 2.079093 45 H 3.531322 3.836744 6.740422 2.705678 2.048229 46 H 4.207445 4.672386 5.544392 2.582666 5.136411 47 H 3.481154 4.401141 6.593587 3.918718 5.940849 48 H 4.619324 3.528046 4.881539 3.307596 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481105 6.442509 0.000000 9 N 9.225386 11.341023 7.628539 0.000000 10 C 1.319571 1.359510 5.769051 10.034364 0.000000 11 C 2.201634 1.320710 5.661429 11.375777 2.088905 12 C 2.435627 3.602626 3.348308 10.005579 3.475080 13 C 3.281251 4.363716 2.969715 10.016218 4.256171 14 C 4.615488 5.856806 2.477407 10.048804 5.712249 15 C 5.708836 6.853225 3.164360 10.350643 6.722713 16 C 4.748355 6.427498 1.301726 8.885641 6.007479 17 C 6.098373 8.074271 2.308077 7.753210 7.415455 18 C 5.303490 7.402568 1.381215 6.860018 6.611402 19 C 8.299057 10.466119 6.487998 1.157935 9.189822 20 C 5.692474 7.917717 2.466479 5.385867 6.926932 21 C 6.610021 8.854430 3.731791 4.830899 7.808930 22 C 7.331623 9.585860 4.877073 3.508269 8.429528 23 C 7.242228 9.464778 5.082445 2.596090 8.247816 24 C 6.414663 8.593542 4.250727 3.508515 7.415323 25 C 5.583856 7.777493 2.869309 4.832063 6.710236 26 C 3.967573 4.256070 4.434074 11.371732 4.565308 27 C 4.310253 4.309771 5.216407 11.584456 4.639165 28 C 5.374041 4.838995 6.564869 12.913096 5.452554 29 C 6.066445 5.297357 7.223494 13.976985 6.131321 30 C 5.828422 5.249843 6.683816 13.809047 6.074921 31 C 4.846277 4.746955 5.348142 12.568745 5.339795 32 H 2.099642 2.152052 6.401919 9.771734 1.080743 33 H 3.229944 2.150831 6.134039 12.303748 3.150048 34 H 3.215931 4.977448 1.977856 8.181085 4.339067 35 H 5.108566 6.101114 3.321218 10.943593 6.142778 36 H 6.974727 8.973142 3.350915 7.706356 8.280820 37 H 6.980366 9.174007 4.068998 5.637113 8.203846 38 H 8.165872 10.403367 5.836391 3.487675 9.236074 39 H 6.666164 8.739981 4.893267 3.488172 7.546102 40 H 5.160648 7.247281 2.520738 5.647836 6.257523 41 H 4.110024 4.392333 4.984850 10.808168 4.448935 42 H 7.002918 6.004017 8.298577 14.987234 6.939090 43 H 6.625213 5.927486 7.431460 14.701570 6.848169 44 H 3.264341 3.970945 4.034996 10.905934 4.128838 45 H 2.521812 4.196690 2.733863 9.136888 3.756418 46 H 5.583594 6.872003 2.968293 9.612843 6.585093 47 H 6.623976 7.853689 3.464472 10.531291 7.699994 48 H 6.029564 6.830817 4.169368 11.308664 6.893027 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339844 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827347 3.914034 2.551062 1.534591 0.000000 16 C 5.435134 2.956863 2.518773 1.506667 2.483359 17 C 7.216307 4.762536 4.810550 3.914175 4.677917 18 C 6.681237 4.355769 4.268529 3.669721 4.344229 19 C 10.415551 8.933381 8.936741 8.922446 9.254748 20 C 7.408771 5.334223 5.287061 4.936519 5.475369 21 C 8.397893 6.367188 6.524121 6.143330 6.765158 22 C 9.284931 7.447079 7.593970 7.342795 7.879490 23 C 9.286189 7.636818 7.628251 7.536888 7.918259 24 C 8.403578 6.804623 6.607684 6.599923 6.859319 25 C 7.419017 5.607479 5.350708 5.237018 5.548682 26 C 3.205143 2.506589 1.523979 2.531173 3.006436 27 C 3.593384 3.568863 2.536984 3.623738 3.675333 28 C 4.221551 4.698875 3.806982 4.768852 4.683668 29 C 4.521235 5.054502 4.348131 5.121316 5.137275 30 C 4.213663 4.367950 3.843129 4.414485 4.679723 31 C 3.557986 3.090515 2.553822 3.112266 3.643420 32 H 3.132516 4.460998 5.181545 6.618923 7.568533 33 H 1.081515 2.856765 3.538044 4.810386 5.840142 34 H 4.350140 2.645673 1.931017 2.509187 3.071326 35 H 4.876530 2.762284 2.165304 1.092975 2.159884 36 H 8.138732 5.719065 5.868498 4.950108 5.679110 37 H 8.633168 6.514432 6.807165 6.304187 7.042458 38 H 10.123801 8.306767 8.554067 8.274222 8.860560 39 H 8.658612 7.269117 6.956843 7.080161 7.201977 40 H 6.865736 5.127047 4.638813 4.612711 4.771540 41 H 3.907242 3.820871 2.739721 3.875050 3.818978 42 H 5.344873 6.099529 5.431068 6.173095 6.106335 43 H 4.866535 5.044454 4.688199 5.085142 5.396913 44 H 2.735787 1.091203 2.188983 2.810383 4.234231 45 H 3.311972 1.091439 2.178578 2.765564 4.189096 46 H 6.001808 4.198309 2.769944 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788119 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024241 2.501925 3.721202 1.401056 22 C 5.973092 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939388 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861013 6.236294 5.758706 10.319318 6.777351 27 C 4.886683 7.252460 6.585221 10.595955 7.417494 28 C 6.136732 8.537695 7.935275 11.943194 8.798845 29 C 6.574810 8.974348 8.560525 12.967563 9.573616 30 C 5.854528 8.179442 7.946958 12.750082 9.092425 31 C 4.506641 6.814079 6.585688 11.490391 7.752086 32 H 6.803354 8.041412 7.146037 9.020474 7.254970 33 H 5.688011 7.593409 7.199362 11.312076 8.078427 34 H 2.488811 4.244432 3.228608 7.126997 3.829419 35 H 2.120834 4.259161 4.328748 9.803592 5.703637 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818121 2.734854 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879638 4.636445 2.673582 3.405819 40 H 3.776327 4.027455 2.685802 4.597540 2.150716 41 H 4.924847 7.180328 6.336996 9.863357 6.983877 42 H 7.639940 10.041090 9.638630 13.992619 10.647018 43 H 6.488366 8.720205 8.631102 13.624544 9.850649 44 H 3.342796 5.069517 4.941384 9.816890 6.063091 45 H 2.571802 3.923418 3.505987 8.053169 4.429685 46 H 2.756897 4.791149 4.173994 8.553674 5.068449 47 H 2.695054 4.494742 4.395782 9.426792 5.581128 48 H 3.437681 5.711752 5.399107 10.229130 6.520887 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038155 9.086511 9.048294 7.955122 6.740193 27 C 8.738872 9.656877 9.422252 8.215545 7.123218 28 C 10.120783 11.042756 10.790446 9.565383 8.493545 29 C 10.854710 11.875761 11.752172 10.585398 9.433420 30 C 10.305478 11.423929 11.461643 10.391017 9.153379 31 C 8.942547 10.082159 10.175562 9.153909 7.886962 32 H 8.055138 8.510808 8.220301 7.432608 6.915533 33 H 9.090205 10.064961 10.129875 9.235442 8.168732 34 H 5.154721 6.041336 5.872649 4.756478 3.573469 35 H 6.798245 8.069778 8.394590 7.545734 6.169673 36 H 2.924836 4.245394 5.261210 5.280064 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155886 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326488 9.129824 8.761533 7.499755 6.508689 42 H 11.934002 12.945450 12.795733 11.609582 10.477837 43 H 11.013543 12.184050 12.307457 11.285950 10.016289 44 H 7.009715 8.170513 8.489879 7.733001 6.498119 45 H 5.365018 6.456336 6.741809 6.029361 4.846879 46 H 6.425245 7.410899 7.280165 6.125103 4.893721 47 H 6.780479 7.934136 8.075812 7.110659 5.798411 48 H 7.825590 8.926415 8.915782 7.805210 6.523399 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532918 5.462872 6.244164 7.014345 7.069393 33 H 3.045293 3.540262 3.908284 3.884777 3.429495 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743042 4.022249 4.969786 5.021801 4.066060 36 H 7.287349 8.326452 9.605247 10.008528 9.167151 37 H 8.326577 9.166097 10.530083 11.147931 10.474978 38 H 10.060460 10.675840 12.061959 12.863578 12.365137 39 H 8.191674 8.269854 9.571540 10.685973 10.631883 40 H 5.930683 6.197900 7.548685 8.540485 8.353519 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746694 3.990775 4.917905 4.969568 4.035302 45 H 3.457257 4.471174 5.688345 6.113846 5.417633 46 H 3.347403 3.694109 4.800151 5.516445 5.289838 47 H 4.007580 4.730947 5.656624 5.990081 5.435397 48 H 2.667840 3.178191 3.938667 4.280928 3.910828 31 32 33 34 35 31 C 0.000000 32 H 6.375620 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967847 4.926384 0.000000 35 H 2.796747 7.125199 4.719849 3.514822 0.000000 36 H 7.805873 8.862611 8.517739 5.285138 5.201968 37 H 9.093464 8.520067 9.255149 5.683753 6.805542 38 H 11.009749 9.279395 10.905206 7.065386 8.938873 39 H 9.467456 7.467986 9.521489 5.037114 8.088462 40 H 7.143402 6.521303 7.581915 2.782722 5.628299 41 H 3.371846 5.124612 4.129566 3.185816 4.516366 42 H 3.388286 7.772644 4.646791 6.937083 6.028549 43 H 2.134558 7.862586 3.941945 6.556737 4.534206 44 H 2.799897 5.165124 2.693934 3.631330 2.579784 45 H 4.099207 4.604737 3.798463 2.526327 3.094653 46 H 4.288400 7.320203 6.177650 2.623564 3.062939 47 H 4.442002 8.546111 6.759284 3.893367 2.514761 48 H 3.111589 7.776563 5.647261 3.725127 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304621 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294483 4.960165 4.302348 0.000000 40 H 4.753780 4.298221 4.959741 2.479162 0.000000 41 H 8.257100 8.866385 10.171766 7.449346 5.535854 42 H 11.070740 12.231015 13.937613 11.671142 9.565573 43 H 9.656032 11.097347 13.092048 11.581062 9.260724 44 H 5.955506 7.009210 8.973120 8.261409 6.070432 45 H 4.829106 5.474878 7.277781 6.601095 4.538437 46 H 5.804361 6.860890 8.438101 6.353225 4.009118 47 H 5.388535 6.968775 8.867403 7.527417 5.132973 48 H 6.710721 8.105401 9.918115 8.070691 5.680572 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485115 5.966888 4.506971 0.000000 45 H 4.552391 7.169273 6.066829 1.778052 0.000000 46 H 3.522594 6.479432 6.126635 4.755402 4.377770 47 H 4.895918 6.910541 6.020042 4.915165 4.848637 48 H 3.518304 5.183455 4.621837 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722476 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899025104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2214 1207. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 4.41D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000002946 -0.000001225 2 9 -0.000000967 -0.000001318 -0.000000268 3 9 0.000001042 0.000002844 0.000000865 4 8 0.000000379 0.000000820 0.000000192 5 7 -0.000001827 0.000000779 0.000000837 6 7 -0.000002218 0.000001474 0.000001101 7 7 -0.000002810 0.000002240 0.000001515 8 7 0.000000583 -0.000000848 -0.000000328 9 7 0.000001314 0.000001271 0.000000176 10 6 -0.000002662 0.000002128 0.000001772 11 6 -0.000002551 0.000001040 0.000001292 12 6 -0.000001472 -0.000000265 0.000000354 13 6 -0.000000038 0.000000086 -0.000000033 14 6 0.000000523 -0.000001157 -0.000000684 15 6 0.000001878 -0.000000850 -0.000000864 16 6 0.000000533 -0.000001556 -0.000000723 17 6 0.000000257 -0.000002688 -0.000001145 18 6 0.000000512 -0.000001487 -0.000000815 19 6 0.000001108 0.000000778 -0.000000022 20 6 0.000000631 -0.000000901 -0.000000603 21 6 0.000000209 -0.000001468 -0.000000757 22 6 0.000000384 -0.000000921 -0.000000440 23 6 0.000000962 0.000000230 -0.000000200 24 6 0.000001440 0.000000770 -0.000000031 25 6 0.000001065 0.000000280 -0.000000208 26 6 -0.000000045 0.000000379 0.000000194 27 6 0.000000469 0.000001468 0.000000450 28 6 0.000000497 0.000001813 0.000000670 29 6 0.000000078 0.000001159 0.000000434 30 6 -0.000000447 0.000000106 0.000000159 31 6 -0.000000462 -0.000000297 0.000000078 32 1 -0.000002763 0.000002947 0.000001970 33 1 -0.000002561 0.000000777 0.000001007 34 1 0.000000500 0.000000559 0.000000112 35 1 0.000000095 -0.000001714 -0.000000749 36 1 0.000000007 -0.000003275 -0.000001371 37 1 -0.000000289 -0.000002306 -0.000000846 38 1 0.000000053 -0.000001315 -0.000000545 39 1 0.000001844 0.000001617 0.000000159 40 1 0.000001549 0.000000596 -0.000000166 41 1 0.000000851 0.000002000 0.000000573 42 1 0.000000106 0.000001484 0.000000575 43 1 -0.000000805 -0.000000461 0.000000029 44 1 -0.000001827 -0.000000894 0.000000136 45 1 -0.000001448 -0.000000547 0.000000145 46 1 0.000002230 -0.000000198 -0.000000707 47 1 0.000002239 -0.000001634 -0.000001290 48 1 0.000001923 -0.000000603 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000098 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= 6.05D-11 DEPred=-2.65D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.37545180D-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: 0.44660 0.55340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.962434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963007 7.947860 6.665242 2 9 0 -2.011084 10.803282 2.889613 3 9 0 2.350943 9.528684 -0.056986 4 8 0 1.107022 8.410711 4.442780 5 7 0 1.133980 11.171142 5.057314 6 7 0 2.182984 10.901995 5.860178 7 7 0 2.700856 12.556676 4.412161 8 7 0 -0.483134 7.355948 6.490742 9 7 0 3.712742 4.224422 12.038965 10 6 0 3.095326 11.756978 5.438390 11 6 0 1.461309 12.153737 4.198997 12 6 0 -0.086784 10.393101 5.138054 13 6 0 -0.044948 9.172885 4.182943 14 6 0 -1.330275 8.308139 4.366305 15 6 0 -1.303715 7.079554 3.447151 16 6 0 -1.463334 7.861028 5.798936 17 6 0 -2.194658 7.256170 8.036041 18 6 0 -0.876014 7.013168 7.769766 19 6 0 2.938071 4.697787 11.320199 20 6 0 0.107446 6.424291 8.696812 21 6 0 -0.143004 6.371722 10.074299 22 6 0 0.779594 5.803403 10.938322 23 6 0 1.975733 5.285365 10.427480 24 6 0 2.242357 5.339946 9.055134 25 6 0 1.310118 5.907355 8.199178 26 6 0 0.061349 9.664370 2.744313 27 6 0 1.175579 9.352828 1.966138 28 6 0 1.266271 9.841962 0.672081 29 6 0 0.287220 10.640508 0.103483 30 6 0 -0.829290 10.957340 0.870818 31 6 0 -0.919822 10.467431 2.162856 32 1 0 4.075940 11.809930 5.889606 33 1 0 0.773169 12.537911 3.458357 34 1 0 0.973115 7.974700 5.303982 35 1 0 -2.195465 8.928499 4.118929 36 1 0 -2.751157 7.051771 8.938635 37 1 0 -1.057085 6.792226 10.479420 38 1 0 0.584376 5.765842 12.003950 39 1 0 3.171306 4.937176 8.667590 40 1 0 1.505736 5.947104 7.133912 41 1 0 1.965762 8.735913 2.374029 42 1 0 0.400662 11.001981 -0.911402 43 1 0 -1.628458 11.578185 0.483451 44 1 0 -0.935180 11.038181 4.903919 45 1 0 -0.171141 10.053152 6.171764 46 1 0 -0.415869 6.478989 3.655746 47 1 0 -2.191655 6.465489 3.611396 48 1 0 -1.283247 7.386175 2.398975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828557 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660333 4.226028 4.800531 0.000000 5 N 5.455298 3.837405 5.507697 2.828137 0.000000 6 N 5.988010 5.140448 6.076760 3.061569 1.348124 7 N 7.641786 5.253087 5.409662 4.441877 2.188842 8 N 2.555499 5.214103 7.458251 2.799155 4.384687 9 N 9.343795 12.639392 13.277866 9.056313 10.180883 10 C 7.260712 5.786296 5.976500 4.017722 2.082138 11 C 6.583793 3.949143 5.078950 3.767651 1.345119 12 C 4.072366 2.987753 5.803289 2.416288 1.449873 13 C 4.022134 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978230 5.882737 2.440653 3.840160 15 C 3.723347 3.831105 5.624388 2.928295 5.027531 16 C 1.734083 4.173854 7.184818 2.957709 4.272341 17 C 1.716941 6.253114 9.556354 5.014537 5.939668 18 C 2.539520 6.282455 8.831711 4.117571 5.355952 19 C 8.188670 11.525883 12.374272 8.027293 9.186011 20 C 3.984497 7.575440 9.555078 4.800188 6.068963 21 C 4.696626 8.645702 10.900877 6.118337 7.059409 22 C 6.071653 9.877672 11.715104 7.006948 7.970224 23 C 6.755329 10.156848 11.316826 6.807281 8.011841 24 C 6.293537 9.271109 10.029359 5.656181 7.156389 25 C 4.977571 7.949337 9.075328 4.518690 6.132681 26 C 5.240879 2.369222 3.620487 2.355820 2.961566 27 C 6.417430 3.620973 2.346366 2.650668 3.586553 28 C 7.575776 4.072179 1.343947 4.036336 4.584156 29 C 7.801987 3.615414 2.349650 4.947077 5.053614 30 C 6.869139 2.344334 3.607736 4.795158 4.628919 31 C 5.549263 1.353449 4.062862 3.679165 3.618176 32 H 8.066224 6.860406 6.598610 4.739459 3.123442 33 H 6.731396 3.329335 4.889013 4.256093 2.134223 34 H 4.164949 4.768175 5.749196 0.974528 3.209978 35 H 2.834517 2.249450 6.202282 3.358483 4.122525 36 H 2.452789 7.156271 10.634271 6.078238 6.864995 37 H 4.417690 8.637353 11.406959 6.613915 7.305813 38 H 6.771036 10.732350 12.757190 8.027439 8.819018 39 H 7.120632 9.728997 9.893086 5.846000 7.486462 40 H 4.918571 7.346058 8.077816 3.670221 5.633918 41 H 6.582424 4.511668 2.585862 2.263387 3.717825 42 H 8.834446 4.505964 2.589252 5.990066 6.015973 43 H 7.292107 2.556656 4.508675 5.761253 5.358822 44 H 4.094438 2.295687 6.139035 3.359589 2.079094 45 H 3.531329 3.836744 6.740423 2.705679 2.048229 46 H 4.207441 4.672385 5.544390 2.582667 5.136411 47 H 3.481147 4.401139 6.593586 3.918719 5.940849 48 H 4.619320 3.528043 4.881539 3.307597 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481099 6.442504 0.000000 9 N 9.225376 11.341009 7.628539 0.000000 10 C 1.319571 1.359510 5.769045 10.034350 0.000000 11 C 2.201634 1.320710 5.661425 11.375767 2.088905 12 C 2.435627 3.602626 3.348306 10.005577 3.475080 13 C 3.281253 4.363717 2.969714 10.016217 4.256173 14 C 4.615488 5.856806 2.477407 10.048805 5.712250 15 C 5.708837 6.853225 3.164363 10.350647 6.722714 16 C 4.748354 6.427498 1.301726 8.885641 6.007478 17 C 6.098375 8.074276 2.308077 7.753210 7.415456 18 C 5.303487 7.402567 1.381215 6.860018 6.611399 19 C 8.299047 10.466106 6.487998 1.157935 9.189808 20 C 5.692468 7.917711 2.466479 5.385867 6.926925 21 C 6.610024 8.854434 3.731792 4.830899 7.808931 22 C 7.331623 9.585860 4.877074 3.508269 8.429527 23 C 7.242219 9.464767 5.082445 2.596090 8.247804 24 C 6.414645 8.593521 4.250726 3.508515 7.415301 25 C 5.583838 7.777474 2.869308 4.832063 6.710216 26 C 3.967577 4.256072 4.434073 11.371731 4.565312 27 C 4.310259 4.309772 5.216407 11.584455 4.639170 28 C 5.374047 4.838998 6.564868 12.913095 5.452561 29 C 6.066451 5.297362 7.223493 13.976984 6.131329 30 C 5.828427 5.249849 6.683816 13.809046 6.074927 31 C 4.846281 4.746960 5.348142 12.568745 5.339800 32 H 2.099642 2.152052 6.401912 9.771717 1.080743 33 H 3.229944 2.150831 6.134036 12.303740 3.150048 34 H 3.215928 4.977443 1.977856 8.181084 4.339063 35 H 5.108566 6.101115 3.321218 10.943593 6.142779 36 H 6.974730 8.973148 3.350915 7.706356 8.280824 37 H 6.980376 9.174019 4.069000 5.637113 8.203857 38 H 8.165877 10.403372 5.836392 3.487675 9.236079 39 H 6.666139 8.739952 4.893266 3.488172 7.546072 40 H 5.160622 7.247253 2.520737 5.647836 6.257494 41 H 4.110028 4.392332 4.984849 10.808167 4.448939 42 H 7.002925 6.004023 8.298577 14.987233 6.939098 43 H 6.625218 5.927493 7.431460 14.701570 6.848177 44 H 3.264341 3.970945 4.034996 10.905933 4.128838 45 H 2.521810 4.196690 2.733861 9.136886 3.756417 46 H 5.583596 6.872002 2.968297 9.612849 6.585095 47 H 6.623977 7.853690 3.464476 10.531296 7.699995 48 H 6.029566 6.830818 4.169370 11.308669 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339843 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956865 2.518774 1.506667 2.483359 17 C 7.216313 4.762541 4.810552 3.914175 4.677915 18 C 6.681237 4.355771 4.268530 3.669721 4.344230 19 C 10.415543 8.933379 8.936740 8.922447 9.254753 20 C 7.408768 5.334223 5.287060 4.936519 5.475371 21 C 8.397898 6.367194 6.524125 6.143332 6.765159 22 C 9.284933 7.447083 7.593973 7.342797 7.879492 23 C 9.286181 7.636817 7.628250 7.536889 7.918263 24 C 8.403562 6.804615 6.607680 6.599923 6.859325 25 C 7.419002 5.607471 5.350704 5.237018 5.548688 26 C 3.205143 2.506589 1.523979 2.531173 3.006435 27 C 3.593381 3.568862 2.536984 3.623738 3.675333 28 C 4.221549 4.698875 3.806982 4.768852 4.683667 29 C 4.521236 5.054502 4.348131 5.121317 5.137274 30 C 4.213666 4.367950 3.843129 4.414485 4.679721 31 C 3.557989 3.090515 2.553822 3.112266 3.643418 32 H 3.132516 4.460999 5.181547 6.618924 7.568536 33 H 1.081515 2.856766 3.538042 4.810386 5.840139 34 H 4.350135 2.645672 1.931017 2.509188 3.071329 35 H 4.876532 2.762283 2.165304 1.092975 2.159884 36 H 8.138740 5.719072 5.868500 4.950108 5.679107 37 H 8.633182 6.514444 6.807172 6.304190 7.042457 38 H 10.123808 8.306774 8.554071 8.274224 8.860561 39 H 8.658589 7.269105 6.956836 7.080161 7.201984 40 H 6.865712 5.127032 4.638804 4.612710 4.771548 41 H 3.907237 3.820871 2.739721 3.875050 3.818978 42 H 5.344875 6.099529 5.431068 6.173095 6.106333 43 H 4.866539 5.044454 4.688199 5.085142 5.396911 44 H 2.735788 1.091203 2.188983 2.810384 4.234232 45 H 3.311973 1.091438 2.178579 2.765564 4.189096 46 H 6.001806 4.198310 2.769945 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788118 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774165 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155722 3.758905 2.487245 3.722104 1.400458 26 C 3.861013 6.236296 5.758707 10.319317 6.777351 27 C 4.886683 7.252461 6.585221 10.595954 7.417494 28 C 6.136732 8.537696 7.935275 11.943193 8.798844 29 C 6.574811 8.974349 8.560526 12.967562 9.573615 30 C 5.854529 8.179444 7.946959 12.750081 9.092425 31 C 4.506642 6.814082 6.585689 11.490390 7.752087 32 H 6.803352 8.041413 7.146033 9.020458 7.254961 33 H 5.688013 7.593417 7.199364 11.312069 8.078425 34 H 2.488811 4.244433 3.228608 7.126996 3.829419 35 H 2.120834 4.259162 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818123 2.734852 2.724670 4.588557 2.160833 38 H 6.861859 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776326 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863356 6.983876 42 H 7.639941 10.041091 9.638630 13.992618 10.647018 43 H 6.488367 8.720207 8.631103 13.624543 9.850649 44 H 3.342799 5.069525 4.941388 9.816889 6.063092 45 H 2.571803 3.923424 3.505989 8.053168 4.429685 46 H 2.756897 4.791147 4.173996 8.553680 5.068452 47 H 2.695054 4.494738 4.395782 9.426797 5.581131 48 H 3.437681 5.711750 5.399108 10.229134 6.520890 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038158 9.086514 9.048293 7.955118 6.740188 27 C 8.738875 9.656879 9.422251 8.215540 7.123213 28 C 10.120786 11.042758 10.790445 9.565378 8.493541 29 C 10.854713 11.875763 11.752172 10.585394 9.433416 30 C 10.305481 11.423932 11.461642 10.391013 9.153375 31 C 8.942551 10.082161 10.175562 9.153905 7.886958 32 H 8.055138 8.510805 8.220287 7.432583 6.915510 33 H 9.090212 10.064965 10.129869 9.235428 8.168719 34 H 5.154724 6.041338 5.872648 4.756474 3.573464 35 H 6.798246 8.069779 8.394590 7.545734 6.169672 36 H 2.924835 4.245394 5.261211 5.280066 4.283741 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326491 9.129826 8.761532 7.499751 6.508684 42 H 11.934005 12.945453 12.795733 11.609578 10.477832 43 H 11.013546 12.184053 12.307456 11.285946 10.016286 44 H 7.009723 8.170519 8.489878 7.732995 6.498112 45 H 5.365025 6.456341 6.741808 6.029354 4.846872 46 H 6.425246 7.410902 7.280171 6.125110 4.893728 47 H 6.780478 7.934137 8.075817 7.110667 5.798420 48 H 7.825591 8.926417 8.915786 7.805215 6.523404 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532924 5.462879 6.244174 7.014354 7.069401 33 H 3.045289 3.540255 3.908276 3.884773 3.429495 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743042 4.022250 4.969787 5.021802 4.066061 36 H 7.287351 8.326454 9.605249 10.008530 9.167154 37 H 8.326583 9.166103 10.530089 11.147937 10.474984 38 H 10.060465 10.675844 12.061964 12.863583 12.365141 39 H 8.191667 8.269847 9.571532 10.685966 10.631876 40 H 5.930675 6.197891 7.548677 8.540478 8.353512 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746693 3.990773 4.917903 4.969566 4.035300 45 H 3.457257 4.471174 5.688345 6.113846 5.417633 46 H 3.347402 3.694108 4.800149 5.516443 5.289836 47 H 4.007580 4.730947 5.656623 5.990080 5.435396 48 H 2.667839 3.178191 3.938666 4.280927 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375626 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967844 4.926378 0.000000 35 H 2.796747 7.125199 4.719851 3.514823 0.000000 36 H 7.805876 8.862613 8.517749 5.285139 5.201968 37 H 9.093471 8.520076 9.255163 5.683759 6.805544 38 H 11.009754 9.279397 10.905215 7.065390 8.938874 39 H 9.467450 7.467952 9.521467 5.037107 8.088461 40 H 7.143395 6.521271 7.581893 2.782710 5.628297 41 H 3.371846 5.124619 4.129557 3.185816 4.516367 42 H 3.388286 7.772655 4.646787 6.937083 6.028550 43 H 2.134558 7.862594 3.941948 6.556737 4.534207 44 H 2.799896 5.165123 2.693936 3.631329 2.579784 45 H 4.099206 4.604735 3.798464 2.526327 3.094651 46 H 4.288398 7.320206 6.177646 2.623568 3.062939 47 H 4.442000 8.546112 6.759283 3.893370 2.514761 48 H 3.111586 7.776567 5.647257 3.725130 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866391 10.171771 7.449338 5.535844 42 H 11.070742 12.231021 13.937618 11.671135 9.565565 43 H 9.656035 11.097354 13.092053 11.581056 9.260717 44 H 5.955516 7.009223 8.973129 8.261398 6.070421 45 H 4.829114 5.474891 7.277789 6.601084 4.538423 46 H 5.804358 6.860890 8.438103 6.353235 4.009128 47 H 5.388529 6.968771 8.867402 7.527429 5.132986 48 H 6.710718 8.105400 9.918116 8.070698 5.680579 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966886 4.506970 0.000000 45 H 4.552392 7.169273 6.066828 1.778052 0.000000 46 H 3.522594 6.479429 6.126632 4.755402 4.377771 47 H 4.895918 6.910539 6.020040 4.915166 4.848637 48 H 3.518306 5.183454 4.621834 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358855 0.0722477 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8898384191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2370 52. 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 2916 914. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000002908 -0.000001219 2 9 -0.000000976 -0.000001323 -0.000000266 3 9 0.000001027 0.000002861 0.000000889 4 8 0.000000418 0.000000861 0.000000210 5 7 -0.000002009 0.000000661 0.000000866 6 7 -0.000002081 0.000001456 0.000001102 7 7 -0.000002806 0.000002158 0.000001695 8 7 0.000000620 -0.000000949 -0.000000440 9 7 0.000001304 0.000001258 0.000000171 10 6 -0.000002623 0.000002215 0.000001636 11 6 -0.000002503 0.000001180 0.000001256 12 6 -0.000001400 -0.000000258 0.000000286 13 6 -0.000000072 -0.000000003 0.000000005 14 6 0.000000508 -0.000001136 -0.000000637 15 6 0.000001848 -0.000000858 -0.000000869 16 6 0.000000425 -0.000001496 -0.000000767 17 6 0.000000250 -0.000002621 -0.000001138 18 6 0.000000485 -0.000001516 -0.000000703 19 6 0.000001178 0.000000749 0.000000035 20 6 0.000000624 -0.000000917 -0.000000545 21 6 0.000000211 -0.000001384 -0.000000778 22 6 0.000000319 -0.000000829 -0.000000423 23 6 0.000000968 0.000000212 -0.000000189 24 6 0.000001404 0.000000714 -0.000000151 25 6 0.000001063 0.000000216 -0.000000233 26 6 -0.000000035 0.000000384 0.000000181 27 6 0.000000483 0.000001466 0.000000461 28 6 0.000000523 0.000001818 0.000000617 29 6 0.000000066 0.000001161 0.000000463 30 6 -0.000000449 0.000000091 0.000000154 31 6 -0.000000483 -0.000000272 0.000000042 32 1 -0.000002804 0.000002921 0.000001963 33 1 -0.000002613 0.000000811 0.000001007 34 1 0.000000482 0.000000544 0.000000101 35 1 0.000000115 -0.000001729 -0.000000750 36 1 0.000000030 -0.000003253 -0.000001364 37 1 -0.000000245 -0.000002247 -0.000000843 38 1 0.000000074 -0.000001256 -0.000000514 39 1 0.000001835 0.000001551 0.000000145 40 1 0.000001526 0.000000552 -0.000000176 41 1 0.000000856 0.000002003 0.000000584 42 1 0.000000111 0.000001485 0.000000573 43 1 -0.000000809 -0.000000468 0.000000032 44 1 -0.000001842 -0.000000892 0.000000135 45 1 -0.000001466 -0.000000573 0.000000178 46 1 0.000002247 -0.000000205 -0.000000703 47 1 0.000002264 -0.000001623 -0.000001293 48 1 0.000001927 -0.000000611 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -4.37D-11 DEPred=-1.96D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.46326430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 0.00000 0.00000 0.00000 1.86855 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D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.784835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963004 7.947866 6.665242 2 9 0 -2.011086 10.803278 2.889612 3 9 0 2.350948 9.528693 -0.056983 4 8 0 1.107024 8.410712 4.442781 5 7 0 1.133974 11.171142 5.057317 6 7 0 2.182980 10.901995 5.860178 7 7 0 2.700848 12.556680 4.412166 8 7 0 -0.483134 7.355942 6.490738 9 7 0 3.712741 4.224422 12.038964 10 6 0 3.095320 11.756980 5.438391 11 6 0 1.461301 12.153741 4.199002 12 6 0 -0.086788 10.393099 5.138055 13 6 0 -0.044948 9.172883 4.182943 14 6 0 -1.330273 8.308135 4.366302 15 6 0 -1.303708 7.079549 3.447149 16 6 0 -1.463333 7.861024 5.798934 17 6 0 -2.194656 7.256176 8.036042 18 6 0 -0.876014 7.013167 7.769764 19 6 0 2.938070 4.697785 11.320198 20 6 0 0.107445 6.424290 8.696811 21 6 0 -0.142994 6.371741 10.074300 22 6 0 0.779603 5.803422 10.938323 23 6 0 1.975732 5.285363 10.427478 24 6 0 2.242346 5.339923 9.055129 25 6 0 1.310108 5.907333 8.199174 26 6 0 0.061350 9.664370 2.744313 27 6 0 1.175581 9.352832 1.966139 28 6 0 1.266274 9.841967 0.672083 29 6 0 0.287222 10.640512 0.103485 30 6 0 -0.829289 10.957341 0.870819 31 6 0 -0.919822 10.467430 2.162856 32 1 0 4.075935 11.809932 5.889606 33 1 0 0.773158 12.537916 3.458365 34 1 0 0.973115 7.974698 5.303981 35 1 0 -2.195464 8.928492 4.118924 36 1 0 -2.751153 7.051782 8.938637 37 1 0 -1.057067 6.792262 10.479423 38 1 0 0.584393 5.765878 12.003953 39 1 0 3.171288 4.937137 8.667583 40 1 0 1.505718 5.947066 7.133906 41 1 0 1.965766 8.735917 2.374030 42 1 0 0.400665 11.001986 -0.911399 43 1 0 -1.628458 11.578185 0.483452 44 1 0 -0.935185 11.038177 4.903919 45 1 0 -0.171146 10.053148 6.171764 46 1 0 -0.415861 6.478987 3.655746 47 1 0 -2.191646 6.465482 3.611392 48 1 0 -1.283238 7.386170 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828551 0.000000 3 F 8.713518 5.416117 0.000000 4 O 4.660331 4.226028 4.800531 0.000000 5 N 5.455288 3.837404 5.507697 2.828137 0.000000 6 N 5.988001 5.140447 6.076756 3.061567 1.348124 7 N 7.641776 5.253085 5.409660 4.441877 2.188842 8 N 2.555500 5.214103 7.458252 2.799156 4.384689 9 N 9.343795 12.639391 13.277865 9.056312 10.180883 10 C 7.260703 5.786294 5.976494 4.017720 2.082139 11 C 6.583783 3.949142 5.078952 3.767653 1.345119 12 C 4.072356 2.987753 5.803289 2.416288 1.449872 13 C 4.022130 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978231 5.882737 2.440653 3.840160 15 C 3.723353 3.831108 5.624389 2.928294 5.027531 16 C 1.734083 4.173852 7.184818 2.957709 4.272339 17 C 1.716941 6.253109 9.556353 5.014535 5.939658 18 C 2.539520 6.282453 8.831711 4.117571 5.355948 19 C 8.188670 11.525882 12.374272 8.027292 9.186011 20 C 3.984497 7.575439 9.555078 4.800188 6.068961 21 C 4.696627 8.645694 10.900870 6.118329 7.059392 22 C 6.071653 9.877665 11.715098 7.006942 7.970210 23 C 6.755328 10.156847 11.316826 6.807280 8.011841 24 C 6.293536 9.271113 10.029366 5.656188 7.156404 25 C 4.977570 7.949343 9.075335 4.518698 6.132697 26 C 5.240876 2.369222 3.620487 2.355820 2.961566 27 C 6.417428 3.620973 2.346366 2.650668 3.586553 28 C 7.575775 4.072179 1.343947 4.036336 4.584156 29 C 7.801985 3.615414 2.349650 4.947077 5.053613 30 C 6.869135 2.344334 3.607736 4.795158 4.628918 31 C 5.549259 1.353449 4.062862 3.679165 3.618175 32 H 8.066215 6.860404 6.598602 4.739455 3.123442 33 H 6.731384 3.329334 4.889020 4.256097 2.134223 34 H 4.164947 4.768176 5.749196 0.974528 3.209981 35 H 2.834516 2.249450 6.202281 3.358483 4.122526 36 H 2.452789 7.156265 10.634270 6.078235 6.864983 37 H 4.417690 8.637339 11.406947 6.613903 7.305784 38 H 6.771036 10.732340 12.757181 8.027429 8.818995 39 H 7.120631 9.729006 9.893098 5.846012 7.486487 40 H 4.918569 7.346069 8.077830 3.670240 5.633950 41 H 6.582423 4.511668 2.585862 2.263388 3.717825 42 H 8.834444 4.505964 2.589252 5.990066 6.015972 43 H 7.292103 2.556656 4.508675 5.761253 5.358821 44 H 4.094427 2.295686 6.139035 3.359589 2.079093 45 H 3.531318 3.836743 6.740423 2.705679 2.048229 46 H 4.207447 4.672387 5.544393 2.582666 5.136411 47 H 3.481157 4.401141 6.593587 3.918718 5.940849 48 H 4.619325 3.528047 4.881540 3.307596 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481101 6.442506 0.000000 9 N 9.225376 11.341011 7.628539 0.000000 10 C 1.319571 1.359510 5.769047 10.034351 0.000000 11 C 2.201634 1.320710 5.661427 11.375768 2.088905 12 C 2.435627 3.602626 3.348308 10.005576 3.475080 13 C 3.281251 4.363716 2.969715 10.016216 4.256171 14 C 4.615487 5.856806 2.477407 10.048804 5.712248 15 C 5.708835 6.853224 3.164360 10.350643 6.722711 16 C 4.748352 6.427496 1.301726 8.885640 6.007477 17 C 6.098366 8.074266 2.308077 7.753210 7.415448 18 C 5.303484 7.402563 1.381215 6.860018 6.611396 19 C 8.299048 10.466108 6.487998 1.157935 9.189810 20 C 5.692467 7.917710 2.466478 5.385867 6.926924 21 C 6.610006 8.854416 3.731790 4.830899 7.808913 22 C 7.331608 9.585845 4.877072 3.508269 8.429511 23 C 7.242220 9.464768 5.082445 2.596090 8.247806 24 C 6.414662 8.593540 4.250727 3.508515 7.415321 25 C 5.583857 7.777494 2.869309 4.832063 6.710236 26 C 3.967574 4.256071 4.434074 11.371730 4.565309 27 C 4.310255 4.309771 5.216407 11.584454 4.639166 28 C 5.374043 4.838996 6.564869 12.913094 5.452556 29 C 6.066447 5.297359 7.223494 13.976983 6.131324 30 C 5.828424 5.249847 6.683816 13.809045 6.074924 31 C 4.846278 4.746958 5.348142 12.568743 5.339797 32 H 2.099642 2.152052 6.401914 9.771719 1.080743 33 H 3.229944 2.150831 6.134038 12.303740 3.150048 34 H 3.215929 4.977445 1.977856 8.181083 4.339064 35 H 5.108566 6.101115 3.321218 10.943592 6.142779 36 H 6.974720 8.973136 3.350915 7.706356 8.280813 37 H 6.980346 9.173988 4.068997 5.637114 8.203825 38 H 8.165853 10.403346 5.836390 3.487675 9.236052 39 H 6.666169 8.739985 4.893268 3.488172 7.546106 40 H 5.160658 7.247290 2.520740 5.647836 6.257532 41 H 4.110025 4.392331 4.984850 10.808166 4.448935 42 H 7.002921 6.004020 8.298577 14.987233 6.939093 43 H 6.625215 5.927490 7.431460 14.701568 6.848173 44 H 3.264341 3.970945 4.034997 10.905932 4.128838 45 H 2.521812 4.196690 2.733862 9.136885 3.756418 46 H 5.583592 6.872001 2.968292 9.612844 6.585091 47 H 6.623975 7.853689 3.464472 10.531292 7.699993 48 H 6.029563 6.830817 4.169367 11.308664 6.893027 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339843 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827347 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956863 2.518773 1.506667 2.483360 17 C 7.216303 4.762533 4.810549 3.914175 4.677918 18 C 6.681233 4.355767 4.268528 3.669720 4.344230 19 C 10.415543 8.933378 8.936739 8.922446 9.254749 20 C 7.408766 5.334221 5.287060 4.936518 5.475369 21 C 8.397881 6.367181 6.524117 6.143329 6.765159 22 C 9.284918 7.447072 7.593966 7.342794 7.879491 23 C 9.286182 7.636816 7.628250 7.536888 7.918259 24 C 8.403578 6.804625 6.607685 6.599924 6.859318 25 C 7.419019 5.607482 5.350711 5.237019 5.548681 26 C 3.205144 2.506589 1.523979 2.531173 3.006436 27 C 3.593383 3.568862 2.536984 3.623738 3.675334 28 C 4.221551 4.698875 3.806982 4.768852 4.683668 29 C 4.521237 5.054502 4.348131 5.121317 5.137276 30 C 4.213666 4.367949 3.843129 4.414485 4.679724 31 C 3.557988 3.090514 2.553822 3.112266 3.643421 32 H 3.132516 4.460998 5.181544 6.618922 7.568532 33 H 1.081515 2.856766 3.538044 4.810387 5.840143 34 H 4.350138 2.645673 1.931017 2.509187 3.071325 35 H 4.876532 2.762284 2.165304 1.092975 2.159884 36 H 8.138728 5.719062 5.868496 4.950108 5.679112 37 H 8.633152 6.514420 6.807158 6.304185 7.042460 38 H 10.123785 8.306757 8.554061 8.274221 8.860562 39 H 8.658616 7.269122 6.956847 7.080162 7.201976 40 H 6.865744 5.127056 4.638820 4.612713 4.771537 41 H 3.907240 3.820871 2.739721 3.875050 3.818978 42 H 5.344875 6.099528 5.431068 6.173096 6.106336 43 H 4.866538 5.044453 4.688199 5.085142 5.396914 44 H 2.735788 1.091203 2.188984 2.810384 4.234232 45 H 3.311973 1.091439 2.178579 2.765564 4.189095 46 H 6.001808 4.198309 2.769944 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169613 1.092012 48 H 5.788120 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024241 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539930 4.939388 3.765113 2.454976 2.421166 25 C 4.155723 3.758903 2.487245 3.722104 1.400458 26 C 3.861013 6.236293 5.758705 10.319316 6.777350 27 C 4.886683 7.252460 6.585221 10.595953 7.417494 28 C 6.136732 8.537695 7.935274 11.943192 8.798844 29 C 6.574810 8.974347 8.560525 12.967561 9.573615 30 C 5.854528 8.179442 7.946958 12.750080 9.092424 31 C 4.506641 6.814078 6.585687 11.490389 7.752086 32 H 6.803351 8.041405 7.146030 9.020460 7.254961 33 H 5.688011 7.593407 7.199360 11.312069 8.078423 34 H 2.488811 4.244432 3.228607 7.126996 3.829418 35 H 2.120834 4.259161 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209955 6.601545 2.936633 37 H 4.818120 2.734855 2.724670 4.588557 2.160833 38 H 6.861857 5.068374 4.649395 2.673600 3.405609 39 H 6.185303 5.879637 4.636445 2.673582 3.405819 40 H 3.776327 4.027453 2.685802 4.597540 2.150716 41 H 4.924847 7.180328 6.336996 9.863356 6.983876 42 H 7.639941 10.041089 9.638630 13.992617 10.647017 43 H 6.488366 8.720204 8.631101 13.624542 9.850648 44 H 3.342797 5.069516 4.941384 9.816888 6.063090 45 H 2.571800 3.923414 3.505984 8.053167 4.429683 46 H 2.756897 4.791151 4.173995 8.553674 5.068449 47 H 2.695054 4.494744 4.395783 9.426793 5.581129 48 H 3.437681 5.711753 5.399107 10.229130 6.520888 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038151 9.086507 9.048292 7.955124 6.740195 27 C 8.738868 9.656873 9.422250 8.215547 7.123221 28 C 10.120780 11.042752 10.790445 9.565385 8.493548 29 C 10.854706 11.875757 11.752171 10.585400 9.433422 30 C 10.305474 11.423925 11.461641 10.391019 9.153381 31 C 8.942543 10.082155 10.175561 9.153910 7.886964 32 H 8.055119 8.510788 8.220288 7.432604 6.915532 33 H 9.090195 10.064951 10.129870 9.235443 8.168734 34 H 5.154717 6.041333 5.872647 4.756480 3.573472 35 H 6.798244 8.069777 8.394589 7.545735 6.169674 36 H 2.924838 4.245396 5.261210 5.280063 4.283738 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326485 9.129821 8.761532 7.499757 6.508692 42 H 11.933998 12.945447 12.795732 11.609584 10.477839 43 H 11.013539 12.184046 12.307456 11.285951 10.016291 44 H 7.009709 8.170507 8.489877 7.733004 6.498123 45 H 5.365010 6.456329 6.741807 6.029364 4.846884 46 H 6.425247 7.410901 7.280166 6.125102 4.893719 47 H 6.780482 7.934139 8.075813 7.110657 5.798409 48 H 7.825590 8.926416 8.915782 7.805209 6.523398 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532920 5.462873 6.244167 7.014348 7.069396 33 H 3.045293 3.540261 3.908282 3.884777 3.429497 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743042 4.022249 4.969786 5.021801 4.066060 36 H 7.287348 8.326452 9.605247 10.008528 9.167150 37 H 8.326571 9.166091 10.530077 11.147925 10.474971 38 H 10.060455 10.675835 12.061954 12.863573 12.365131 39 H 8.191677 8.269858 9.571544 10.685977 10.631886 40 H 5.930689 6.197906 7.548691 8.540491 8.353525 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746693 3.990773 4.917903 4.969566 4.035300 45 H 3.457257 4.471174 5.688345 6.113846 5.417632 46 H 3.347403 3.694109 4.800152 5.516446 5.289839 47 H 4.007581 4.730948 5.656625 5.990082 5.435398 48 H 2.667841 3.178191 3.938668 4.280930 3.910830 31 32 33 34 35 31 C 0.000000 32 H 6.375623 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967843 4.926382 0.000000 35 H 2.796747 7.125199 4.719851 3.514822 0.000000 36 H 7.805872 8.862602 8.517736 5.285137 5.201968 37 H 9.093458 8.520043 9.255135 5.683748 6.805540 38 H 11.009743 9.279370 10.905192 7.065381 8.938871 39 H 9.467460 7.467989 9.521493 5.037118 8.088463 40 H 7.143408 6.521311 7.581923 2.782729 5.628300 41 H 3.371846 5.124613 4.129563 3.185816 4.516366 42 H 3.388286 7.772648 4.646791 6.937083 6.028549 43 H 2.134558 7.862589 3.941948 6.556737 4.534206 44 H 2.799895 5.165124 2.693934 3.631330 2.579785 45 H 4.099206 4.604737 3.798463 2.526329 3.094652 46 H 4.288401 7.320201 6.177650 2.623563 3.062939 47 H 4.442003 8.546109 6.759286 3.893367 2.514761 48 H 3.111590 7.776563 5.647262 3.725127 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304625 0.000000 38 H 4.709095 2.464153 0.000000 39 H 6.294481 4.960165 4.302348 0.000000 40 H 4.753778 4.298221 4.959741 2.479162 0.000000 41 H 8.257100 8.866380 10.171761 7.449350 5.535860 42 H 11.070740 12.231009 13.937608 11.671146 9.565579 43 H 9.656031 11.097341 13.092042 11.581066 9.260729 44 H 5.955505 7.009200 8.973112 8.261414 6.070441 45 H 4.829101 5.474865 7.277771 6.601102 4.538447 46 H 5.804363 6.860893 8.438103 6.353223 4.009114 47 H 5.388537 6.968780 8.867407 7.527414 5.132968 48 H 6.710722 8.105402 9.918116 8.070690 5.680571 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966886 4.506969 0.000000 45 H 4.552392 7.169272 6.066828 1.778052 0.000000 46 H 3.522595 6.479433 6.126636 4.755402 4.377769 47 H 4.895918 6.910542 6.020044 4.915166 4.848637 48 H 3.518304 5.183457 4.621838 4.442190 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722477 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8900888226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000009 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2824 1535. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 -0.000002929 -0.000001233 2 9 -0.000000955 -0.000001326 -0.000000284 3 9 0.000001053 0.000002844 0.000000855 4 8 0.000000414 0.000000813 0.000000199 5 7 -0.000001704 0.000000802 0.000000849 6 7 -0.000002225 0.000001414 0.000001061 7 7 -0.000002817 0.000002241 0.000001578 8 7 0.000000534 -0.000000856 -0.000000393 9 7 0.000001309 0.000001239 0.000000179 10 6 -0.000002662 0.000002146 0.000001783 11 6 -0.000002689 0.000001048 0.000001227 12 6 -0.000001462 -0.000000235 0.000000348 13 6 -0.000000070 0.000000081 -0.000000056 14 6 0.000000511 -0.000001159 -0.000000661 15 6 0.000001868 -0.000000839 -0.000000854 16 6 0.000000516 -0.000001554 -0.000000733 17 6 0.000000205 -0.000002654 -0.000001133 18 6 0.000000508 -0.000001485 -0.000000812 19 6 0.000001000 0.000000870 -0.000000123 20 6 0.000000642 -0.000000894 -0.000000600 21 6 0.000000204 -0.000001480 -0.000000649 22 6 0.000000486 -0.000000957 -0.000000485 23 6 0.000001009 0.000000192 -0.000000171 24 6 0.000001409 0.000000752 0.000000099 25 6 0.000001161 0.000000252 -0.000000233 26 6 -0.000000041 0.000000392 0.000000170 27 6 0.000000472 0.000001474 0.000000454 28 6 0.000000487 0.000001810 0.000000700 29 6 0.000000073 0.000001165 0.000000420 30 6 -0.000000445 0.000000101 0.000000165 31 6 -0.000000474 -0.000000303 0.000000095 32 1 -0.000002761 0.000002945 0.000001969 33 1 -0.000002533 0.000000777 0.000001024 34 1 0.000000501 0.000000564 0.000000117 35 1 0.000000103 -0.000001723 -0.000000744 36 1 0.000000015 -0.000003275 -0.000001359 37 1 -0.000000301 -0.000002292 -0.000000848 38 1 0.000000036 -0.000001308 -0.000000564 39 1 0.000001821 0.000001621 0.000000141 40 1 0.000001540 0.000000599 -0.000000182 41 1 0.000000849 0.000002006 0.000000572 42 1 0.000000104 0.000001480 0.000000574 43 1 -0.000000809 -0.000000464 0.000000024 44 1 -0.000001832 -0.000000909 0.000000147 45 1 -0.000001440 -0.000000542 0.000000154 46 1 0.000002229 -0.000000203 -0.000000710 47 1 0.000002245 -0.000001632 -0.000001297 48 1 0.000001927 -0.000000611 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001243 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 0.000000083 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= -8.64D-12 DEPred=-3.78D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.69285141D-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= 2.12427242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23793 0.00000 0.00000 -0.00001 -0.00001 1.23791 D6 -0.88181 -0.00000 0.00000 -0.00002 -0.00002 -0.88182 D7 -2.98003 0.00000 0.00000 -0.00002 -0.00002 -2.98005 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00001 0.00001 3.08478 D10 -0.00741 -0.00000 0.00000 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0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.277090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947821 6.665230 2 9 0 -2.011086 10.803296 2.889619 3 9 0 2.350919 9.528672 -0.057000 4 8 0 1.107009 8.410700 4.442769 5 7 0 1.134005 11.171116 5.057319 6 7 0 2.182985 10.901964 5.860210 7 7 0 2.700920 12.556611 4.412178 8 7 0 -0.483138 7.355963 6.490744 9 7 0 3.712768 4.224488 12.038974 10 6 0 3.095352 11.756923 5.438429 11 6 0 1.461370 12.153691 4.198993 12 6 0 -0.086776 10.393101 5.138050 13 6 0 -0.044956 9.172884 4.182938 14 6 0 -1.330289 8.308149 4.366306 15 6 0 -1.303748 7.079570 3.447144 16 6 0 -1.463342 7.861029 5.798935 17 6 0 -2.194672 7.256132 8.036028 18 6 0 -0.876020 7.013161 7.769762 19 6 0 2.938091 4.697839 11.320205 20 6 0 0.107446 6.424299 8.696810 21 6 0 -0.143032 6.371673 10.074290 22 6 0 0.779572 5.803368 10.938315 23 6 0 1.975747 5.285402 10.427483 24 6 0 2.242398 5.340039 9.055145 25 6 0 1.310152 5.907434 8.199187 26 6 0 0.061338 9.664370 2.744308 27 6 0 1.175562 9.352822 1.966128 28 6 0 1.266253 9.841957 0.672072 29 6 0 0.287205 10.640511 0.103480 30 6 0 -0.829299 10.957350 0.870820 31 6 0 -0.919829 10.467440 2.162857 32 1 0 4.075958 11.809865 5.889665 33 1 0 0.773254 12.537864 3.458331 34 1 0 0.973105 7.974700 5.303977 35 1 0 -2.195475 8.928518 4.118940 36 1 0 -2.751174 7.051716 8.938616 37 1 0 -1.057142 6.792120 10.479404 38 1 0 0.584331 5.765763 12.003937 39 1 0 3.171374 4.937325 8.667609 40 1 0 1.505793 5.947225 7.133927 41 1 0 1.965743 8.735899 2.374014 42 1 0 0.400645 11.001984 -0.911405 43 1 0 -1.628464 11.578201 0.483456 44 1 0 -0.935158 11.038197 4.903910 45 1 0 -0.171145 10.053154 6.171760 46 1 0 -0.415906 6.478995 3.655727 47 1 0 -2.191692 6.465512 3.611392 48 1 0 -1.283286 7.386197 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226028 4.800531 0.000000 5 N 5.455333 3.837422 5.507700 2.828126 0.000000 6 N 5.988024 5.140465 6.076801 3.061578 1.348124 7 N 7.641823 5.253123 5.409664 4.441854 2.188841 8 N 2.555499 5.214099 7.458250 2.799150 4.384661 9 N 9.343797 12.639380 13.277861 9.056306 10.180824 10 C 7.260732 5.786324 5.976539 4.017718 2.082138 11 C 6.583840 3.949175 5.078927 3.767623 1.345119 12 C 4.072404 2.987754 5.803287 2.416289 1.449873 13 C 4.022148 2.862968 4.883019 1.405511 2.479399 14 C 2.842660 2.978229 5.882738 2.440653 3.840159 15 C 3.723324 3.831097 5.624386 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957707 4.272339 17 C 1.716941 6.253127 9.556356 5.014542 5.939688 18 C 2.539520 6.282459 8.831712 4.117572 5.355944 19 C 8.188671 11.525873 12.374268 8.027286 9.185956 20 C 3.984498 7.575438 9.555077 4.800186 6.068937 21 C 4.696625 8.645716 10.900893 6.118354 7.059425 22 C 6.071652 9.877680 11.715117 7.006962 7.970223 23 C 6.755330 10.156840 11.316823 6.807275 8.011793 24 C 6.293540 9.271086 10.029338 5.656154 7.156299 25 C 4.977574 7.949315 9.075306 4.518659 6.132594 26 C 5.240891 2.369221 3.620487 2.355820 2.961573 27 C 6.417436 3.620972 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801997 3.615414 2.349650 4.947077 5.053626 30 C 6.869152 2.344334 3.607736 4.795158 4.628934 31 C 5.549278 1.353449 4.062862 3.679164 3.618190 32 H 8.066236 6.860435 6.598668 4.739461 3.123442 33 H 6.731454 3.329370 4.888948 4.256054 2.134222 34 H 4.164955 4.768174 5.749198 0.974528 3.209955 35 H 2.834518 2.249449 6.202287 3.358482 4.122528 36 H 2.452787 7.156287 10.634273 6.078244 6.865022 37 H 4.417687 8.637383 11.406990 6.613949 7.305871 38 H 6.771034 10.732368 12.757214 8.027462 8.819041 39 H 7.120636 9.728961 9.893049 5.845957 7.486336 40 H 4.918576 7.346021 8.077774 3.670159 5.633788 41 H 6.582428 4.511668 2.585862 2.263388 3.717821 42 H 8.834455 4.505964 2.589252 5.990066 6.015986 43 H 7.292122 2.556657 4.508675 5.761253 5.358840 44 H 4.094499 2.295685 6.139022 3.359589 2.079095 45 H 3.531364 3.836736 6.740426 2.705687 2.048227 46 H 4.207419 4.672377 5.544384 2.582671 5.136408 47 H 3.481109 4.401131 6.593585 3.918721 5.940848 48 H 4.619298 3.528030 4.881541 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481061 6.442469 0.000000 9 N 9.225294 11.340905 7.628540 0.000000 10 C 1.319571 1.359511 5.769004 10.034240 0.000000 11 C 2.201634 1.320710 5.661398 11.375692 2.088905 12 C 2.435626 3.602627 3.348296 10.005552 3.475080 13 C 3.281262 4.363713 2.969709 10.016208 4.256178 14 C 4.615487 5.856806 2.477410 10.048809 5.712249 15 C 5.708843 6.853221 3.164379 10.350675 6.722717 16 C 4.748341 6.427493 1.301726 8.885642 6.007466 17 C 6.098373 8.074291 2.308076 7.753211 7.415456 18 C 5.303460 7.402547 1.381215 6.860019 6.611368 19 C 8.298970 10.466011 6.487999 1.157935 9.189705 20 C 5.692420 7.917666 2.466478 5.385868 6.926869 21 C 6.610020 8.854436 3.731796 4.830898 7.808922 22 C 7.331603 9.585840 4.877077 3.508269 8.429496 23 C 7.242148 9.464685 5.082446 2.596090 8.247713 24 C 6.414526 8.593387 4.250724 3.508515 7.415158 25 C 5.583725 7.777354 2.869304 4.832063 6.710085 26 C 3.967602 4.256083 4.434070 11.371723 4.565337 27 C 4.310292 4.309773 5.216405 11.584448 4.639199 28 C 5.374085 4.839009 6.564867 12.913088 5.452601 29 C 6.066489 5.297390 7.223492 13.976976 6.131374 30 C 5.828459 5.249886 6.683814 13.809036 6.074970 31 C 4.846306 4.746989 5.348139 12.568735 5.339833 32 H 2.099642 2.152052 6.401866 9.771584 1.080743 33 H 3.229944 2.150831 6.134015 12.303675 3.150048 34 H 3.215911 4.977405 1.977851 8.181078 4.339035 35 H 5.108564 6.101126 3.321217 10.943591 6.142783 36 H 6.974734 8.973173 3.350914 7.706360 8.280830 37 H 6.980416 9.174074 4.069006 5.637112 8.203897 38 H 8.165882 10.403382 5.836396 3.487674 9.236077 39 H 6.665982 8.739768 4.893262 3.488173 7.545880 40 H 5.160464 7.247084 2.520729 5.647836 6.257316 41 H 4.110060 4.392315 4.984848 10.808163 4.448959 42 H 7.002964 6.004054 8.298575 14.987226 6.939147 43 H 6.625249 5.927538 7.431458 14.701559 6.848221 44 H 3.264335 3.970950 4.034998 10.905915 4.128836 45 H 2.521800 4.196688 2.733848 9.136867 3.756409 46 H 5.583604 6.871989 2.968318 9.612886 6.585095 47 H 6.623979 7.853687 3.464495 10.531333 7.699996 48 H 6.029580 6.830819 4.169384 11.308698 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956871 2.518775 1.506668 2.483359 17 C 7.216340 4.762569 4.810563 3.914174 4.677903 18 C 6.681230 4.355778 4.268533 3.669723 4.344236 19 C 10.415474 8.933357 8.936732 8.922451 9.254779 20 C 7.408739 5.334218 5.287059 4.936521 5.475385 21 C 8.397914 6.367221 6.524142 6.143338 6.765164 22 C 9.284929 7.447099 7.593985 7.342803 7.879502 23 C 9.286123 7.636798 7.628244 7.536893 7.918287 24 C 8.403456 6.804566 6.607654 6.599924 6.859359 25 C 7.418905 5.607421 5.350677 5.237017 5.548720 26 C 3.205139 2.506588 1.523979 2.531173 3.006432 27 C 3.593361 3.568861 2.536984 3.623739 3.675331 28 C 4.221535 4.698873 3.806981 4.768853 4.683664 29 C 4.521240 5.054501 4.348131 5.121317 5.137268 30 C 4.213684 4.367949 3.843129 4.414485 4.679715 31 C 3.558005 3.090514 2.553821 3.112266 3.643412 32 H 3.132516 4.460998 5.181555 6.618923 7.568543 33 H 1.081515 2.856767 3.538023 4.810384 5.840123 34 H 4.350099 2.645665 1.931016 2.509191 3.071343 35 H 4.876543 2.762281 2.165304 1.092975 2.159884 36 H 8.138777 5.719105 5.868512 4.950107 5.679092 37 H 8.633245 6.514502 6.807206 6.304200 7.042452 38 H 10.123832 8.306807 8.554093 8.274232 8.860566 39 H 8.658440 7.269031 6.956797 7.080158 7.202026 40 H 6.865569 5.126950 4.638754 4.612706 4.771592 41 H 3.907203 3.820870 2.739721 3.875051 3.818980 42 H 5.344879 6.099527 5.431068 6.173096 6.106328 43 H 4.866567 5.044453 4.688199 5.085142 5.396904 44 H 2.735797 1.091202 2.188984 2.810393 4.234236 45 H 3.311974 1.091438 2.178580 2.765559 4.189095 46 H 6.001790 4.198313 2.769945 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239772 2.812162 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758709 10.319309 6.777350 27 C 4.886683 7.252466 6.585223 10.595948 7.417493 28 C 6.136733 8.537700 7.935276 11.943187 8.798843 29 C 6.574812 8.974356 8.560528 12.967555 9.573614 30 C 5.854531 8.179454 7.946962 12.750073 9.092424 31 C 4.506645 6.814092 6.585692 11.490381 7.752085 32 H 6.803336 8.041402 7.145993 9.020333 7.254893 33 H 5.688020 7.593456 7.199367 11.312010 8.078406 34 H 2.488811 4.244438 3.228609 7.126990 3.829416 35 H 2.120834 4.259161 4.328747 9.803590 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818128 2.734843 2.724670 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185300 5.879644 4.636446 2.673582 3.405819 40 H 3.776323 4.027464 2.685804 4.597539 2.150716 41 H 4.924846 7.180331 6.336997 9.863352 6.983875 42 H 7.639942 10.041097 9.638633 13.992611 10.647017 43 H 6.488370 8.720218 8.631107 13.624534 9.850648 44 H 3.342820 5.069571 4.941408 9.816875 6.063099 45 H 2.571805 3.923453 3.505996 8.053151 4.429682 46 H 2.756897 4.791136 4.174005 8.553714 5.068472 47 H 2.695052 4.494718 4.395788 9.426831 5.581148 48 H 3.437681 5.711739 5.399113 10.229161 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407063 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407331 1.386970 0.000000 26 C 8.038174 9.086525 9.048287 7.955094 6.740164 27 C 8.738891 9.656892 9.422246 8.215517 7.123189 28 C 10.120803 11.042771 10.790441 9.565356 8.493518 29 C 10.854729 11.875775 11.752167 10.585372 9.433394 30 C 10.305497 11.423942 11.461636 10.390991 9.153353 31 C 8.942566 10.082172 10.175555 9.153882 7.886935 32 H 8.055116 8.510760 8.220176 7.432419 6.915364 33 H 9.090237 10.064971 10.129822 9.235334 8.168634 34 H 5.154740 6.041349 5.872642 4.756449 3.573434 35 H 6.798248 8.069780 8.394588 7.545729 6.169667 36 H 2.924828 4.245390 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326508 9.129841 8.761529 7.499728 6.508660 42 H 11.934021 12.945465 12.795728 11.609557 10.477811 43 H 11.013561 12.184064 12.307450 11.285925 10.016265 44 H 7.009760 8.170543 8.489870 7.732957 6.498077 45 H 5.365056 6.456360 6.741794 6.029308 4.846823 46 H 6.425256 7.410919 7.280202 6.125154 4.893770 47 H 6.780476 7.934144 8.075847 7.110717 5.798467 48 H 7.825597 8.926430 8.915810 7.805247 6.523433 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532955 5.462920 6.244228 7.014412 7.069451 33 H 3.045261 3.540200 3.908222 3.884741 3.429491 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743045 4.022254 4.969791 5.021807 4.066065 36 H 7.287361 8.326459 9.605254 10.008538 9.167165 37 H 8.326616 9.166135 10.530120 11.147969 10.475016 38 H 10.060486 10.675867 12.061987 12.863605 12.365162 39 H 8.191628 8.269807 9.571494 10.685929 10.631840 40 H 5.930630 6.197845 7.548634 8.540438 8.353474 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746686 3.990763 4.917891 4.969553 4.035289 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694103 4.800142 5.516434 5.289827 47 H 4.007577 4.730946 5.656621 5.990076 5.435390 48 H 2.667835 3.178191 3.938665 4.280920 3.910816 31 32 33 34 35 31 C 0.000000 32 H 6.375664 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434364 4.967818 4.926339 0.000000 35 H 2.796750 7.125202 4.719866 3.514823 0.000000 36 H 7.805888 8.862607 8.517801 5.285144 5.201967 37 H 9.093503 8.520105 9.255237 5.683788 6.805550 38 H 11.009773 9.279382 10.905248 7.065409 8.938877 39 H 9.467413 7.467734 9.521332 5.037068 8.088454 40 H 7.143355 6.521080 7.581764 2.782648 5.628290 41 H 3.371846 5.124653 4.129492 3.185818 4.516371 42 H 3.388286 7.772718 4.646757 6.937084 6.028555 43 H 2.134559 7.862645 3.941963 6.556737 4.534210 44 H 2.799887 5.165120 2.693951 3.631327 2.579791 45 H 4.099202 4.604726 3.798470 2.526327 3.094638 46 H 4.288390 7.320211 6.177617 2.623587 3.062939 47 H 4.441995 8.546115 6.759274 3.893383 2.514761 48 H 3.111576 7.776586 5.647235 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304596 0.000000 38 H 4.709083 2.464152 0.000000 39 H 6.294495 4.960163 4.302347 0.000000 40 H 4.753795 4.298221 4.959740 2.479161 0.000000 41 H 8.257104 8.866423 10.171795 7.449298 5.535795 42 H 11.070749 12.231053 13.937640 11.671098 9.565527 43 H 9.656048 11.097385 13.092073 11.581021 9.260682 44 H 5.955568 7.009293 8.973171 8.261336 6.070356 45 H 4.829147 5.474955 7.277826 6.601015 4.538341 46 H 5.804343 6.860889 8.438114 6.353289 4.009187 47 H 5.388503 6.968749 8.867399 7.527494 5.133056 48 H 6.710703 8.105399 9.918124 8.070738 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485106 5.966873 4.506960 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522592 6.479420 6.126623 4.755408 4.377778 47 H 4.895920 6.910535 6.020034 4.915174 4.848635 48 H 3.518311 5.183447 4.621822 4.442186 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902067781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000011 -0.000020 0.000024 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2375 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 -0.000002978 -0.000001199 2 9 -0.000001048 -0.000001280 -0.000000239 3 9 0.000000921 0.000002883 0.000000960 4 8 0.000000534 0.000000907 0.000000317 5 7 -0.000002553 0.000000727 0.000000886 6 7 -0.000001747 0.000001435 0.000001303 7 7 -0.000003097 0.000001994 0.000001813 8 7 0.000000713 -0.000000862 -0.000000752 9 7 0.000001268 0.000001253 0.000000134 10 6 -0.000002405 0.000002297 0.000001480 11 6 -0.000002364 0.000001258 0.000001083 12 6 -0.000001120 -0.000000259 0.000000115 13 6 -0.000000245 -0.000000270 0.000000283 14 6 0.000000740 -0.000000808 -0.000000504 15 6 0.000001660 -0.000000984 -0.000000890 16 6 0.000000201 -0.000001547 -0.000000699 17 6 0.000000048 -0.000002568 -0.000001031 18 6 0.000000368 -0.000001478 -0.000000798 19 6 0.000001140 0.000000812 -0.000000012 20 6 0.000000504 -0.000000895 -0.000000421 21 6 0.000000191 -0.000001397 -0.000000512 22 6 0.000000232 -0.000000779 -0.000000487 23 6 0.000001062 0.000000140 -0.000000038 24 6 0.000001248 0.000000800 -0.000000341 25 6 0.000001526 -0.000000012 -0.000000322 26 6 0.000000062 0.000000387 0.000000040 27 6 0.000000510 0.000001384 0.000000539 28 6 0.000000604 0.000001855 0.000000388 29 6 0.000000073 0.000001176 0.000000488 30 6 -0.000000430 0.000000065 0.000000215 31 6 -0.000000507 -0.000000198 -0.000000199 32 1 -0.000002810 0.000002886 0.000002003 33 1 -0.000002569 0.000000897 0.000001090 34 1 0.000000482 0.000000524 0.000000015 35 1 0.000000124 -0.000001773 -0.000000742 36 1 0.000000059 -0.000003281 -0.000001334 37 1 -0.000000242 -0.000002204 -0.000000830 38 1 0.000000036 -0.000001229 -0.000000501 39 1 0.000001868 0.000001536 0.000000117 40 1 0.000001531 0.000000556 -0.000000204 41 1 0.000000834 0.000002010 0.000000629 42 1 0.000000138 0.000001471 0.000000587 43 1 -0.000000840 -0.000000471 0.000000069 44 1 -0.000001909 -0.000000926 0.000000166 45 1 -0.000001551 -0.000000604 0.000000185 46 1 0.000002294 -0.000000184 -0.000000699 47 1 0.000002342 -0.000001605 -0.000001307 48 1 0.000001952 -0.000000659 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000076 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= 2.36D-11 DEPred=-6.28D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.50235931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427223D-03 Quartic linear search produced a step of -0.68533. Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.179091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963006 7.947864 6.665243 2 9 0 -2.011081 10.803286 2.889617 3 9 0 2.350937 9.528677 -0.056989 4 8 0 1.107024 8.410712 4.442782 5 7 0 1.133982 11.171145 5.057310 6 7 0 2.182989 10.901999 5.860169 7 7 0 2.700855 12.556680 4.412151 8 7 0 -0.483135 7.355948 6.490744 9 7 0 3.712739 4.224421 12.038968 10 6 0 3.095330 11.756981 5.438378 11 6 0 1.461307 12.153740 4.198992 12 6 0 -0.086781 10.393103 5.138055 13 6 0 -0.044946 9.172886 4.182944 14 6 0 -1.330273 8.308141 4.366306 15 6 0 -1.303711 7.079554 3.447154 16 6 0 -1.463333 7.861030 5.798938 17 6 0 -2.194659 7.256170 8.036041 18 6 0 -0.876016 7.013167 7.769767 19 6 0 2.938068 4.697785 11.320200 20 6 0 0.107443 6.424289 8.696813 21 6 0 -0.143011 6.371710 10.074299 22 6 0 0.779586 5.803390 10.938322 23 6 0 1.975731 5.285362 10.427481 24 6 0 2.242360 5.339953 9.055137 25 6 0 1.310120 5.907362 8.199181 26 6 0 0.061350 9.664371 2.744314 27 6 0 1.175577 9.352826 1.966137 28 6 0 1.266268 9.841958 0.672080 29 6 0 0.287218 10.640506 0.103483 30 6 0 -0.829290 10.957341 0.870820 31 6 0 -0.919821 10.467433 2.162859 32 1 0 4.075946 11.809934 5.889590 33 1 0 0.773164 12.537915 3.458355 34 1 0 0.973115 7.974700 5.303983 35 1 0 -2.195463 8.928499 4.118928 36 1 0 -2.751159 7.051771 8.938635 37 1 0 -1.057096 6.792206 10.479419 38 1 0 0.584364 5.765822 12.003948 39 1 0 3.171312 4.937191 8.667594 40 1 0 1.505743 5.947118 7.133916 41 1 0 1.965760 8.735909 2.374027 42 1 0 0.400658 11.001978 -0.911402 43 1 0 -1.628458 11.578187 0.483454 44 1 0 -0.935178 11.038182 4.903922 45 1 0 -0.171134 10.053155 6.171766 46 1 0 -0.415866 6.478989 3.655752 47 1 0 -2.191651 6.465489 3.611398 48 1 0 -1.283241 7.386174 2.398978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828556 0.000000 3 F 8.713517 5.416117 0.000000 4 O 4.660334 4.226028 4.800532 0.000000 5 N 5.455300 3.837400 5.507698 2.828138 0.000000 6 N 5.988015 5.140443 6.076757 3.061568 1.348124 7 N 7.641788 5.253079 5.409663 4.441879 2.188842 8 N 2.555499 5.214103 7.458252 2.799157 4.384692 9 N 9.343795 12.639391 13.277869 9.056314 10.180889 10 C 7.260717 5.786289 5.976497 4.017722 2.082138 11 C 6.583794 3.949136 5.078954 3.767654 1.345119 12 C 4.072367 2.987751 5.803291 2.416288 1.449873 13 C 4.022134 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882734 2.440653 3.840161 15 C 3.723348 3.831109 5.624383 2.928292 5.027530 16 C 1.734083 4.173853 7.184817 2.957709 4.272343 17 C 1.716941 6.253113 9.556353 5.014538 5.939674 18 C 2.539520 6.282455 8.831712 4.117573 5.355959 19 C 8.188670 11.525882 12.374275 8.027293 9.186017 20 C 3.984497 7.575440 9.555080 4.800190 6.068971 21 C 4.696626 8.645705 10.900882 6.118341 7.059424 22 C 6.071653 9.877674 11.715109 7.006953 7.970238 23 C 6.755329 10.156848 11.316829 6.807282 8.011848 24 C 6.293538 9.271106 10.029359 5.656179 7.156390 25 C 4.977572 7.949334 9.075327 4.518688 6.132681 26 C 5.240879 2.369221 3.620487 2.355820 2.961564 27 C 6.417429 3.620973 2.346366 2.650669 3.586553 28 C 7.575774 4.072179 1.343947 4.036337 4.584155 29 C 7.801985 3.615414 2.349650 4.947078 5.053612 30 C 6.869137 2.344334 3.607736 4.795158 4.628915 31 C 5.549262 1.353449 4.062862 3.679165 3.618172 32 H 8.066230 6.860399 6.598605 4.739458 3.123442 33 H 6.731394 3.329327 4.889021 4.256097 2.134223 34 H 4.164949 4.768175 5.749197 0.974528 3.209982 35 H 2.834517 2.249451 6.202278 3.358483 4.122527 36 H 2.452788 7.156270 10.634270 6.078239 6.865001 37 H 4.417689 8.637358 11.406966 6.613922 7.305833 38 H 6.771035 10.732354 12.757197 8.027444 8.819035 39 H 7.120633 9.728992 9.893084 5.845996 7.486457 40 H 4.918572 7.346053 8.077811 3.670214 5.633911 41 H 6.582423 4.511668 2.585862 2.263389 3.717827 42 H 8.834444 4.505964 2.589252 5.990066 6.015971 43 H 7.292104 2.556657 4.508675 5.761253 5.358817 44 H 4.094435 2.295685 6.139039 3.359589 2.079094 45 H 3.531334 3.836744 6.740423 2.705678 2.048229 46 H 4.207441 4.672389 5.544388 2.582665 5.136411 47 H 3.481148 4.401143 6.593580 3.918717 5.940849 48 H 4.619321 3.528050 4.881532 3.307594 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481106 6.442511 0.000000 9 N 9.225385 11.341021 7.628539 0.000000 10 C 1.319571 1.359510 5.769053 10.034363 0.000000 11 C 2.201634 1.320710 5.661430 11.375775 2.088905 12 C 2.435627 3.602626 3.348309 10.005577 3.475080 13 C 3.281251 4.363716 2.969715 10.016217 4.256171 14 C 4.615489 5.856806 2.477407 10.048804 5.712250 15 C 5.708835 6.853223 3.164360 10.350643 6.722712 16 C 4.748358 6.427500 1.301726 8.885641 6.007482 17 C 6.098385 8.074283 2.308077 7.753210 7.415466 18 C 5.303498 7.402575 1.381215 6.860018 6.611409 19 C 8.299057 10.466119 6.487998 1.157935 9.189822 20 C 5.692480 7.917723 2.466478 5.385867 6.926938 21 C 6.610044 8.854453 3.731793 4.830898 7.808954 22 C 7.331643 9.585880 4.877074 3.508269 8.429549 23 C 7.242230 9.464780 5.082445 2.596090 8.247818 24 C 6.414647 8.593525 4.250726 3.508514 7.415306 25 C 5.583840 7.777478 2.869307 4.832063 6.710220 26 C 3.967573 4.256069 4.434074 11.371732 4.565308 27 C 4.310255 4.309772 5.216408 11.584456 4.639167 28 C 5.374043 4.838996 6.564869 12.913097 5.452557 29 C 6.066446 5.297357 7.223494 13.976986 6.131322 30 C 5.828421 5.249842 6.683816 13.809046 6.074920 31 C 4.846275 4.746953 5.348142 12.568745 5.339793 32 H 2.099642 2.152052 6.401921 9.771733 1.080743 33 H 3.229944 2.150831 6.134039 12.303746 3.150048 34 H 3.215932 4.977448 1.977856 8.181085 4.339068 35 H 5.108568 6.101115 3.321219 10.943593 6.142780 36 H 6.974742 8.973156 3.350915 7.706358 8.280835 37 H 6.980403 9.174045 4.069001 5.637113 8.203885 38 H 8.165901 10.403397 5.836393 3.487674 9.236106 39 H 6.666134 8.739950 4.893265 3.488172 7.546068 40 H 5.160614 7.247248 2.520735 5.647836 6.257487 41 H 4.110027 4.392335 4.984850 10.808170 4.448939 42 H 7.002919 6.004017 8.298577 14.987235 6.939091 43 H 6.625212 5.927483 7.431460 14.701570 6.848168 44 H 3.264341 3.970946 4.034995 10.905931 4.128838 45 H 2.521810 4.196690 2.733864 9.136885 3.756417 46 H 5.583593 6.872002 2.968292 9.612843 6.585093 47 H 6.623976 7.853688 3.464473 10.531293 7.699994 48 H 6.029562 6.830814 4.169368 11.308664 6.893024 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339843 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827345 3.914035 2.551061 1.534591 0.000000 16 C 5.435136 2.956865 2.518774 1.506667 2.483359 17 C 7.216317 4.762544 4.810554 3.914174 4.677913 18 C 6.681243 4.355774 4.268531 3.669721 4.344227 19 C 10.415551 8.933380 8.936741 8.922446 9.254749 20 C 7.408776 5.334226 5.287062 4.936519 5.475368 21 C 8.397913 6.367202 6.524129 6.143332 6.765154 22 C 9.284948 7.447090 7.593977 7.342797 7.879487 23 C 9.286190 7.636818 7.628251 7.536889 7.918259 24 C 8.403564 6.804612 6.607678 6.599922 6.859322 25 C 7.419003 5.607467 5.350702 5.237016 5.548685 26 C 3.205142 2.506589 1.523979 2.531172 3.006435 27 C 3.593384 3.568864 2.536984 3.623736 3.675329 28 C 4.221550 4.698876 3.806982 4.768850 4.683664 29 C 4.521234 5.054503 4.348131 5.121315 5.137273 30 C 4.213661 4.367949 3.843129 4.414484 4.679723 31 C 3.557983 3.090514 2.553821 3.112266 3.643420 32 H 3.132516 4.460998 5.181545 6.618924 7.568533 33 H 1.081515 2.856766 3.538043 4.810385 5.840139 34 H 4.350140 2.645673 1.931017 2.509186 3.071324 35 H 4.876532 2.762287 2.165305 1.092975 2.159884 36 H 8.138745 5.719075 5.868501 4.950108 5.679105 37 H 8.633202 6.514456 6.807179 6.304192 7.042452 38 H 10.123827 8.306784 8.554077 8.274225 8.860556 39 H 8.658585 7.269098 6.956832 7.080158 7.201982 40 H 6.865705 5.127024 4.638798 4.612708 4.771546 41 H 3.907243 3.820873 2.739721 3.875048 3.818973 42 H 5.344873 6.099529 5.431068 6.173094 6.106332 43 H 4.866532 5.044453 4.688199 5.085141 5.396914 44 H 2.735789 1.091203 2.188983 2.810383 4.234232 45 H 3.311972 1.091438 2.178579 2.765567 4.189097 46 H 6.001807 4.198310 2.769945 2.164907 1.091999 47 H 6.785689 4.710341 3.502143 2.169613 1.092012 48 H 5.788116 4.239774 2.812161 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539929 4.939390 3.765114 2.454975 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861013 6.236296 5.758708 10.319318 6.777352 27 C 4.886682 7.252462 6.585222 10.595956 7.417496 28 C 6.136731 8.537696 7.935276 11.943195 8.798846 29 C 6.574810 8.974348 8.560526 12.967563 9.573617 30 C 5.854528 8.179444 7.946959 12.750082 9.092426 31 C 4.506641 6.814081 6.585689 11.490390 7.752087 32 H 6.803357 8.041425 7.146045 9.020474 7.254977 33 H 5.688013 7.593419 7.199368 11.312075 8.078431 34 H 2.488810 4.244434 3.228609 7.126997 3.829420 35 H 2.120834 4.259162 4.328749 9.803592 5.703638 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734850 2.724671 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185301 5.879640 4.636446 2.673582 3.405819 40 H 3.776325 4.027458 2.685803 4.597539 2.150716 41 H 4.924846 7.180329 6.336998 9.863359 6.983878 42 H 7.639940 10.041090 9.638631 13.992619 10.647019 43 H 6.488366 8.720206 8.631103 13.624543 9.850650 44 H 3.342797 5.069524 4.941388 9.816888 6.063093 45 H 2.571806 3.923430 3.505994 8.053167 4.429688 46 H 2.756895 4.791143 4.173991 8.553674 5.068446 47 H 2.695054 4.494736 4.395779 9.426793 5.581127 48 H 3.437681 5.711748 5.399105 10.229129 6.520886 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086518 9.048294 7.955116 6.740186 27 C 8.738879 9.656884 9.422253 8.215539 7.123212 28 C 10.120791 11.042763 10.790447 9.565377 8.493539 29 C 10.854717 11.875767 11.752173 10.585393 9.433414 30 C 10.305485 11.423935 11.461643 10.391012 9.153373 31 C 8.942554 10.082165 10.175562 9.153903 7.886956 32 H 8.055164 8.510831 8.220304 7.432589 6.915515 33 H 9.090224 10.064977 10.129876 9.235429 8.168719 34 H 5.154729 6.041342 5.872649 4.756472 3.573461 35 H 6.798248 8.069780 8.394590 7.545733 6.169671 36 H 2.924834 4.245393 5.261212 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129832 8.761535 7.499750 6.508683 42 H 11.934009 12.945457 12.795734 11.609577 10.477831 43 H 11.013549 12.184056 12.307457 11.285944 10.016284 44 H 7.009728 8.170522 8.489878 7.732990 6.498107 45 H 5.365034 6.456348 6.741809 6.029349 4.846867 46 H 6.425240 7.410895 7.280165 6.125106 4.893724 47 H 6.780472 7.934131 8.075813 7.110666 5.798418 48 H 7.825587 8.926413 8.915782 7.805211 6.523400 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532918 5.462874 6.244167 7.014346 7.069392 33 H 3.045290 3.540260 3.908281 3.884774 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743041 4.022248 4.969784 5.021800 4.066059 36 H 7.287351 8.326454 9.605248 10.008529 9.167153 37 H 8.326590 9.166110 10.530095 11.147943 10.474990 38 H 10.060470 10.675851 12.061970 12.863589 12.365146 39 H 8.191663 8.269843 9.571529 10.685962 10.631872 40 H 5.930670 6.197886 7.548672 8.540473 8.353507 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746695 3.990776 4.917907 4.969569 4.035302 45 H 3.457257 4.471175 5.688345 6.113847 5.417633 46 H 3.347403 3.694107 4.800149 5.516445 5.289839 47 H 4.007579 4.730943 5.656619 5.990077 5.435396 48 H 2.667838 3.178185 3.938661 4.280925 3.910828 31 32 33 34 35 31 C 0.000000 32 H 6.375619 0.000000 33 H 2.971767 4.165240 0.000000 34 H 4.434364 4.967848 4.926383 0.000000 35 H 2.796746 7.125201 4.719850 3.514822 0.000000 36 H 7.805875 8.862626 8.517751 5.285140 5.201969 37 H 9.093477 8.520109 9.255180 5.683765 6.805547 38 H 11.009758 9.279430 10.905230 7.065395 8.938877 39 H 9.467446 7.467948 9.521464 5.037103 8.088459 40 H 7.143390 6.521265 7.581887 2.782703 5.628295 41 H 3.371846 5.124617 4.129565 3.185816 4.516365 42 H 3.388286 7.772646 4.646788 6.937084 6.028547 43 H 2.134559 7.862584 3.941941 6.556737 4.534205 44 H 2.799897 5.165124 2.693937 3.631329 2.579786 45 H 4.099207 4.604735 3.798464 2.526327 3.094657 46 H 4.288401 7.320203 6.177648 2.623562 3.062939 47 H 4.442001 8.546111 6.759282 3.893366 2.514760 48 H 3.111589 7.776561 5.647257 3.725125 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866399 10.171778 7.449335 5.535839 42 H 11.070741 12.231027 13.937624 11.671132 9.565561 43 H 9.656034 11.097360 13.092057 11.581052 9.260712 44 H 5.955515 7.009232 8.973135 8.261390 6.070411 45 H 4.829119 5.474906 7.277799 6.601074 4.538412 46 H 5.804354 6.860883 8.438095 6.353231 4.009126 47 H 5.388527 6.968764 8.867395 7.527429 5.132987 48 H 6.710716 8.105397 9.918112 8.070694 5.680576 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485117 5.966889 4.506971 0.000000 45 H 4.552392 7.169273 6.066829 1.778052 0.000000 46 H 3.522591 6.479431 6.126636 4.755402 4.377771 47 H 4.895913 6.910537 6.020042 4.915166 4.848640 48 H 3.518297 5.183452 4.621838 4.442190 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722476 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8897645134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000036 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000011 0.000015 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000003046 -0.000001232 2 9 -0.000001024 -0.000001295 -0.000000246 3 9 0.000000960 0.000002879 0.000000940 4 8 0.000000384 0.000000874 0.000000198 5 7 -0.000002192 0.000000519 0.000000991 6 7 -0.000002065 0.000001539 0.000001186 7 7 -0.000002819 0.000002036 0.000001813 8 7 0.000000632 -0.000000772 -0.000000642 9 7 0.000001287 0.000001279 0.000000142 10 6 -0.000002564 0.000002326 0.000001515 11 6 -0.000002374 0.000001240 0.000001130 12 6 -0.000001308 -0.000000210 0.000000256 13 6 -0.000000105 -0.000000106 -0.000000005 14 6 0.000000524 -0.000001083 -0.000000550 15 6 0.000001759 -0.000000892 -0.000000890 16 6 0.000000487 -0.000001570 -0.000000755 17 6 0.000000141 -0.000002580 -0.000001092 18 6 0.000000411 -0.000001507 -0.000000723 19 6 0.000001154 0.000000759 0.000000042 20 6 0.000000629 -0.000000902 -0.000000521 21 6 0.000000171 -0.000001481 -0.000000619 22 6 0.000000377 -0.000000860 -0.000000482 23 6 0.000000996 0.000000197 -0.000000179 24 6 0.000001370 0.000000735 -0.000000063 25 6 0.000001236 0.000000227 -0.000000280 26 6 -0.000000044 0.000000360 0.000000167 27 6 0.000000484 0.000001460 0.000000475 28 6 0.000000593 0.000001825 0.000000508 29 6 0.000000059 0.000001146 0.000000498 30 6 -0.000000438 0.000000086 0.000000154 31 6 -0.000000462 -0.000000261 -0.000000020 32 1 -0.000002836 0.000002911 0.000001965 33 1 -0.000002643 0.000000816 0.000000985 34 1 0.000000535 0.000000567 0.000000114 35 1 0.000000179 -0.000001686 -0.000000704 36 1 0.000000039 -0.000003255 -0.000001346 37 1 -0.000000283 -0.000002257 -0.000000863 38 1 0.000000051 -0.000001268 -0.000000531 39 1 0.000001829 0.000001584 0.000000137 40 1 0.000001515 0.000000580 -0.000000208 41 1 0.000000868 0.000001996 0.000000602 42 1 0.000000121 0.000001481 0.000000580 43 1 -0.000000805 -0.000000468 0.000000040 44 1 -0.000001833 -0.000000839 0.000000122 45 1 -0.000001511 -0.000000654 0.000000185 46 1 0.000002258 -0.000000204 -0.000000702 47 1 0.000002281 -0.000001616 -0.000001293 48 1 0.000001929 -0.000000612 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 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= -4.68D-11 DEPred=-2.18D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.90465277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427237D-03 Quartic linear search produced a step of -0.15893. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 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2.64648 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64386 0.00000 -0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 -0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 -0.00000 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0.00000 0.00419 D101 -3.11097 0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 0.00000 0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01949 -0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.992647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963011 7.947854 6.665240 2 9 0 -2.011081 10.803290 2.889619 3 9 0 2.350935 9.528676 -0.056990 4 8 0 1.107020 8.410708 4.442780 5 7 0 1.133986 11.171138 5.057313 6 7 0 2.182989 10.901989 5.860176 7 7 0 2.700867 12.556664 4.412156 8 7 0 -0.483137 7.355950 6.490743 9 7 0 3.712749 4.224442 12.038968 10 6 0 3.095335 11.756967 5.438386 11 6 0 1.461318 12.153730 4.198994 12 6 0 -0.086780 10.393101 5.138056 13 6 0 -0.044949 9.172885 4.182944 14 6 0 -1.330277 8.308142 4.366306 15 6 0 -1.303719 7.079557 3.447151 16 6 0 -1.463336 7.861029 5.798937 17 6 0 -2.194663 7.256161 8.036038 18 6 0 -0.876018 7.013164 7.769765 19 6 0 2.938075 4.697801 11.320201 20 6 0 0.107443 6.424290 8.696812 21 6 0 -0.143015 6.371704 10.074296 22 6 0 0.779584 5.803389 10.938320 23 6 0 1.975735 5.285373 10.427481 24 6 0 2.242367 5.339970 9.055137 25 6 0 1.310125 5.907375 8.199181 26 6 0 0.061347 9.664370 2.744314 27 6 0 1.175575 9.352824 1.966137 28 6 0 1.266266 9.841958 0.672080 29 6 0 0.287217 10.640509 0.103485 30 6 0 -0.829290 10.957346 0.870822 31 6 0 -0.919821 10.467436 2.162860 32 1 0 4.075950 11.809916 5.889600 33 1 0 0.773179 12.537905 3.458354 34 1 0 0.973111 7.974696 5.303981 35 1 0 -2.195466 8.928502 4.118929 36 1 0 -2.751163 7.051759 8.938630 37 1 0 -1.057105 6.792191 10.479416 38 1 0 0.584360 5.765815 12.003946 39 1 0 3.171324 4.937218 8.667595 40 1 0 1.505750 5.947136 7.133916 41 1 0 1.965756 8.735905 2.374025 42 1 0 0.400659 11.001982 -0.911400 43 1 0 -1.628456 11.578194 0.483457 44 1 0 -0.935175 11.038183 4.903922 45 1 0 -0.171137 10.053152 6.171766 46 1 0 -0.415875 6.478990 3.655747 47 1 0 -2.191660 6.465494 3.611395 48 1 0 -1.283249 7.386179 2.398976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828561 0.000000 3 F 8.713518 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455307 3.837402 5.507698 2.828136 0.000000 6 N 5.988019 5.140445 6.076763 3.061569 1.348124 7 N 7.641796 5.253084 5.409660 4.441873 2.188842 8 N 2.555499 5.214102 7.458250 2.799154 4.384685 9 N 9.343796 12.639385 13.277862 9.056308 10.180869 10 C 7.260721 5.786293 5.976501 4.017720 2.082138 11 C 6.583803 3.949139 5.078949 3.767648 1.345119 12 C 4.072374 2.987751 5.803290 2.416288 1.449873 13 C 4.022137 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882735 2.440653 3.840160 15 C 3.723343 3.831108 5.624382 2.928293 5.027530 16 C 1.734083 4.173854 7.184816 2.957709 4.272342 17 C 1.716941 6.253116 9.556353 5.014538 5.939676 18 C 2.539520 6.282455 8.831710 4.117572 5.355955 19 C 8.188671 11.525877 12.374269 8.027288 9.186000 20 C 3.984497 7.575439 9.555077 4.800187 6.068962 21 C 4.696626 8.645705 10.900881 6.118341 7.059420 22 C 6.071653 9.877672 11.715107 7.006951 7.970230 23 C 6.755330 10.156844 11.316824 6.807278 8.011833 24 C 6.293538 9.271100 10.029352 5.656172 7.156369 25 C 4.977572 7.949329 9.075321 4.518680 6.132663 26 C 5.240881 2.369221 3.620487 2.355820 2.961565 27 C 6.417430 3.620973 2.346366 2.650669 3.586554 28 C 7.575776 4.072179 1.343947 4.036337 4.584156 29 C 7.801988 3.615414 2.349650 4.947077 5.053613 30 C 6.869140 2.344334 3.607736 4.795158 4.628916 31 C 5.549265 1.353449 4.062862 3.679165 3.618174 32 H 8.066233 6.860402 6.598611 4.739457 3.123442 33 H 6.731404 3.329331 4.889010 4.256090 2.134223 34 H 4.164949 4.768175 5.749196 0.974528 3.209979 35 H 2.834518 2.249451 6.202279 3.358483 4.122527 36 H 2.452788 7.156273 10.634270 6.078239 6.865004 37 H 4.417689 8.637361 11.406968 6.613925 7.305837 38 H 6.771035 10.732354 12.757197 8.027444 8.819031 39 H 7.120634 9.728984 9.893074 5.845986 7.486430 40 H 4.918573 7.346046 8.077802 3.670202 5.633887 41 H 6.582423 4.511668 2.585862 2.263388 3.717827 42 H 8.834446 4.505964 2.589252 5.990066 6.015972 43 H 7.292109 2.556657 4.508675 5.761253 5.358819 44 H 4.094447 2.295684 6.139037 3.359589 2.079094 45 H 3.531340 3.836742 6.740424 2.705679 2.048229 46 H 4.207436 4.672388 5.544387 2.582666 5.136410 47 H 3.481141 4.401142 6.593580 3.918718 5.940849 48 H 4.619317 3.528048 4.881532 3.307595 5.218783 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481098 6.442502 0.000000 9 N 9.225360 11.340992 7.628539 0.000000 10 C 1.319571 1.359510 5.769043 10.034332 0.000000 11 C 2.201634 1.320710 5.661423 11.375752 2.088905 12 C 2.435627 3.602626 3.348305 10.005566 3.475080 13 C 3.281253 4.363715 2.969713 10.016212 4.256171 14 C 4.615489 5.856805 2.477408 10.048804 5.712249 15 C 5.708836 6.853221 3.164364 10.350650 6.722711 16 C 4.748355 6.427499 1.301726 8.885641 6.007479 17 C 6.098383 8.074285 2.308077 7.753211 7.415465 18 C 5.303491 7.402570 1.381215 6.860018 6.611402 19 C 8.299034 10.466092 6.487998 1.157935 9.189793 20 C 5.692467 7.917710 2.466478 5.385868 6.926924 21 C 6.610037 8.854447 3.731793 4.830899 7.808945 22 C 7.331631 9.585868 4.877075 3.508269 8.429535 23 C 7.242210 9.464757 5.082445 2.596090 8.247794 24 C 6.414620 8.593496 4.250725 3.508515 7.415274 25 C 5.583816 7.777452 2.869306 4.832063 6.710192 26 C 3.967576 4.256069 4.434072 11.371726 4.565310 27 C 4.310260 4.309770 5.216406 11.584450 4.639169 28 C 5.374048 4.838995 6.564867 12.913090 5.452561 29 C 6.066451 5.297358 7.223492 13.976979 6.131327 30 C 5.828426 5.249845 6.683815 13.809040 6.074924 31 C 4.846279 4.746956 5.348141 12.568739 5.339797 32 H 2.099642 2.152052 6.401910 9.771696 1.080743 33 H 3.229944 2.150831 6.134034 12.303726 3.150048 34 H 3.215929 4.977441 1.977854 8.181080 4.339063 35 H 5.108568 6.101116 3.321218 10.943592 6.142780 36 H 6.974741 8.973159 3.350915 7.706359 8.280835 37 H 6.980403 9.174047 4.069002 5.637113 8.203885 38 H 8.165892 10.403389 5.836393 3.487675 9.236096 39 H 6.666101 8.739911 4.893264 3.488172 7.546028 40 H 5.160585 7.247216 2.520734 5.647836 6.257454 41 H 4.110032 4.392330 4.984848 10.808163 4.448940 42 H 7.002924 6.004019 8.298576 14.987229 6.939096 43 H 6.625215 5.927488 7.431459 14.701564 6.848173 44 H 3.264340 3.970947 4.034994 10.905922 4.128839 45 H 2.521809 4.196690 2.733860 9.136875 3.756417 46 H 5.583595 6.871998 2.968297 9.612852 6.585092 47 H 6.623977 7.853687 3.464478 10.531304 7.699993 48 H 6.029564 6.830812 4.169370 11.308671 6.893025 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827343 3.914035 2.551061 1.534591 0.000000 16 C 5.435136 2.956866 2.518774 1.506667 2.483359 17 C 7.216321 4.762548 4.810555 3.914175 4.677911 18 C 6.681239 4.355773 4.268531 3.669721 4.344229 19 C 10.415530 8.933370 8.936736 8.922446 9.254755 20 C 7.408767 5.334222 5.287060 4.936519 5.475371 21 C 8.397910 6.367202 6.524129 6.143333 6.765157 22 C 9.284940 7.447087 7.593976 7.342798 7.879491 23 C 9.286173 7.636810 7.628247 7.536889 7.918265 24 C 8.403540 6.804600 6.607671 6.599922 6.859329 25 C 7.418982 5.607456 5.350695 5.237016 5.548691 26 C 3.205140 2.506589 1.523979 2.531172 3.006434 27 C 3.593379 3.568863 2.536984 3.623736 3.675329 28 C 4.221547 4.698875 3.806981 4.768850 4.683663 29 C 4.521233 5.054502 4.348131 5.121315 5.137272 30 C 4.213662 4.367949 3.843129 4.414485 4.679722 31 C 3.557984 3.090513 2.553821 3.112266 3.643419 32 H 3.132516 4.460998 5.181546 6.618923 7.568533 33 H 1.081515 2.856766 3.538040 4.810385 5.840136 34 H 4.350134 2.645672 1.931017 2.509187 3.071327 35 H 4.876533 2.762286 2.165305 1.092975 2.159884 36 H 8.138750 5.719079 5.868503 4.950108 5.679103 37 H 8.633206 6.514461 6.807181 6.304193 7.042453 38 H 10.123823 8.306783 8.554076 8.274225 8.860558 39 H 8.658554 7.269082 6.956823 7.080158 7.201990 40 H 6.865679 5.127008 4.638789 4.612707 4.771555 41 H 3.907237 3.820873 2.739721 3.875048 3.818973 42 H 5.344871 6.099528 5.431068 6.173094 6.106332 43 H 4.866535 5.044452 4.688199 5.085142 5.396913 44 H 2.735790 1.091203 2.188984 2.810385 4.234232 45 H 3.311973 1.091438 2.178579 2.765566 4.189097 46 H 6.001804 4.198310 2.769945 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169613 1.092012 48 H 5.788114 4.239773 2.812161 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402265 3.774165 2.455044 2.421085 23 C 6.315428 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758707 10.319312 6.777350 27 C 4.886682 7.252462 6.585221 10.595950 7.417493 28 C 6.136731 8.537696 7.935275 11.943189 8.798843 29 C 6.574810 8.974349 8.560526 12.967557 9.573614 30 C 5.854529 8.179446 7.946959 12.750076 9.092424 31 C 4.506642 6.814083 6.585689 11.490385 7.752085 32 H 6.803353 8.041422 7.146036 9.020441 7.254960 33 H 5.688014 7.593425 7.199366 11.312058 8.078424 34 H 2.488810 4.244434 3.228608 7.126993 3.829418 35 H 2.120834 4.259163 4.328748 9.803591 5.703637 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734849 2.724671 4.588557 2.160833 38 H 6.861860 5.068372 4.649395 2.673600 3.405609 39 H 6.185301 5.879641 4.636446 2.673582 3.405819 40 H 3.776325 4.027459 2.685803 4.597540 2.150716 41 H 4.924845 7.180328 6.336996 9.863353 6.983876 42 H 7.639940 10.041091 9.638630 13.992614 10.647017 43 H 6.488367 8.720209 8.631103 13.624538 9.850648 44 H 3.342800 5.069532 4.941389 9.816880 6.063091 45 H 2.571806 3.923433 3.505992 8.053158 4.429684 46 H 2.756895 4.791141 4.173993 8.553682 5.068451 47 H 2.695054 4.494734 4.395782 9.426803 5.581133 48 H 3.437681 5.711747 5.399107 10.229135 6.520889 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038162 9.086516 9.048290 7.955110 6.740180 27 C 8.738879 9.656882 9.422248 8.215532 7.123206 28 C 10.120791 11.042761 10.790443 9.565370 8.493533 29 C 10.854717 11.875766 11.752169 10.585386 9.433408 30 C 10.305485 11.423934 11.461639 10.391005 9.153367 31 C 8.942554 10.082163 10.175558 9.153897 7.886950 32 H 8.055153 8.510814 8.220275 7.432553 6.915485 33 H 9.090222 10.064971 10.129862 9.235408 8.168701 34 H 5.154728 6.041341 5.872645 4.756465 3.573454 35 H 6.798248 8.069780 8.394590 7.545732 6.169670 36 H 2.924833 4.245393 5.261213 5.280070 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129830 8.761530 7.499742 6.508676 42 H 11.934009 12.945455 12.795730 11.609570 10.477825 43 H 11.013550 12.184055 12.307453 11.285938 10.016279 44 H 7.009730 8.170522 8.489872 7.732980 6.498099 45 H 5.365034 6.456345 6.741801 6.029337 4.846856 46 H 6.425243 7.410900 7.280172 6.125115 4.893732 47 H 6.780475 7.934136 8.075822 7.110677 5.798429 48 H 7.825589 8.926416 8.915787 7.805217 6.523406 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532922 5.462879 6.244173 7.014353 7.069398 33 H 3.045285 3.540251 3.908272 3.884767 3.429489 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022248 4.969785 5.021801 4.066060 36 H 7.287353 8.326454 9.605249 10.008530 9.167155 37 H 8.326593 9.166112 10.530098 11.147946 10.474993 38 H 10.060470 10.675850 12.061970 12.863589 12.365146 39 H 8.191653 8.269833 9.571519 10.685953 10.631863 40 H 5.930661 6.197876 7.548663 8.540465 8.353500 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746693 3.990774 4.917904 4.969566 4.035299 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347402 3.694106 4.800148 5.516443 5.289838 47 H 4.007578 4.730943 5.656619 5.990077 5.435395 48 H 2.667837 3.178185 3.938661 4.280924 3.910827 31 32 33 34 35 31 C 0.000000 32 H 6.375623 0.000000 33 H 2.971766 4.165240 0.000000 34 H 4.434364 4.967843 4.926377 0.000000 35 H 2.796747 7.125200 4.719852 3.514822 0.000000 36 H 7.805878 8.862624 8.517759 5.285140 5.201969 37 H 9.093480 8.520106 9.255187 5.683768 6.805548 38 H 11.009758 9.279416 10.905228 7.065395 8.938876 39 H 9.467437 7.467903 9.521436 5.037094 8.088458 40 H 7.143382 6.521229 7.581864 2.782691 5.628294 41 H 3.371846 5.124620 4.129554 3.185816 4.516365 42 H 3.388286 7.772653 4.646782 6.937083 6.028548 43 H 2.134559 7.862590 3.941942 6.556737 4.534206 44 H 2.799895 5.165124 2.693939 3.631329 2.579787 45 H 4.099206 4.604734 3.798465 2.526327 3.094654 46 H 4.288400 7.320202 6.177643 2.623566 3.062939 47 H 4.442001 8.546110 6.759280 3.893369 2.514760 48 H 3.111588 7.776562 5.647253 3.725127 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753787 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866401 10.171777 7.449324 5.535828 42 H 11.070742 12.231030 13.937623 11.671122 9.565553 43 H 9.656037 11.097363 13.092057 11.581043 9.260706 44 H 5.955523 7.009240 8.973137 8.261377 6.070399 45 H 4.829124 5.474911 7.277798 6.601059 4.538397 46 H 5.804351 6.860884 8.438099 6.353242 4.009136 47 H 5.388524 6.968763 8.867398 7.527443 5.133001 48 H 6.710715 8.105398 9.918114 8.070701 5.680583 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485116 5.966886 4.506968 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522590 6.479430 6.126635 4.755403 4.377772 47 H 4.895912 6.910536 6.020041 4.915167 4.848640 48 H 3.518297 5.183451 4.621836 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901355232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000006 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000002954 -0.000001234 2 9 -0.000001016 -0.000001314 -0.000000282 3 9 0.000000997 0.000002875 0.000000906 4 8 0.000000423 0.000000851 0.000000218 5 7 -0.000002022 0.000000740 0.000000902 6 7 -0.000001994 0.000001350 0.000001149 7 7 -0.000003016 0.000002156 0.000001759 8 7 0.000000589 -0.000000920 -0.000000532 9 7 0.000001236 0.000001233 0.000000119 10 6 -0.000002593 0.000002254 0.000001644 11 6 -0.000002478 0.000001173 0.000001083 12 6 -0.000001375 -0.000000249 0.000000271 13 6 -0.000000090 -0.000000067 0.000000013 14 6 0.000000590 -0.000001134 -0.000000573 15 6 0.000001744 -0.000000881 -0.000000887 16 6 0.000000402 -0.000001544 -0.000000725 17 6 0.000000199 -0.000002574 -0.000001107 18 6 0.000000447 -0.000001498 -0.000000729 19 6 0.000001300 0.000000735 0.000000151 20 6 0.000000634 -0.000000885 -0.000000522 21 6 0.000000201 -0.000001423 -0.000000680 22 6 0.000000277 -0.000000789 -0.000000445 23 6 0.000000922 0.000000220 -0.000000221 24 6 0.000001344 0.000000732 -0.000000212 25 6 0.000001213 0.000000200 -0.000000262 26 6 -0.000000025 0.000000381 0.000000109 27 6 0.000000501 0.000001469 0.000000485 28 6 0.000000545 0.000001826 0.000000582 29 6 0.000000072 0.000001163 0.000000448 30 6 -0.000000448 0.000000079 0.000000174 31 6 -0.000000461 -0.000000267 -0.000000016 32 1 -0.000002783 0.000002919 0.000001987 33 1 -0.000002561 0.000000807 0.000001062 34 1 0.000000510 0.000000597 0.000000098 35 1 0.000000159 -0.000001683 -0.000000703 36 1 0.000000045 -0.000003254 -0.000001348 37 1 -0.000000249 -0.000002232 -0.000000844 38 1 0.000000072 -0.000001257 -0.000000508 39 1 0.000001841 0.000001526 0.000000138 40 1 0.000001520 0.000000544 -0.000000178 41 1 0.000000845 0.000002023 0.000000595 42 1 0.000000112 0.000001474 0.000000576 43 1 -0.000000826 -0.000000477 0.000000030 44 1 -0.000001823 -0.000000872 0.000000150 45 1 -0.000001492 -0.000000600 0.000000165 46 1 0.000002256 -0.000000192 -0.000000710 47 1 0.000002282 -0.000001627 -0.000001298 48 1 0.000001932 -0.000000633 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000054 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= 4.87D-11 DEPred=-8.99D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.07746409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 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-0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000020 0.000004 NO Predicted change in Energy=-9.248534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963002 7.947871 6.665246 2 9 0 -2.011085 10.803278 2.889609 3 9 0 2.350947 9.528684 -0.056983 4 8 0 1.107025 8.410715 4.442783 5 7 0 1.133975 11.171148 5.057313 6 7 0 2.182982 10.902003 5.860173 7 7 0 2.700845 12.556688 4.412159 8 7 0 -0.483133 7.355946 6.490742 9 7 0 3.712736 4.224405 12.038962 10 6 0 3.095320 11.756989 5.438384 11 6 0 1.461299 12.153746 4.198997 12 6 0 -0.086786 10.393103 5.138054 13 6 0 -0.044947 9.172886 4.182944 14 6 0 -1.330272 8.308139 4.366305 15 6 0 -1.303708 7.079552 3.447154 16 6 0 -1.463331 7.861029 5.798937 17 6 0 -2.194654 7.256179 8.036045 18 6 0 -0.876012 7.013170 7.769767 19 6 0 2.938066 4.697773 11.320196 20 6 0 0.107446 6.424290 8.696813 21 6 0 -0.142999 6.371728 10.074301 22 6 0 0.779596 5.803405 10.938323 23 6 0 1.975731 5.285356 10.427478 24 6 0 2.242350 5.339930 9.055131 25 6 0 1.310113 5.907344 8.199176 26 6 0 0.061350 9.664370 2.744313 27 6 0 1.175582 9.352829 1.966140 28 6 0 1.266274 9.841961 0.672082 29 6 0 0.287222 10.640504 0.103482 30 6 0 -0.829289 10.957335 0.870815 31 6 0 -0.919821 10.467428 2.162854 32 1 0 4.075936 11.809942 5.889597 33 1 0 0.773155 12.537921 3.458361 34 1 0 0.973116 7.974702 5.303984 35 1 0 -2.195463 8.928496 4.118927 36 1 0 -2.751152 7.051785 8.938640 37 1 0 -1.057076 6.792241 10.479423 38 1 0 0.584382 5.765849 12.003951 39 1 0 3.171295 4.937152 8.667586 40 1 0 1.505728 5.947087 7.133910 41 1 0 1.965766 8.735916 2.374032 42 1 0 0.400664 11.001975 -0.911403 43 1 0 -1.628458 11.578178 0.483447 44 1 0 -0.935184 11.038180 4.903918 45 1 0 -0.171143 10.053155 6.171764 46 1 0 -0.415861 6.478989 3.655751 47 1 0 -2.191647 6.465485 3.611399 48 1 0 -1.283239 7.386171 2.398977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828554 0.000000 3 F 8.713518 5.416117 0.000000 4 O 4.660332 4.226029 4.800531 0.000000 5 N 5.455290 3.837404 5.507698 2.828138 0.000000 6 N 5.988004 5.140446 6.076755 3.061567 1.348124 7 N 7.641778 5.253084 5.409665 4.441880 2.188842 8 N 2.555500 5.214105 7.458251 2.799156 4.384692 9 N 9.343795 12.639397 13.277867 9.056315 10.180897 10 C 7.260706 5.786293 5.976495 4.017722 2.082139 11 C 6.583784 3.949140 5.078956 3.767655 1.345119 12 C 4.072358 2.987754 5.803290 2.416288 1.449872 13 C 4.022131 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978231 5.882737 2.440653 3.840160 15 C 3.723352 3.831106 5.624387 2.928295 5.027531 16 C 1.734083 4.173854 7.184818 2.957709 4.272341 17 C 1.716941 6.253112 9.556353 5.014536 5.939663 18 C 2.539520 6.282456 8.831710 4.117571 5.355953 19 C 8.188670 11.525888 12.374273 8.027295 9.186024 20 C 3.984497 7.575442 9.555078 4.800189 6.068969 21 C 4.696626 8.645702 10.900874 6.118334 7.059409 22 C 6.071653 9.877673 11.715102 7.006947 7.970228 23 C 6.755329 10.156852 11.316826 6.807283 8.011853 24 C 6.293537 9.271114 10.029361 5.656186 7.156406 25 C 4.977571 7.949342 9.075330 4.518695 6.132697 26 C 5.240877 2.369222 3.620487 2.355820 2.961566 27 C 6.417429 3.620973 2.346366 2.650668 3.586554 28 C 7.575775 4.072179 1.343947 4.036336 4.584157 29 C 7.801986 3.615414 2.349650 4.947077 5.053614 30 C 6.869136 2.344334 3.607736 4.795158 4.628918 31 C 5.549261 1.353449 4.062862 3.679165 3.618175 32 H 8.066219 6.860403 6.598602 4.739457 3.123442 33 H 6.731385 3.329333 4.889027 4.256100 2.134223 34 H 4.164947 4.768176 5.749196 0.974528 3.209982 35 H 2.834517 2.249450 6.202281 3.358483 4.122525 36 H 2.452789 7.156269 10.634270 6.078236 6.864988 37 H 4.417690 8.637351 11.406954 6.613911 7.305807 38 H 6.771036 10.732351 12.757187 8.027436 8.819019 39 H 7.120632 9.729004 9.893091 5.846008 7.486485 40 H 4.918570 7.346064 8.077820 3.670230 5.633939 41 H 6.582423 4.511668 2.585862 2.263387 3.717826 42 H 8.834445 4.505964 2.589252 5.990066 6.015974 43 H 7.292104 2.556656 4.508675 5.761253 5.358821 44 H 4.094428 2.295687 6.139037 3.359589 2.079093 45 H 3.531321 3.836745 6.740423 2.705678 2.048229 46 H 4.207446 4.672386 5.544391 2.582667 5.136412 47 H 3.481155 4.401140 6.593586 3.918719 5.940850 48 H 4.619324 3.528045 4.881539 3.307597 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481105 6.442511 0.000000 9 N 9.225394 11.341031 7.628539 0.000000 10 C 1.319571 1.359510 5.769052 10.034373 0.000000 11 C 2.201634 1.320710 5.661431 11.375784 2.088905 12 C 2.435627 3.602626 3.348310 10.005585 3.475080 13 C 3.281251 4.363717 2.969716 10.016220 4.256171 14 C 4.615487 5.856807 2.477407 10.048804 5.712249 15 C 5.708835 6.853226 3.164359 10.350640 6.722713 16 C 4.748355 6.427498 1.301726 8.885641 6.007479 17 C 6.098373 8.074271 2.308077 7.753210 7.415454 18 C 5.303491 7.402569 1.381215 6.860018 6.611403 19 C 8.299065 10.466126 6.487998 1.157935 9.189830 20 C 5.692476 7.917720 2.466479 5.385867 6.926935 21 C 6.610027 8.854436 3.731792 4.830899 7.808935 22 C 7.331630 9.585867 4.877074 3.508269 8.429535 23 C 7.242234 9.464784 5.082445 2.596090 8.247823 24 C 6.414666 8.593545 4.250726 3.508515 7.415326 25 C 5.583857 7.777494 2.869308 4.832063 6.710237 26 C 3.967573 4.256072 4.434074 11.371734 4.565309 27 C 4.310253 4.309774 5.216407 11.584456 4.639166 28 C 5.374042 4.838999 6.564868 12.913096 5.452557 29 C 6.066447 5.297361 7.223494 13.976987 6.131324 30 C 5.828424 5.249847 6.683816 13.809049 6.074923 31 C 4.846278 4.746958 5.348143 12.568748 5.339796 32 H 2.099642 2.152052 6.401919 9.771744 1.080743 33 H 3.229944 2.150831 6.134041 12.303756 3.150048 34 H 3.215930 4.977449 1.977856 8.181086 4.339067 35 H 5.108565 6.101114 3.321218 10.943593 6.142778 36 H 6.974727 8.973141 3.350915 7.706356 8.280820 37 H 6.980372 9.174013 4.068999 5.637113 8.203852 38 H 8.165881 10.403375 5.836392 3.487675 9.236083 39 H 6.666166 8.739984 4.893267 3.488172 7.546104 40 H 5.160646 7.247280 2.520737 5.647836 6.257521 41 H 4.110023 4.392335 4.984849 10.808168 4.448935 42 H 7.002920 6.004022 8.298577 14.987236 6.939094 43 H 6.625215 5.927490 7.431460 14.701573 6.848172 44 H 3.264342 3.970945 4.034998 10.905941 4.128838 45 H 2.521812 4.196690 2.733865 9.136895 3.756418 46 H 5.583593 6.872004 2.968291 9.612840 6.585094 47 H 6.623975 7.853690 3.464471 10.531287 7.699994 48 H 6.029564 6.830819 4.169367 11.308662 6.893028 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339844 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827348 3.914034 2.551062 1.534591 0.000000 16 C 5.435135 2.956864 2.518774 1.506667 2.483359 17 C 7.216307 4.762537 4.810551 3.914175 4.677917 18 C 6.681238 4.355771 4.268530 3.669720 4.344228 19 C 10.415558 8.933387 8.936743 8.922447 9.254746 20 C 7.408774 5.334226 5.287062 4.936518 5.475367 21 C 8.397898 6.367193 6.524123 6.143331 6.765156 22 C 9.284937 7.447085 7.593973 7.342796 7.879488 23 C 9.286194 7.636823 7.628253 7.536889 7.918257 24 C 8.403581 6.804626 6.607684 6.599923 6.859317 25 C 7.419019 5.607480 5.350708 5.237017 5.548680 26 C 3.205146 2.506590 1.523980 2.531173 3.006436 27 C 3.593386 3.568863 2.536984 3.623738 3.675333 28 C 4.221554 4.698876 3.806982 4.768852 4.683667 29 C 4.521239 5.054503 4.348131 5.121316 5.137274 30 C 4.213667 4.367951 3.843130 4.414485 4.679722 31 C 3.557988 3.090515 2.553822 3.112266 3.643419 32 H 3.132516 4.460998 5.181545 6.618923 7.568534 33 H 1.081515 2.856766 3.538046 4.810388 5.840144 34 H 4.350141 2.645673 1.931017 2.509187 3.071326 35 H 4.876531 2.762284 2.165304 1.092975 2.159884 36 H 8.138733 5.719066 5.868498 4.950108 5.679110 37 H 8.633175 6.514438 6.807168 6.304188 7.042456 38 H 10.123809 8.306774 8.554070 8.274223 8.860558 39 H 8.658615 7.269119 6.956843 7.080160 7.201975 40 H 6.865734 5.127046 4.638812 4.612710 4.771538 41 H 3.907243 3.820871 2.739721 3.875050 3.818978 42 H 5.344878 6.099530 5.431069 6.173095 6.106333 43 H 4.866538 5.044455 4.688199 5.085141 5.396912 44 H 2.735787 1.091203 2.188983 2.810382 4.234231 45 H 3.311972 1.091439 2.178578 2.765564 4.189095 46 H 6.001810 4.198309 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092012 48 H 5.788121 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539929 4.939389 3.765114 2.454976 2.421166 25 C 4.155722 3.758904 2.487245 3.722104 1.400458 26 C 3.861013 6.236294 5.758707 10.319320 6.777352 27 C 4.886683 7.252460 6.585221 10.595956 7.417494 28 C 6.136732 8.537695 7.935275 11.943194 8.798844 29 C 6.574810 8.974348 8.560526 12.967564 9.573616 30 C 5.854529 8.179443 7.946959 12.750084 9.092426 31 C 4.506642 6.814080 6.585689 11.490393 7.752088 32 H 6.803354 8.041412 7.146038 9.020482 7.254972 33 H 5.688013 7.593410 7.199365 11.312083 8.078430 34 H 2.488810 4.244432 3.228608 7.126998 3.829419 35 H 2.120834 4.259162 4.328748 9.803592 5.703637 36 H 3.488709 1.079882 2.209956 6.601544 2.936633 37 H 4.818122 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879638 4.636446 2.673582 3.405819 40 H 3.776326 4.027455 2.685802 4.597540 2.150716 41 H 4.924846 7.180328 6.336996 9.863357 6.983876 42 H 7.639941 10.041090 9.638630 13.992620 10.647018 43 H 6.488367 8.720206 8.631103 13.624546 9.850650 44 H 3.342797 5.069518 4.941386 9.816897 6.063094 45 H 2.571802 3.923418 3.505989 8.053176 4.429688 46 H 2.756896 4.791148 4.173993 8.553671 5.068446 47 H 2.695053 4.494742 4.395780 9.426788 5.581126 48 H 3.437681 5.711751 5.399106 10.229127 6.520886 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038157 9.086513 9.048295 7.955122 6.740192 27 C 8.738873 9.656878 9.422252 8.215544 7.123217 28 C 10.120784 11.042757 10.790446 9.565381 8.493543 29 C 10.854712 11.875763 11.752173 10.585398 9.433418 30 C 10.305480 11.423932 11.461644 10.391017 9.153378 31 C 8.942550 10.082162 10.175565 9.153909 7.886962 32 H 8.055143 8.510815 8.220308 7.432611 6.915534 33 H 9.090211 10.064968 10.129881 9.235445 8.168734 34 H 5.154722 6.041337 5.872650 4.756478 3.573469 35 H 6.798246 8.069779 8.394590 7.545734 6.169672 36 H 2.924835 4.245394 5.261210 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326488 9.129824 8.761533 7.499753 6.508687 42 H 11.934004 12.945452 12.795734 11.609581 10.477835 43 H 11.013546 12.184054 12.307459 11.285950 10.016289 44 H 7.009721 8.170520 8.489884 7.733004 6.498121 45 H 5.365024 6.456343 6.741815 6.029365 4.846882 46 H 6.425242 7.410896 7.280162 6.125100 4.893718 47 H 6.780476 7.934132 8.075809 7.110656 5.798409 48 H 7.825588 8.926413 8.915780 7.805208 6.523397 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532919 5.462873 6.244167 7.014348 7.069395 33 H 3.045296 3.540266 3.908289 3.884783 3.429500 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743042 4.022250 4.969787 5.021802 4.066060 36 H 7.287350 8.326452 9.605247 10.008529 9.167152 37 H 8.326580 9.166099 10.530085 11.147934 10.474982 38 H 10.060463 10.675842 12.061961 12.863582 12.365141 39 H 8.191673 8.269852 9.571537 10.685971 10.631882 40 H 5.930681 6.197897 7.548682 8.540482 8.353517 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746694 3.990774 4.917905 4.969568 4.035302 45 H 3.457257 4.471174 5.688345 6.113847 5.417634 46 H 3.347402 3.694108 4.800150 5.516444 5.289837 47 H 4.007580 4.730947 5.656623 5.990080 5.435396 48 H 2.667840 3.178191 3.938666 4.280927 3.910827 31 32 33 34 35 31 C 0.000000 32 H 6.375622 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967847 4.926386 0.000000 35 H 2.796747 7.125198 4.719850 3.514822 0.000000 36 H 7.805874 8.862610 8.517740 5.285137 5.201968 37 H 9.093468 8.520073 9.255156 5.683755 6.805544 38 H 11.009753 9.279404 10.905215 7.065388 8.938874 39 H 9.467456 7.467988 9.521491 5.037114 8.088462 40 H 7.143401 6.521301 7.581914 2.782720 5.628298 41 H 3.371846 5.124613 4.129568 3.185815 4.516367 42 H 3.388286 7.772647 4.646797 6.937083 6.028550 43 H 2.134558 7.862588 3.941950 6.556737 4.534206 44 H 2.799897 5.165124 2.693934 3.631330 2.579783 45 H 4.099207 4.604737 3.798463 2.526328 3.094651 46 H 4.288399 7.320203 6.177652 2.623564 3.062939 47 H 4.442001 8.546111 6.759286 3.893367 2.514761 48 H 3.111588 7.776564 5.647264 3.725127 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294484 4.960165 4.302348 0.000000 40 H 4.753781 4.298221 4.959741 2.479162 0.000000 41 H 8.257099 8.866386 10.171767 7.449344 5.535850 42 H 11.070741 12.231018 13.937616 11.671140 9.565570 43 H 9.656033 11.097352 13.092053 11.581062 9.260722 44 H 5.955508 7.009217 8.973128 8.261411 6.070432 45 H 4.829107 5.474885 7.277789 6.601098 4.538437 46 H 5.804360 6.860888 8.438098 6.353223 4.009116 47 H 5.388534 6.968772 8.867399 7.527415 5.132972 48 H 6.710721 8.105400 9.918113 8.070689 5.680571 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485115 5.966889 4.506971 0.000000 45 H 4.552391 7.169273 6.066829 1.778052 0.000000 46 H 3.522594 6.479430 6.126633 4.755401 4.377770 47 H 4.895918 6.910539 6.020041 4.915165 4.848637 48 H 3.518305 5.183454 4.621835 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722476 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8896536711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2824 1535. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000002978 -0.000001251 2 9 -0.000000916 -0.000001336 -0.000000261 3 9 0.000001084 0.000002829 0.000000844 4 8 0.000000392 0.000000792 0.000000182 5 7 -0.000001717 0.000000752 0.000000759 6 7 -0.000002250 0.000001500 0.000001162 7 7 -0.000002772 0.000002228 0.000001478 8 7 0.000000586 -0.000000869 -0.000000411 9 7 0.000001376 0.000001272 0.000000240 10 6 -0.000002668 0.000002094 0.000001749 11 6 -0.000002642 0.000001145 0.000001307 12 6 -0.000001574 -0.000000273 0.000000343 13 6 -0.000000022 0.000000085 -0.000000073 14 6 0.000000443 -0.000001244 -0.000000681 15 6 0.000001923 -0.000000820 -0.000000869 16 6 0.000000546 -0.000001422 -0.000000744 17 6 0.000000203 -0.000002643 -0.000001163 18 6 0.000000499 -0.000001509 -0.000000777 19 6 0.000000861 0.000000895 -0.000000271 20 6 0.000000620 -0.000000935 -0.000000613 21 6 0.000000195 -0.000001498 -0.000000630 22 6 0.000000581 -0.000001020 -0.000000479 23 6 0.000001007 0.000000213 -0.000000151 24 6 0.000001459 0.000000732 0.000000197 25 6 0.000001147 0.000000254 -0.000000223 26 6 -0.000000063 0.000000400 0.000000262 27 6 0.000000462 0.000001482 0.000000424 28 6 0.000000464 0.000001806 0.000000715 29 6 0.000000056 0.000001169 0.000000469 30 6 -0.000000441 0.000000115 0.000000121 31 6 -0.000000469 -0.000000313 0.000000133 32 1 -0.000002765 0.000002939 0.000001963 33 1 -0.000002549 0.000000741 0.000001055 34 1 0.000000487 0.000000561 0.000000112 35 1 0.000000101 -0.000001709 -0.000000750 36 1 0.000000011 -0.000003270 -0.000001358 37 1 -0.000000305 -0.000002292 -0.000000856 38 1 0.000000031 -0.000001285 -0.000000593 39 1 0.000001805 0.000001647 0.000000139 40 1 0.000001534 0.000000611 -0.000000190 41 1 0.000000850 0.000001986 0.000000556 42 1 0.000000104 0.000001493 0.000000568 43 1 -0.000000791 -0.000000452 0.000000023 44 1 -0.000001799 -0.000000888 0.000000154 45 1 -0.000001451 -0.000000550 0.000000149 46 1 0.000002216 -0.000000206 -0.000000712 47 1 0.000002241 -0.000001633 -0.000001292 48 1 0.000001915 -0.000000595 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000106 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= -7.28D-12 DEPred=-9.25D-12 R= 7.87D-01 Trust test= 7.87D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.68621091D-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= 2.12427240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86855 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-9.962630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947792 6.665219 2 9 0 -2.011083 10.803310 2.889630 3 9 0 2.350905 9.528667 -0.057008 4 8 0 1.107001 8.410688 4.442761 5 7 0 1.134018 11.171097 5.057325 6 7 0 2.182992 10.901935 5.860222 7 7 0 2.700951 12.556574 4.412188 8 7 0 -0.483143 7.355966 6.490742 9 7 0 3.712788 4.224547 12.038984 10 6 0 3.095370 11.756883 5.438443 11 6 0 1.461398 12.153667 4.198999 12 6 0 -0.086771 10.393094 5.138052 13 6 0 -0.044960 9.172880 4.182936 14 6 0 -1.330298 8.308151 4.366303 15 6 0 -1.303766 7.079576 3.447135 16 6 0 -1.463349 7.861025 5.798931 17 6 0 -2.194683 7.256105 8.036016 18 6 0 -0.876027 7.013152 7.769755 19 6 0 2.938106 4.697884 11.320211 20 6 0 0.107443 6.424301 8.696807 21 6 0 -0.143046 6.371654 10.074283 22 6 0 0.779563 5.803363 10.938312 23 6 0 1.975755 5.285431 10.427486 24 6 0 2.242418 5.340088 9.055151 25 6 0 1.310167 5.907469 8.199190 26 6 0 0.061333 9.664371 2.744308 27 6 0 1.175553 9.352817 1.966123 28 6 0 1.266243 9.841957 0.672069 29 6 0 0.287199 10.640521 0.103483 30 6 0 -0.829300 10.957365 0.870828 31 6 0 -0.919830 10.467450 2.162863 32 1 0 4.075975 11.809815 5.889684 33 1 0 0.773288 12.537845 3.458333 34 1 0 0.973098 7.974691 5.303971 35 1 0 -2.195481 8.928526 4.118943 36 1 0 -2.751187 7.051678 8.938600 37 1 0 -1.057171 6.792074 10.479394 38 1 0 0.584313 5.765743 12.003931 39 1 0 3.171408 4.937400 8.667619 40 1 0 1.505817 5.947276 7.133932 41 1 0 1.965730 8.735887 2.374004 42 1 0 0.400639 11.001998 -0.911401 43 1 0 -1.628461 11.578224 0.483469 44 1 0 -0.935146 11.038199 4.903913 45 1 0 -0.171145 10.053144 6.171761 46 1 0 -0.415927 6.478996 3.655712 47 1 0 -2.191713 6.465522 3.611383 48 1 0 -1.283307 7.386210 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828590 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660344 4.226027 4.800531 0.000000 5 N 5.455354 3.837425 5.507703 2.828123 0.000000 6 N 5.988038 5.140468 6.076814 3.061579 1.348123 7 N 7.641845 5.253131 5.409664 4.441844 2.188842 8 N 2.555499 5.214095 7.458249 2.799146 4.384645 9 N 9.343797 12.639363 13.277855 9.056296 10.180775 10 C 7.260748 5.786330 5.976550 4.017713 2.082138 11 C 6.583863 3.949182 5.078921 3.767613 1.345119 12 C 4.072425 2.987752 5.803288 2.416289 1.449873 13 C 4.022157 2.862967 4.883019 1.405511 2.479399 14 C 2.842659 2.978229 5.882736 2.440652 3.840159 15 C 3.723311 3.831097 5.624383 2.928298 5.027529 16 C 1.734084 4.173858 7.184816 2.957706 4.272339 17 C 1.716941 6.253133 9.556356 5.014544 5.939698 18 C 2.539520 6.282458 8.831711 4.117571 5.355937 19 C 8.188672 11.525858 12.374263 8.027277 9.185911 20 C 3.984498 7.575433 9.555076 4.800183 6.068917 21 C 4.696624 8.645715 10.900898 6.118359 7.059420 22 C 6.071652 9.877675 11.715121 7.006963 7.970208 23 C 6.755331 10.156828 11.316819 6.807268 8.011755 24 C 6.293542 9.271069 10.029327 5.656138 7.156244 25 C 4.977575 7.949301 9.075297 4.518643 6.132546 26 C 5.240897 2.369221 3.620487 2.355819 2.961575 27 C 6.417439 3.620972 2.346366 2.650668 3.586558 28 C 7.575785 4.072179 1.343947 4.036336 4.584165 29 C 7.802001 3.615414 2.349650 4.947077 5.053629 30 C 6.869158 2.344335 3.607736 4.795158 4.628938 31 C 5.549286 1.353449 4.062862 3.679164 3.618193 32 H 8.066249 6.860441 6.598685 4.739457 3.123442 33 H 6.731481 3.329378 4.888931 4.256042 2.134222 34 H 4.164959 4.768172 5.749199 0.974529 3.209945 35 H 2.834520 2.249451 6.202286 3.358482 4.122529 36 H 2.452787 7.156294 10.634274 6.078247 6.865036 37 H 4.417685 8.637389 11.407001 6.613961 7.305886 38 H 6.771033 10.732365 12.757221 8.027467 8.819034 39 H 7.120638 9.728940 9.893031 5.845932 7.486264 40 H 4.918579 7.346003 8.077757 3.670130 5.633724 41 H 6.582429 4.511668 2.585861 2.263388 3.717823 42 H 8.834458 4.505964 2.589252 5.990065 6.015989 43 H 7.292130 2.556658 4.508675 5.761253 5.358844 44 H 4.094528 2.295681 6.139019 3.359589 2.079095 45 H 3.531384 3.836731 6.740428 2.705690 2.048227 46 H 4.207406 4.672376 5.544379 2.582671 5.136406 47 H 3.481088 4.401131 6.593582 3.918721 5.940848 48 H 4.619286 3.528028 4.881538 3.307603 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481041 6.442450 0.000000 9 N 9.225231 11.340833 7.628540 0.000000 10 C 1.319571 1.359511 5.768982 10.034164 0.000000 11 C 2.201634 1.320710 5.661383 11.375635 2.088905 12 C 2.435626 3.602627 3.348286 10.005522 3.475080 13 C 3.281264 4.363711 2.969705 10.016195 4.256177 14 C 4.615486 5.856805 2.477411 10.048809 5.712247 15 C 5.708844 6.853218 3.164389 10.350695 6.722716 16 C 4.748336 6.427491 1.301726 8.885642 6.007461 17 C 6.098376 8.074300 2.308076 7.753212 7.415460 18 C 5.303447 7.402537 1.381215 6.860019 6.611354 19 C 8.298912 10.465946 6.487999 1.157935 9.189635 20 C 5.692392 7.917639 2.466479 5.385868 6.926838 21 C 6.610009 8.854427 3.731797 4.830898 7.808909 22 C 7.331579 9.585816 4.877077 3.508268 8.429468 23 C 7.242097 9.464631 5.082446 2.596090 8.247653 24 C 6.414456 8.593313 4.250723 3.508515 7.415077 25 C 5.583663 7.777291 2.869303 4.832064 6.710017 26 C 3.967609 4.256084 4.434067 11.371711 4.565343 27 C 4.310302 4.309772 5.216402 11.584440 4.639206 28 C 5.374097 4.839011 6.564865 12.913080 5.452611 29 C 6.066499 5.297396 7.223490 13.976966 6.131385 30 C 5.828468 5.249894 6.683811 13.809023 6.074980 31 C 4.846312 4.746995 5.348135 12.568721 5.339840 32 H 2.099642 2.152052 6.401843 9.771494 1.080743 33 H 3.229943 2.150831 6.134003 12.303624 3.150048 34 H 3.215901 4.977390 1.977848 8.181068 4.339021 35 H 5.108563 6.101129 3.321216 10.943588 6.142784 36 H 6.974741 8.973187 3.350914 7.706362 8.280838 37 H 6.980427 9.174089 4.069008 5.637111 8.203908 38 H 8.165869 10.403370 5.836397 3.487673 9.236060 39 H 6.665892 8.739669 4.893261 3.488174 7.545774 40 H 5.160384 7.247003 2.520727 5.647836 6.257228 41 H 4.110071 4.392310 4.984846 10.808156 4.448965 42 H 7.002975 6.004061 8.298574 14.987216 6.939160 43 H 6.625256 5.927548 7.431456 14.701545 6.848231 44 H 3.264334 3.970952 4.034993 10.905888 4.128836 45 H 2.521797 4.196688 2.733836 9.136837 3.756408 46 H 5.583604 6.871982 2.968331 9.612912 6.585092 47 H 6.623978 7.853685 3.464507 10.531361 7.699993 48 H 6.029583 6.830817 4.169392 11.308717 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339830 1.550134 0.000000 14 C 4.754950 2.547340 1.559959 0.000000 15 C 5.827335 3.914036 2.551062 1.534591 0.000000 16 C 5.435136 2.956874 2.518776 1.506668 2.483359 17 C 7.216352 4.762581 4.810567 3.914174 4.677898 18 C 6.681223 4.355776 4.268532 3.669724 4.344240 19 C 10.415422 8.933330 8.936721 8.922451 9.254797 20 C 7.408718 5.334207 5.287054 4.936522 5.475395 21 C 8.397909 6.367222 6.524144 6.143340 6.765170 22 C 9.284912 7.447091 7.593984 7.342804 7.879512 23 C 9.286080 7.636776 7.628234 7.536894 7.918303 24 C 8.403396 6.804532 6.607638 6.599924 6.859380 25 C 7.418853 5.607390 5.350661 5.237017 5.548739 26 C 3.205137 2.506588 1.523979 2.531172 3.006430 27 C 3.593355 3.568861 2.536984 3.623738 3.675329 28 C 4.221531 4.698873 3.806981 4.768852 4.683661 29 C 4.521240 5.054500 4.348130 5.121316 5.137266 30 C 4.213688 4.367947 3.843129 4.414485 4.679714 31 C 3.558009 3.090512 2.553821 3.112266 3.643411 32 H 3.132516 4.460998 5.181556 6.618921 7.568541 33 H 1.081515 2.856767 3.538018 4.810384 5.840118 34 H 4.350085 2.645661 1.931015 2.509193 3.071348 35 H 4.876547 2.762282 2.165304 1.092975 2.159884 36 H 8.138795 5.719120 5.868518 4.950106 5.679084 37 H 8.633262 6.514518 6.807216 6.304202 7.042452 38 H 10.123824 8.306806 8.554095 8.274233 8.860574 39 H 8.658360 7.268986 6.956773 7.080158 7.202052 40 H 6.865501 5.126906 4.638730 4.612705 4.771618 41 H 3.907196 3.820871 2.739722 3.875050 3.818976 42 H 5.344880 6.099526 5.431068 6.173095 6.106326 43 H 4.866573 5.044451 4.688199 5.085143 5.396904 44 H 2.735799 1.091202 2.188984 2.810397 4.234239 45 H 3.311975 1.091438 2.178580 2.765558 4.189095 46 H 6.001783 4.198314 2.769945 2.164908 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788107 4.239771 2.812162 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774165 2.455044 2.421085 23 C 6.315429 5.195694 4.263944 1.438154 2.789779 24 C 5.539928 4.939395 3.765115 2.454976 2.421167 25 C 4.155720 3.758911 2.487246 3.722104 1.400458 26 C 3.861015 6.236307 5.758708 10.319299 6.777346 27 C 4.886682 7.252468 6.585222 10.595941 7.417490 28 C 6.136732 8.537702 7.935276 11.943180 8.798841 29 C 6.574812 8.974358 8.560528 12.967546 9.573612 30 C 5.854532 8.179457 7.946962 12.750062 9.092420 31 C 4.506645 6.814096 6.585691 11.490369 7.752081 32 H 6.803330 8.041403 7.145975 9.020252 7.254857 33 H 5.688022 7.593472 7.199363 11.311965 8.078390 34 H 2.488811 4.244440 3.228608 7.126981 3.829413 35 H 2.120834 4.259162 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601551 2.936636 37 H 4.818129 2.734840 2.724670 4.588556 2.160833 38 H 6.861862 5.068367 4.649394 2.673600 3.405609 39 H 6.185299 5.879646 4.636446 2.673583 3.405819 40 H 3.776323 4.027467 2.685805 4.597539 2.150716 41 H 4.924845 7.180332 6.336997 9.863347 6.983874 42 H 7.639942 10.041099 9.638632 13.992602 10.647015 43 H 6.488372 8.720223 8.631107 13.624522 9.850645 44 H 3.342827 5.069590 4.941412 9.816851 6.063093 45 H 2.571805 3.923465 3.505994 8.053123 4.429669 46 H 2.756898 4.791131 4.174011 8.553739 5.068485 47 H 2.695052 4.494709 4.395792 9.426857 5.581160 48 H 3.437680 5.711734 5.399117 10.229179 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407063 1.400026 0.000000 24 C 2.791630 2.429169 1.399071 0.000000 25 C 2.417286 2.791983 2.407331 1.386970 0.000000 26 C 8.038177 9.086525 9.048279 7.955080 6.740150 27 C 8.738895 9.656894 9.422240 8.215504 7.123178 28 C 10.120807 11.042773 10.790435 9.565344 8.493507 29 C 10.854732 11.875775 11.752160 10.585360 9.433383 30 C 10.305498 11.423940 11.461627 10.390977 9.153341 31 C 8.942567 10.082169 10.175545 9.153867 7.886922 32 H 8.055098 8.510726 8.220107 7.432327 6.915288 33 H 9.090235 10.064958 10.129785 9.235282 8.168589 34 H 5.154744 6.041350 5.872635 4.756433 3.573417 35 H 6.798247 8.069778 8.394586 7.545727 6.169665 36 H 2.924826 4.245389 5.261216 5.280078 4.283752 37 H 1.084662 2.135825 3.386932 3.876083 3.403842 38 H 2.149354 1.084012 2.156847 3.409662 3.875952 39 H 3.875744 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326514 9.129844 8.761525 7.499715 6.508648 42 H 11.934024 12.945465 12.795721 11.609545 10.477801 43 H 11.013562 12.184061 12.307441 11.285911 10.016254 44 H 7.009764 8.170539 8.489850 7.732927 6.498051 45 H 5.365057 6.456353 6.741770 6.029272 4.846790 46 H 6.425266 7.410933 7.280224 6.125182 4.893795 47 H 6.780481 7.934155 8.075870 7.110748 5.798496 48 H 7.825603 8.926439 8.915825 7.805267 6.523451 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532962 5.462931 6.244242 7.014427 7.069463 33 H 3.045253 3.540185 3.908208 3.884732 3.429489 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743045 4.022254 4.969792 5.021807 4.066066 36 H 7.287365 8.326461 9.605256 10.008541 9.167169 37 H 8.326625 9.166146 10.530131 11.147977 10.475023 38 H 10.060488 10.675872 12.061992 12.863608 12.365162 39 H 8.191607 8.269788 9.571476 10.685910 10.631820 40 H 5.930610 6.197825 7.548616 8.540421 8.353457 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746683 3.990761 4.917887 4.969548 4.035284 45 H 3.457256 4.471178 5.688347 6.113844 5.417627 46 H 3.347394 3.694099 4.800138 5.516431 5.289825 47 H 4.007576 4.730944 5.656619 5.990074 5.435390 48 H 2.667834 3.178189 3.938662 4.280918 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375673 0.000000 33 H 2.971772 4.165241 0.000000 34 H 4.434364 4.967805 4.926326 0.000000 35 H 2.796751 7.125202 4.719871 3.514824 0.000000 36 H 7.805893 8.862612 8.517821 5.285147 5.201967 37 H 9.093510 8.520114 9.255256 5.683799 6.805550 38 H 11.009773 9.279361 10.905243 7.065414 8.938875 39 H 9.467392 7.467614 9.521260 5.037045 8.088451 40 H 7.143337 6.520984 7.581704 2.782617 5.628288 41 H 3.371846 5.124663 4.129476 3.185819 4.516370 42 H 3.388286 7.772735 4.646748 6.937085 6.028555 43 H 2.134559 7.862657 3.941965 6.556737 4.534212 44 H 2.799883 5.165120 2.693954 3.631326 2.579795 45 H 4.099200 4.604724 3.798471 2.526325 3.094635 46 H 4.288389 7.320208 6.177609 2.623595 3.062939 47 H 4.441995 8.546112 6.759272 3.893388 2.514760 48 H 3.111575 7.776588 5.647229 3.725150 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304589 0.000000 38 H 4.709081 2.464151 0.000000 39 H 6.294500 4.960163 4.302347 0.000000 40 H 4.753800 4.298221 4.959739 2.479160 0.000000 41 H 8.257105 8.866435 10.171802 7.449278 5.535773 42 H 11.070752 12.231061 13.937643 11.671081 9.565512 43 H 9.656053 11.097392 13.092072 11.581001 9.260666 44 H 5.955590 7.009312 8.973172 8.261296 6.070320 45 H 4.829163 5.474972 7.277825 6.600969 4.538296 46 H 5.804336 6.860892 8.438126 6.353322 4.009219 47 H 5.388491 6.968744 8.867405 7.527533 5.133095 48 H 6.710696 8.105399 9.918132 8.070762 5.680641 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485104 5.966867 4.506954 0.000000 45 H 4.552401 7.169270 6.066820 1.778052 0.000000 46 H 3.522588 6.479417 6.126622 4.755411 4.377780 47 H 4.895916 6.910533 6.020034 4.915177 4.848635 48 H 3.518309 5.183445 4.621821 4.442186 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8909162241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000014 -0.000030 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1411 184. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000002955 -0.000001179 2 9 -0.000001084 -0.000001265 -0.000000284 3 9 0.000000916 0.000002891 0.000000948 4 8 0.000000631 0.000000915 0.000000323 5 7 -0.000002650 0.000000707 0.000001105 6 7 -0.000001696 0.000001388 0.000001183 7 7 -0.000003006 0.000001955 0.000001989 8 7 0.000000682 -0.000000795 -0.000000767 9 7 0.000001161 0.000001277 0.000000026 10 6 -0.000002418 0.000002425 0.000001416 11 6 -0.000002422 0.000001093 0.000001021 12 6 -0.000000939 -0.000000202 0.000000083 13 6 -0.000000389 -0.000000270 0.000000333 14 6 0.000000869 -0.000000725 -0.000000481 15 6 0.000001526 -0.000000969 -0.000000840 16 6 0.000000142 -0.000001747 -0.000000619 17 6 -0.000000056 -0.000002557 -0.000000972 18 6 0.000000362 -0.000001452 -0.000000910 19 6 0.000001387 0.000000696 0.000000240 20 6 0.000000523 -0.000000857 -0.000000344 21 6 0.000000156 -0.000001384 -0.000000496 22 6 0.000000089 -0.000000692 -0.000000503 23 6 0.000001043 0.000000141 -0.000000082 24 6 0.000001179 0.000000854 -0.000000498 25 6 0.000001638 -0.000000047 -0.000000374 26 6 0.000000137 0.000000387 -0.000000100 27 6 0.000000547 0.000001342 0.000000569 28 6 0.000000561 0.000001878 0.000000399 29 6 0.000000128 0.000001182 0.000000407 30 6 -0.000000425 0.000000049 0.000000296 31 6 -0.000000560 -0.000000156 -0.000000275 32 1 -0.000002822 0.000002884 0.000002008 33 1 -0.000002583 0.000000984 0.000001004 34 1 0.000000479 0.000000523 0.000000025 35 1 0.000000130 -0.000001772 -0.000000736 36 1 0.000000083 -0.000003304 -0.000001341 37 1 -0.000000232 -0.000002215 -0.000000827 38 1 0.000000034 -0.000001258 -0.000000447 39 1 0.000001911 0.000001510 0.000000116 40 1 0.000001536 0.000000547 -0.000000195 41 1 0.000000819 0.000002032 0.000000646 42 1 0.000000140 0.000001460 0.000000599 43 1 -0.000000870 -0.000000476 0.000000078 44 1 -0.000001965 -0.000000963 0.000000170 45 1 -0.000001547 -0.000000579 0.000000192 46 1 0.000002331 -0.000000181 -0.000000695 47 1 0.000002366 -0.000001610 -0.000001324 48 1 0.000001972 -0.000000689 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000098 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= -1.91D-11 DEPred=-9.96D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.06236963D-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: 0.67127 0.32873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 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-3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000025 0.000004 NO Predicted change in Energy=-2.420319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947811 6.665225 2 9 0 -2.011082 10.803302 2.889624 3 9 0 2.350918 9.528672 -0.057000 4 8 0 1.107008 8.410695 4.442768 5 7 0 1.134005 11.171112 5.057323 6 7 0 2.182991 10.901952 5.860204 7 7 0 2.700917 12.556609 4.412181 8 7 0 -0.483141 7.355960 6.490741 9 7 0 3.712773 4.224509 12.038978 10 6 0 3.095356 11.756912 5.438422 11 6 0 1.461365 12.153693 4.199002 12 6 0 -0.086775 10.393095 5.138054 13 6 0 -0.044956 9.172881 4.182939 14 6 0 -1.330290 8.308147 4.366303 15 6 0 -1.303750 7.079569 3.447139 16 6 0 -1.463345 7.861024 5.798932 17 6 0 -2.194675 7.256124 8.036023 18 6 0 -0.876023 7.013156 7.769758 19 6 0 2.938095 4.697855 11.320207 20 6 0 0.107444 6.424298 8.696808 21 6 0 -0.143031 6.371680 10.074288 22 6 0 0.779574 5.803381 10.938315 23 6 0 1.975749 5.285411 10.427484 24 6 0 2.242397 5.340039 9.055145 25 6 0 1.310149 5.907429 8.199185 26 6 0 0.061339 9.664370 2.744310 27 6 0 1.175562 9.352820 1.966129 28 6 0 1.266253 9.841958 0.672074 29 6 0 0.287208 10.640517 0.103484 30 6 0 -0.829295 10.957358 0.870825 31 6 0 -0.919826 10.467444 2.162861 32 1 0 4.075966 11.809849 5.889652 33 1 0 0.773243 12.537874 3.458349 34 1 0 0.973103 7.974692 5.303974 35 1 0 -2.195475 8.928518 4.118938 36 1 0 -2.751178 7.051705 8.938611 37 1 0 -1.057140 6.792131 10.479402 38 1 0 0.584336 5.765783 12.003938 39 1 0 3.171372 4.937323 8.667609 40 1 0 1.505788 5.947213 7.133924 41 1 0 1.965741 8.735895 2.374013 42 1 0 0.400649 11.001993 -0.911400 43 1 0 -1.628458 11.578212 0.483464 44 1 0 -0.935158 11.038191 4.903917 45 1 0 -0.171144 10.053144 6.171763 46 1 0 -0.415908 6.478994 3.655722 47 1 0 -2.191694 6.465511 3.611386 48 1 0 -1.283288 7.386199 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828581 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455337 3.837418 5.507702 2.828128 0.000000 6 N 5.988032 5.140460 6.076792 3.061573 1.348124 7 N 7.641827 5.253114 5.409665 4.441856 2.188842 8 N 2.555499 5.214098 7.458249 2.799149 4.384658 9 N 9.343796 12.639372 13.277857 9.056300 10.180808 10 C 7.260739 5.786317 5.976530 4.017715 2.082138 11 C 6.583841 3.949167 5.078936 3.767629 1.345119 12 C 4.072407 2.987753 5.803289 2.416289 1.449873 13 C 4.022150 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840159 15 C 3.723322 3.831100 5.624384 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272340 17 C 1.716941 6.253128 9.556355 5.014542 5.939688 18 C 2.539520 6.282457 8.831710 4.117571 5.355941 19 C 8.188671 11.525866 12.374264 8.027281 9.185941 20 C 3.984498 7.575435 9.555076 4.800183 6.068931 21 C 4.696625 8.645709 10.900889 6.118349 7.059412 22 C 6.071652 9.877672 11.715113 7.006956 7.970208 23 C 6.755330 10.156834 11.316820 6.807271 8.011781 24 C 6.293540 9.271082 10.029337 5.656152 7.156292 25 C 4.977574 7.949314 9.075306 4.518658 6.132591 26 C 5.240892 2.369221 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584163 29 C 7.801997 3.615414 2.349650 4.947077 5.053625 30 C 6.869153 2.344334 3.607736 4.795158 4.628931 31 C 5.549280 1.353449 4.062862 3.679164 3.618187 32 H 8.066244 6.860427 6.598653 4.739455 3.123442 33 H 6.731453 3.329363 4.888970 4.256065 2.134222 34 H 4.164956 4.768174 5.749198 0.974528 3.209957 35 H 2.834520 2.249451 6.202285 3.358483 4.122527 36 H 2.452788 7.156288 10.634273 6.078244 6.865023 37 H 4.417687 8.637374 11.406984 6.613943 7.305856 38 H 6.771034 10.732358 12.757208 8.027455 8.819023 39 H 7.120636 9.728960 9.893050 5.845955 7.486331 40 H 4.918576 7.346023 8.077777 3.670162 5.633792 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834456 4.505964 2.589252 5.990065 6.015984 43 H 7.292124 2.556657 4.508675 5.761253 5.358836 44 H 4.094499 2.295683 6.139026 3.359589 2.079095 45 H 3.531368 3.836736 6.740426 2.705686 2.048228 46 H 4.207417 4.672379 5.544381 2.582669 5.136408 47 H 3.481106 4.401135 6.593583 3.918720 5.940849 48 H 4.619297 3.528034 4.881538 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481059 6.442468 0.000000 9 N 9.225276 11.340890 7.628540 0.000000 10 C 1.319571 1.359510 5.769003 10.034224 0.000000 11 C 2.201634 1.320710 5.661396 11.375677 2.088905 12 C 2.435626 3.602626 3.348291 10.005537 3.475080 13 C 3.281258 4.363713 2.969707 10.016201 4.256174 14 C 4.615486 5.856805 2.477410 10.048808 5.712247 15 C 5.708840 6.853220 3.164380 10.350680 6.722714 16 C 4.748343 6.427494 1.301726 8.885642 6.007468 17 C 6.098378 8.074293 2.308076 7.753211 7.415461 18 C 5.303461 7.402547 1.381215 6.860019 6.611369 19 C 8.298954 10.465998 6.487999 1.157935 9.189691 20 C 5.692416 7.917662 2.466479 5.385868 6.926867 21 C 6.610011 8.854425 3.731795 4.830898 7.808913 22 C 7.331590 9.585827 4.877076 3.508269 8.429484 23 C 7.242135 9.464674 5.082446 2.596090 8.247702 24 C 6.414518 8.593383 4.250725 3.508515 7.415152 25 C 5.583721 7.777354 2.869305 4.832063 6.710084 26 C 3.967595 4.256080 4.434068 11.371716 4.565330 27 C 4.310284 4.309773 5.216403 11.584443 4.639191 28 C 5.374076 4.839007 6.564865 12.913083 5.452591 29 C 6.066480 5.297384 7.223490 13.976970 6.131362 30 C 5.828451 5.249877 6.683812 13.809029 6.074959 31 C 4.846300 4.746982 5.348137 12.568727 5.339824 32 H 2.099642 2.152052 6.401866 9.771566 1.080743 33 H 3.229944 2.150831 6.134014 12.303661 3.150048 34 H 3.215909 4.977409 1.977850 8.181072 4.339035 35 H 5.108564 6.101123 3.321216 10.943589 6.142781 36 H 6.974741 8.973175 3.350915 7.706360 8.280837 37 H 6.980406 9.174060 4.069005 5.637112 8.203887 38 H 8.165867 10.403365 5.836395 3.487674 9.236062 39 H 6.665975 8.739767 4.893263 3.488173 7.545875 40 H 5.160465 7.247091 2.520732 5.647836 6.257320 41 H 4.110052 4.392320 4.984846 10.808158 4.448953 42 H 7.002955 6.004047 8.298574 14.987220 6.939135 43 H 6.625241 5.927527 7.431456 14.701552 6.848209 44 H 3.264338 3.970950 4.034992 10.905899 4.128838 45 H 2.521804 4.196689 2.733842 9.136849 3.756413 46 H 5.583599 6.871989 2.968320 9.612892 6.585091 47 H 6.623976 7.853686 3.464497 10.531340 7.699993 48 H 6.029576 6.830818 4.169385 11.308702 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956871 2.518775 1.506668 2.483359 17 C 7.216339 4.762568 4.810563 3.914174 4.677903 18 C 6.681227 4.355773 4.268531 3.669722 4.344237 19 C 10.415460 8.933343 8.936725 8.922450 9.254784 20 C 7.408733 5.334210 5.287055 4.936521 5.475388 21 C 8.397901 6.367208 6.524135 6.143336 6.765167 22 C 9.284915 7.447084 7.593977 7.342801 7.879506 23 C 9.286112 7.636786 7.628238 7.536892 7.918291 24 C 8.403452 6.804558 6.607651 6.599924 6.859362 25 C 7.418904 5.607416 5.350675 5.237017 5.548722 26 C 3.205141 2.506589 1.523979 2.531173 3.006432 27 C 3.593368 3.568862 2.536984 3.623738 3.675330 28 C 4.221541 4.698874 3.806981 4.768852 4.683663 29 C 4.521241 5.054501 4.348131 5.121316 5.137269 30 C 4.213681 4.367948 3.843129 4.414485 4.679716 31 C 3.558002 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181551 6.618921 7.568537 33 H 1.081515 2.856767 3.538030 4.810387 5.840129 34 H 4.350105 2.645665 1.931016 2.509191 3.071342 35 H 4.876541 2.762282 2.165304 1.092975 2.159884 36 H 8.138777 5.719104 5.868512 4.950107 5.679092 37 H 8.633229 6.514487 6.807198 6.304197 7.042454 38 H 10.123813 8.306790 8.554084 8.274229 8.860570 39 H 8.658439 7.269025 6.956794 7.080159 7.202030 40 H 6.865575 5.126950 4.638756 4.612708 4.771595 41 H 3.907215 3.820871 2.739721 3.875050 3.818977 42 H 5.344880 6.099527 5.431068 6.173095 6.106328 43 H 4.866561 5.044453 4.688199 5.085142 5.396906 44 H 2.735795 1.091203 2.188984 2.810391 4.234235 45 H 3.311974 1.091438 2.178579 2.765559 4.189095 46 H 6.001793 4.198312 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319303 6.777347 27 C 4.886682 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537700 7.935275 11.943182 8.798841 29 C 6.574812 8.974355 8.560527 12.967549 9.573612 30 C 5.854531 8.179454 7.946961 12.750067 9.092421 31 C 4.506645 6.814092 6.585690 11.490375 7.752082 32 H 6.803338 8.041409 7.145996 9.020319 7.254892 33 H 5.688021 7.593453 7.199363 11.311998 8.078400 34 H 2.488812 4.244438 3.228608 7.126985 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027463 2.685804 4.597539 2.150716 41 H 4.924845 7.180331 6.336995 9.863348 6.983873 42 H 7.639942 10.041097 9.638631 13.992606 10.647015 43 H 6.488370 8.720218 8.631105 13.624527 9.850645 44 H 3.342817 5.069567 4.941401 9.816860 6.063090 45 H 2.571805 3.923452 3.505991 8.053134 4.429672 46 H 2.756897 4.791136 4.174006 8.553720 5.068475 47 H 2.695052 4.494718 4.395789 9.426838 5.581151 48 H 3.437681 5.711739 5.399114 10.229165 6.520905 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038169 9.086519 9.048282 7.955092 6.740163 27 C 8.738886 9.656887 9.422242 8.215516 7.123189 28 C 10.120798 11.042766 10.790437 9.565355 8.493518 29 C 10.854723 11.875769 11.752162 10.585371 9.433394 30 C 10.305490 11.423935 11.461631 10.390989 9.153352 31 C 8.942559 10.082165 10.175550 9.153879 7.886934 32 H 8.055110 8.510749 8.220166 7.432412 6.915363 33 H 9.090223 10.064956 10.129811 9.235332 8.168634 34 H 5.154735 6.041344 5.872638 4.756446 3.573432 35 H 6.798246 8.069778 8.394587 7.545729 6.169668 36 H 2.924829 4.245391 5.261214 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326504 9.129836 8.761525 7.499726 6.508659 42 H 11.934016 12.945459 12.795723 11.609555 10.477811 43 H 11.013554 12.184056 12.307445 11.285922 10.016264 44 H 7.009745 8.170527 8.489856 7.732948 6.498070 45 H 5.365042 6.456344 6.741779 6.029297 4.846816 46 H 6.425261 7.410924 7.280208 6.125159 4.893773 47 H 6.780481 7.934150 8.075853 7.110721 5.798470 48 H 7.825599 8.926433 8.915813 7.805251 6.523436 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462908 6.244213 7.014397 7.069438 33 H 3.045272 3.540218 3.908241 3.884754 3.429496 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287361 8.326459 9.605254 10.008538 9.167165 37 H 8.326608 9.166129 10.530114 11.147961 10.475008 38 H 10.060478 10.675860 12.061980 12.863597 12.365153 39 H 8.191627 8.269807 9.571495 10.685929 10.631839 40 H 5.930633 6.197848 7.548637 8.540441 8.353477 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688347 6.113845 5.417629 46 H 3.347396 3.694100 4.800141 5.516434 5.289828 47 H 4.007578 4.730945 5.656620 5.990076 5.435393 48 H 2.667836 3.178190 3.938664 4.280921 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434365 4.967817 4.926348 0.000000 35 H 2.796750 7.125200 4.719864 3.514824 0.000000 36 H 7.805889 8.862616 8.517796 5.285145 5.201968 37 H 9.093494 8.520098 9.255218 5.683783 6.805547 38 H 11.009764 9.279370 10.905227 7.065403 8.938874 39 H 9.467412 7.467727 9.521333 5.037066 8.088455 40 H 7.143358 6.521083 7.581773 2.782649 5.628292 41 H 3.371846 5.124642 4.129513 3.185817 4.516369 42 H 3.388286 7.772702 4.646769 6.937084 6.028554 43 H 2.134559 7.862632 3.941962 6.556737 4.534210 44 H 2.799888 5.165122 2.693947 3.631327 2.579790 45 H 4.099203 4.604730 3.798468 2.526326 3.094640 46 H 4.288392 7.320204 6.177626 2.623585 3.062939 47 H 4.441997 8.546110 6.759279 3.893382 2.514761 48 H 3.111579 7.776578 5.647244 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304600 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753793 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866417 10.171789 7.449298 5.535797 42 H 11.070749 12.231045 13.937632 11.671099 9.565530 43 H 9.656049 11.097376 13.092063 11.581020 9.260684 44 H 5.955565 7.009276 8.973151 8.261329 6.070354 45 H 4.829147 5.474939 7.277807 6.601007 4.538339 46 H 5.804343 6.860893 8.438120 6.353294 4.009189 47 H 5.388503 6.968754 8.867406 7.527498 5.133057 48 H 6.710703 8.105400 9.918127 8.070742 5.680621 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506960 0.000000 45 H 4.552398 7.169272 6.066823 1.778052 0.000000 46 H 3.522588 6.479420 6.126625 4.755407 4.377776 47 H 4.895916 6.910536 6.020037 4.915173 4.848635 48 H 3.518308 5.183448 4.621825 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905546278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2416 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2416 2075. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000002969 -0.000001217 2 9 -0.000000997 -0.000001300 -0.000000286 3 9 0.000001006 0.000002867 0.000000890 4 8 0.000000458 0.000000870 0.000000241 5 7 -0.000002118 0.000000645 0.000001001 6 7 -0.000002113 0.000001526 0.000001100 7 7 -0.000002746 0.000002116 0.000001731 8 7 0.000000645 -0.000000836 -0.000000611 9 7 0.000001289 0.000001268 0.000000154 10 6 -0.000002569 0.000002256 0.000001586 11 6 -0.000002619 0.000001059 0.000001194 12 6 -0.000001210 -0.000000185 0.000000248 13 6 -0.000000175 -0.000000069 0.000000048 14 6 0.000000627 -0.000001017 -0.000000564 15 6 0.000001753 -0.000000892 -0.000000864 16 6 0.000000352 -0.000001543 -0.000000700 17 6 0.000000076 -0.000002625 -0.000001114 18 6 0.000000428 -0.000001472 -0.000000753 19 6 0.000000983 0.000000875 -0.000000142 20 6 0.000000600 -0.000000906 -0.000000500 21 6 0.000000198 -0.000001456 -0.000000556 22 6 0.000000467 -0.000000922 -0.000000542 23 6 0.000001053 0.000000160 -0.000000109 24 6 0.000001322 0.000000773 0.000000036 25 6 0.000001350 0.000000126 -0.000000285 26 6 0.000000047 0.000000394 0.000000073 27 6 0.000000449 0.000001442 0.000000524 28 6 0.000000530 0.000001817 0.000000590 29 6 0.000000088 0.000001177 0.000000433 30 6 -0.000000456 0.000000086 0.000000203 31 6 -0.000000469 -0.000000283 -0.000000003 32 1 -0.000002794 0.000002924 0.000001980 33 1 -0.000002579 0.000000852 0.000000998 34 1 0.000000476 0.000000551 0.000000078 35 1 0.000000130 -0.000001750 -0.000000742 36 1 0.000000045 -0.000003289 -0.000001352 37 1 -0.000000291 -0.000002259 -0.000000846 38 1 0.000000024 -0.000001279 -0.000000542 39 1 0.000001840 0.000001604 0.000000126 40 1 0.000001534 0.000000595 -0.000000209 41 1 0.000000838 0.000002014 0.000000589 42 1 0.000000120 0.000001480 0.000000572 43 1 -0.000000828 -0.000000460 0.000000037 44 1 -0.000001867 -0.000000927 0.000000150 45 1 -0.000001498 -0.000000574 0.000000179 46 1 0.000002268 -0.000000198 -0.000000705 47 1 0.000002296 -0.000001626 -0.000001307 48 1 0.000001942 -0.000000640 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001243 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 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= -1.36D-12 DEPred=-2.42D-11 R= 5.64D-02 Trust test= 5.64D-02 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.77995654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08659 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 -0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23791 0.00000 0.00000 -0.00001 -0.00001 1.23791 D6 -0.88182 -0.00000 0.00000 -0.00001 -0.00001 -0.88183 D7 -2.98005 0.00000 0.00000 -0.00001 -0.00001 -2.98005 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 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D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000034 0.000004 NO Predicted change in Energy=-1.976122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947779 6.665217 2 9 0 -2.011084 10.803313 2.889627 3 9 0 2.350903 9.528663 -0.057007 4 8 0 1.106998 8.410689 4.442762 5 7 0 1.134020 11.171095 5.057328 6 7 0 2.182991 10.901931 5.860229 7 7 0 2.700964 12.556560 4.412190 8 7 0 -0.483144 7.355972 6.490743 9 7 0 3.712794 4.224556 12.038983 10 6 0 3.095375 11.756872 5.438449 11 6 0 1.461409 12.153659 4.198998 12 6 0 -0.086771 10.393096 5.138052 13 6 0 -0.044963 9.172882 4.182937 14 6 0 -1.330301 8.308156 4.366305 15 6 0 -1.303774 7.079582 3.447135 16 6 0 -1.463353 7.861026 5.798932 17 6 0 -2.194687 7.256094 8.036014 18 6 0 -0.876029 7.013151 7.769755 19 6 0 2.938111 4.697893 11.320211 20 6 0 0.107443 6.424303 8.696806 21 6 0 -0.143050 6.371646 10.074282 22 6 0 0.779561 5.803357 10.938310 23 6 0 1.975759 5.285437 10.427485 24 6 0 2.242426 5.340105 9.055152 25 6 0 1.310173 5.907483 8.199190 26 6 0 0.061331 9.664371 2.744308 27 6 0 1.175551 9.352816 1.966124 28 6 0 1.266242 9.841954 0.672069 29 6 0 0.287200 10.640519 0.103482 30 6 0 -0.829300 10.957365 0.870826 31 6 0 -0.919831 10.467451 2.162862 32 1 0 4.075978 11.809801 5.889692 33 1 0 0.773304 12.537839 3.458328 34 1 0 0.973095 7.974692 5.303972 35 1 0 -2.195484 8.928533 4.118947 36 1 0 -2.751191 7.051660 8.938596 37 1 0 -1.057179 6.792058 10.479392 38 1 0 0.584307 5.765729 12.003928 39 1 0 3.171420 4.937426 8.667621 40 1 0 1.505827 5.947297 7.133933 41 1 0 1.965727 8.735885 2.374006 42 1 0 0.400640 11.001995 -0.911402 43 1 0 -1.628461 11.578224 0.483467 44 1 0 -0.935144 11.038204 4.903910 45 1 0 -0.171149 10.053147 6.171760 46 1 0 -0.415934 6.479000 3.655709 47 1 0 -2.191720 6.465528 3.611386 48 1 0 -1.283318 7.386215 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828599 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660346 4.226028 4.800530 0.000000 5 N 5.455364 3.837430 5.507705 2.828121 0.000000 6 N 5.988045 5.140473 6.076820 3.061579 1.348124 7 N 7.641856 5.253139 5.409660 4.441837 2.188842 8 N 2.555499 5.214095 7.458247 2.799144 4.384639 9 N 9.343797 12.639364 13.277849 9.056293 10.180765 10 C 7.260756 5.786336 5.976553 4.017709 2.082138 11 C 6.583877 3.949189 5.078916 3.767606 1.345119 12 C 4.072437 2.987754 5.803287 2.416289 1.449873 13 C 4.022162 2.862968 4.883019 1.405511 2.479399 14 C 2.842660 2.978229 5.882737 2.440653 3.840158 15 C 3.723304 3.831093 5.624382 2.928300 5.027529 16 C 1.734084 4.173861 7.184816 2.957706 4.272339 17 C 1.716941 6.253141 9.556356 5.014546 5.939705 18 C 2.539520 6.282461 8.831709 4.117571 5.355937 19 C 8.188672 11.525859 12.374257 8.027274 9.185902 20 C 3.984498 7.575435 9.555073 4.800180 6.068913 21 C 4.696624 8.645720 10.900898 6.118360 7.059422 22 C 6.071652 9.877679 11.715119 7.006963 7.970207 23 C 6.755331 10.156829 11.316814 6.807265 8.011747 24 C 6.293542 9.271067 10.029318 5.656131 7.156229 25 C 4.977576 7.949299 9.075288 4.518636 6.132531 26 C 5.240902 2.369221 3.620487 2.355819 2.961577 27 C 6.417442 3.620972 2.346366 2.650668 3.586559 28 C 7.575788 4.072179 1.343947 4.036335 4.584168 29 C 7.802006 3.615414 2.349650 4.947076 5.053633 30 C 6.869165 2.344334 3.607736 4.795158 4.628942 31 C 5.549293 1.353449 4.062862 3.679164 3.618198 32 H 8.066255 6.860447 6.598690 4.739453 3.123442 33 H 6.731498 3.329387 4.888920 4.256035 2.134222 34 H 4.164960 4.768173 5.749198 0.974529 3.209941 35 H 2.834522 2.249451 6.202289 3.358482 4.122529 36 H 2.452787 7.156303 10.634274 6.078249 6.865046 37 H 4.417685 8.637397 11.407004 6.613965 7.305895 38 H 6.771032 10.732371 12.757221 8.027469 8.819038 39 H 7.120638 9.728935 9.893019 5.845923 7.486243 40 H 4.918579 7.345998 8.077745 3.670118 5.633702 41 H 6.582430 4.511668 2.585862 2.263387 3.717822 42 H 8.834464 4.505964 2.589252 5.990065 6.015993 43 H 7.292137 2.556657 4.508675 5.761253 5.358849 44 H 4.094545 2.295682 6.139017 3.359589 2.079095 45 H 3.531394 3.836731 6.740428 2.705691 2.048227 46 H 4.207400 4.672372 5.544374 2.582672 5.136404 47 H 3.481077 4.401130 6.593583 3.918722 5.940848 48 H 4.619280 3.528023 4.881540 3.307608 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481032 6.442441 0.000000 9 N 9.225217 11.340814 7.628540 0.000000 10 C 1.319571 1.359510 5.768973 10.034144 0.000000 11 C 2.201633 1.320711 5.661376 11.375622 2.088905 12 C 2.435625 3.602627 3.348284 10.005519 3.475080 13 C 3.281265 4.363708 2.969703 10.016193 4.256177 14 C 4.615485 5.856803 2.477411 10.048810 5.712246 15 C 5.708845 6.853215 3.164392 10.350699 6.722715 16 C 4.748335 6.427490 1.301726 8.885642 6.007459 17 C 6.098379 8.074307 2.308076 7.753212 7.415464 18 C 5.303442 7.402534 1.381215 6.860019 6.611348 19 C 8.298898 10.465928 6.487999 1.157935 9.189617 20 C 5.692383 7.917630 2.466479 5.385868 6.926827 21 C 6.610007 8.854426 3.731797 4.830898 7.808905 22 C 7.331574 9.585812 4.877078 3.508269 8.429461 23 C 7.242084 9.464615 5.082446 2.596090 8.247636 24 C 6.414435 8.593287 4.250723 3.508515 7.415050 25 C 5.583643 7.777268 2.869303 4.832063 6.709992 26 C 3.967613 4.256084 4.434065 11.371708 4.565345 27 C 4.310307 4.309768 5.216400 11.584435 4.639208 28 C 5.374103 4.839010 6.564863 12.913075 5.452615 29 C 6.066506 5.297399 7.223488 13.976962 6.131392 30 C 5.828474 5.249900 6.683810 13.809021 6.074987 31 C 4.846318 4.747000 5.348135 12.568719 5.339846 32 H 2.099642 2.152052 6.401832 9.771470 1.080743 33 H 3.229944 2.150831 6.133999 12.303613 3.150048 34 H 3.215898 4.977381 1.977845 8.181066 4.339014 35 H 5.108562 6.101129 3.321215 10.943587 6.142783 36 H 6.974747 8.973198 3.350914 7.706362 8.280845 37 H 6.980432 9.174098 4.069009 5.637111 8.203914 38 H 8.165869 10.403371 5.836398 3.487674 9.236059 39 H 6.665865 8.739635 4.893261 3.488173 7.545739 40 H 5.160356 7.246972 2.520727 5.647836 6.257196 41 H 4.110074 4.392303 4.984843 10.808150 4.448964 42 H 7.002983 6.004064 8.298572 14.987211 6.939167 43 H 6.625262 5.927556 7.431455 14.701543 6.848239 44 H 3.264334 3.970954 4.034993 10.905887 4.128837 45 H 2.521797 4.196689 2.733833 9.136836 3.756408 46 H 5.583604 6.871976 2.968336 9.612918 6.585088 47 H 6.623977 7.853682 3.464509 10.531364 7.699992 48 H 6.029586 6.830816 4.169395 11.308722 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339827 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827332 3.914036 2.551062 1.534592 0.000000 16 C 5.435137 2.956876 2.518777 1.506668 2.483358 17 C 7.216361 4.762591 4.810571 3.914174 4.677894 18 C 6.681223 4.355779 4.268533 3.669724 4.344240 19 C 10.415410 8.933327 8.936718 8.922452 9.254801 20 C 7.408713 5.334208 5.287053 4.936522 5.475397 21 C 8.397911 6.367227 6.524146 6.143341 6.765170 22 C 9.284911 7.447095 7.593985 7.342805 7.879514 23 C 9.286069 7.636774 7.628232 7.536894 7.918307 24 C 8.403377 6.804524 6.607633 6.599924 6.859385 25 C 7.418836 5.607383 5.350655 5.237017 5.548744 26 C 3.205136 2.506588 1.523979 2.531173 3.006429 27 C 3.593351 3.568861 2.536984 3.623738 3.675328 28 C 4.221528 4.698873 3.806981 4.768852 4.683660 29 C 4.521240 5.054500 4.348131 5.121317 5.137265 30 C 4.213692 4.367948 3.843129 4.414486 4.679711 31 C 3.558012 3.090513 2.553821 3.112266 3.643409 32 H 3.132516 4.460997 5.181555 6.618919 7.568540 33 H 1.081515 2.856768 3.538015 4.810384 5.840116 34 H 4.350078 2.645661 1.931015 2.509193 3.071351 35 H 4.876547 2.762280 2.165304 1.092975 2.159884 36 H 8.138807 5.719131 5.868522 4.950107 5.679079 37 H 8.633273 6.514528 6.807221 6.304203 7.042451 38 H 10.123828 8.306812 8.554097 8.274234 8.860574 39 H 8.658334 7.268975 6.956766 7.080157 7.202059 40 H 6.865475 5.126894 4.638720 4.612705 4.771625 41 H 3.907187 3.820870 2.739721 3.875050 3.818977 42 H 5.344881 6.099526 5.431068 6.173096 6.106324 43 H 4.866579 5.044452 4.688199 5.085143 5.396900 44 H 2.735801 1.091202 2.188984 2.810397 4.234238 45 H 3.311976 1.091438 2.178580 2.765556 4.189095 46 H 6.001777 4.198313 2.769943 2.164907 1.091999 47 H 6.785682 4.710341 3.502143 2.169614 1.092012 48 H 5.788106 4.239772 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227933 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774165 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438154 2.789779 24 C 5.539928 4.939395 3.765115 2.454976 2.421167 25 C 4.155720 3.758912 2.487246 3.722104 1.400458 26 C 3.861016 6.236310 5.758709 10.319296 6.777345 27 C 4.886682 7.252469 6.585221 10.595936 7.417488 28 C 6.136732 8.537703 7.935275 11.943175 8.798839 29 C 6.574813 8.974361 8.560528 12.967542 9.573611 30 C 5.854534 8.179462 7.946963 12.750059 9.092420 31 C 4.506647 6.814102 6.585693 11.490368 7.752081 32 H 6.803326 8.041404 7.145968 9.020228 7.254843 33 H 5.688026 7.593484 7.199366 11.311956 8.078388 34 H 2.488811 4.244440 3.228607 7.126979 3.829410 35 H 2.120834 4.259163 4.328747 9.803586 5.703634 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818130 2.734840 2.724671 4.588556 2.160833 38 H 6.861863 5.068367 4.649394 2.673600 3.405609 39 H 6.185299 5.879647 4.636447 2.673582 3.405819 40 H 3.776323 4.027468 2.685805 4.597539 2.150717 41 H 4.924844 7.180332 6.336994 9.863341 6.983870 42 H 7.639943 10.041103 9.638633 13.992598 10.647013 43 H 6.488373 8.720229 8.631109 13.624520 9.850645 44 H 3.342832 5.069603 4.941418 9.816851 6.063096 45 H 2.571806 3.923475 3.505997 8.053123 4.429671 46 H 2.756898 4.791128 4.174012 8.553745 5.068489 47 H 2.695050 4.494701 4.395790 9.426860 5.581161 48 H 3.437680 5.711730 5.399117 10.229184 6.520914 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407063 1.400026 0.000000 24 C 2.791631 2.429169 1.399071 0.000000 25 C 2.417286 2.791983 2.407331 1.386970 0.000000 26 C 8.038179 9.086526 9.048277 7.955074 6.740145 27 C 8.738896 9.656893 9.422236 8.215497 7.123170 28 C 10.120807 11.042772 10.790431 9.565336 8.493500 29 C 10.854733 11.875776 11.752157 10.585353 9.433377 30 C 10.305501 11.423942 11.461625 10.390972 9.153337 31 C 8.942570 10.082172 10.175544 9.153863 7.886918 32 H 8.055093 8.510716 8.220086 7.432296 6.915260 33 H 9.090241 10.064960 10.129777 9.235266 8.168575 34 H 5.154744 6.041350 5.872633 4.756427 3.573410 35 H 6.798247 8.069778 8.394586 7.545726 6.169664 36 H 2.924825 4.245389 5.261216 5.280078 4.283753 37 H 1.084662 2.135824 3.386932 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326513 9.129842 8.761520 7.499707 6.508639 42 H 11.934026 12.945466 12.795718 11.609538 10.477795 43 H 11.013565 12.184063 12.307439 11.285906 10.016249 44 H 7.009772 8.170545 8.489850 7.732922 6.498047 45 H 5.365064 6.456358 6.741770 6.029267 4.846784 46 H 6.425268 7.410937 7.280230 6.125189 4.893802 47 H 6.780479 7.934154 8.075872 7.110754 5.798502 48 H 7.825604 8.926441 8.915830 7.805273 6.523456 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532965 5.462934 6.244248 7.014435 7.069471 33 H 3.045250 3.540176 3.908199 3.884728 3.429490 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022255 4.969794 5.021810 4.066068 36 H 7.287369 8.326463 9.605258 10.008545 9.167176 37 H 8.326630 9.166149 10.530134 11.147983 10.475030 38 H 10.060491 10.675874 12.061993 12.863611 12.365166 39 H 8.191599 8.269777 9.571465 10.685900 10.631812 40 H 5.930600 6.197814 7.548605 8.540412 8.353449 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746682 3.990759 4.917885 4.969546 4.035283 45 H 3.457257 4.471179 5.688348 6.113845 5.417627 46 H 3.347390 3.694095 4.800133 5.516426 5.289820 47 H 4.007576 4.730944 5.656619 5.990074 5.435389 48 H 2.667834 3.178191 3.938663 4.280917 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375679 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434364 4.967798 4.926320 0.000000 35 H 2.796753 7.125200 4.719874 3.514824 0.000000 36 H 7.805900 8.862616 8.517838 5.285148 5.201969 37 H 9.093516 8.520117 9.255269 5.683802 6.805551 38 H 11.009778 9.279357 10.905250 7.065415 8.938876 39 H 9.467385 7.467573 9.521237 5.037038 8.088450 40 H 7.143329 6.520948 7.581682 2.782605 5.628287 41 H 3.371846 5.124663 4.129465 3.185818 4.516371 42 H 3.388286 7.772743 4.646744 6.937084 6.028558 43 H 2.134559 7.862666 3.941971 6.556737 4.534214 44 H 2.799882 5.165121 2.693957 3.631326 2.579794 45 H 4.099200 4.604724 3.798473 2.526326 3.094630 46 H 4.288384 7.320204 6.177602 2.623598 3.062939 47 H 4.441994 8.546110 6.759272 3.893390 2.514762 48 H 3.111571 7.776590 5.647227 3.725155 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304587 0.000000 38 H 4.709080 2.464151 0.000000 39 H 6.294500 4.960163 4.302347 0.000000 40 H 4.753801 4.298222 4.959740 2.479160 0.000000 41 H 8.257105 8.866437 10.171802 7.449267 5.535761 42 H 11.070756 12.231066 13.937646 11.671070 9.565502 43 H 9.656061 11.097399 13.092077 11.580994 9.260659 44 H 5.955606 7.009325 8.973181 8.261287 6.070311 45 H 4.829174 5.474983 7.277833 6.600961 4.538285 46 H 5.804331 6.860893 8.438128 6.353331 4.009229 47 H 5.388481 6.968738 8.867402 7.527542 5.133105 48 H 6.710691 8.105399 9.918133 8.070770 5.680648 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485102 5.966866 4.506954 0.000000 45 H 4.552401 7.169271 6.066820 1.778052 0.000000 46 H 3.522585 6.479411 6.126616 4.755410 4.377780 47 H 4.895917 6.910534 6.020033 4.915178 4.848633 48 H 3.518313 5.183444 4.621816 4.442185 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722485 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8909042459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000001 -0.000012 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2267 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2772 373. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 -0.000002944 -0.000001216 2 9 -0.000001045 -0.000001295 -0.000000245 3 9 0.000000933 0.000002884 0.000000957 4 8 0.000000545 0.000000872 0.000000300 5 7 -0.000002400 0.000000908 0.000000760 6 7 -0.000001675 0.000001214 0.000001390 7 7 -0.000003328 0.000001990 0.000001794 8 7 0.000000688 -0.000000901 -0.000000656 9 7 0.000001254 0.000001229 0.000000127 10 6 -0.000002459 0.000002351 0.000001492 11 6 -0.000002264 0.000001360 0.000001003 12 6 -0.000001306 -0.000000333 0.000000171 13 6 -0.000000195 -0.000000235 0.000000269 14 6 0.000000715 -0.000000876 -0.000000506 15 6 0.000001690 -0.000000957 -0.000000882 16 6 0.000000182 -0.000001559 -0.000000697 17 6 0.000000109 -0.000002564 -0.000001078 18 6 0.000000371 -0.000001489 -0.000000770 19 6 0.000001231 0.000000781 0.000000079 20 6 0.000000547 -0.000000876 -0.000000472 21 6 0.000000195 -0.000001392 -0.000000526 22 6 0.000000190 -0.000000741 -0.000000453 23 6 0.000001004 0.000000171 -0.000000104 24 6 0.000001264 0.000000782 -0.000000380 25 6 0.000001471 0.000000022 -0.000000316 26 6 0.000000017 0.000000396 0.000000090 27 6 0.000000591 0.000001386 0.000000464 28 6 0.000000570 0.000001870 0.000000423 29 6 0.000000063 0.000001173 0.000000488 30 6 -0.000000393 0.000000064 0.000000184 31 6 -0.000000552 -0.000000172 -0.000000210 32 1 -0.000002797 0.000002882 0.000002015 33 1 -0.000002523 0.000000839 0.000001150 34 1 0.000000483 0.000000546 0.000000031 35 1 0.000000117 -0.000001766 -0.000000747 36 1 0.000000061 -0.000003283 -0.000001332 37 1 -0.000000234 -0.000002207 -0.000000836 38 1 0.000000052 -0.000001239 -0.000000502 39 1 0.000001863 0.000001520 0.000000123 40 1 0.000001522 0.000000541 -0.000000183 41 1 0.000000833 0.000002013 0.000000633 42 1 0.000000128 0.000001463 0.000000603 43 1 -0.000000836 -0.000000482 0.000000066 44 1 -0.000001899 -0.000000924 0.000000172 45 1 -0.000001513 -0.000000576 0.000000191 46 1 0.000002286 -0.000000186 -0.000000702 47 1 0.000002329 -0.000001609 -0.000001313 48 1 0.000001952 -0.000000653 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000087 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= 1.41D-11 DEPred=-1.98D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.31072496D-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= 2.12427214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.882973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947824 6.665230 2 9 0 -2.011079 10.803298 2.889623 3 9 0 2.350928 9.528674 -0.056994 4 8 0 1.107015 8.410698 4.442774 5 7 0 1.133995 11.171124 5.057319 6 7 0 2.182996 10.901966 5.860182 7 7 0 2.700886 12.556641 4.412166 8 7 0 -0.483139 7.355955 6.490741 9 7 0 3.712760 4.224479 12.038976 10 6 0 3.095348 11.756939 5.438394 11 6 0 1.461335 12.153716 4.199002 12 6 0 -0.086776 10.393094 5.138058 13 6 0 -0.044951 9.172881 4.182942 14 6 0 -1.330284 8.308144 4.366304 15 6 0 -1.303737 7.079564 3.447143 16 6 0 -1.463342 7.861024 5.798933 17 6 0 -2.194671 7.256136 8.036029 18 6 0 -0.876022 7.013158 7.769760 19 6 0 2.938084 4.697831 11.320206 20 6 0 0.107443 6.424294 8.696810 21 6 0 -0.143022 6.371698 10.074293 22 6 0 0.779581 5.803392 10.938319 23 6 0 1.975741 5.285394 10.427484 24 6 0 2.242380 5.340002 9.055142 25 6 0 1.310136 5.907398 8.199183 26 6 0 0.061345 9.664370 2.744313 27 6 0 1.175570 9.352821 1.966133 28 6 0 1.266262 9.841959 0.672078 29 6 0 0.287216 10.640516 0.103486 30 6 0 -0.829289 10.957354 0.870826 31 6 0 -0.919821 10.467441 2.162862 32 1 0 4.075963 11.809880 5.889610 33 1 0 0.773198 12.537899 3.458363 34 1 0 0.973108 7.974691 5.303978 35 1 0 -2.195470 8.928512 4.118935 36 1 0 -2.751172 7.051722 8.938618 37 1 0 -1.057120 6.792170 10.479409 38 1 0 0.584351 5.765810 12.003943 39 1 0 3.171345 4.937265 8.667603 40 1 0 1.505766 5.947167 7.133920 41 1 0 1.965749 8.735897 2.374020 42 1 0 0.400658 11.001991 -0.911397 43 1 0 -1.628453 11.578207 0.483464 44 1 0 -0.935167 11.038182 4.903925 45 1 0 -0.171136 10.053142 6.171766 46 1 0 -0.415894 6.478992 3.655730 47 1 0 -2.191680 6.465503 3.611389 48 1 0 -1.283273 7.386190 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660340 4.226029 4.800531 0.000000 5 N 5.455327 3.837407 5.507701 2.828135 0.000000 6 N 5.988035 5.140450 6.076768 3.061569 1.348124 7 N 7.641816 5.253091 5.409662 4.441870 2.188842 8 N 2.555499 5.214099 7.458249 2.799151 4.384671 9 N 9.343795 12.639377 13.277859 9.056303 10.180837 10 C 7.260739 5.786299 5.976505 4.017718 2.082139 11 C 6.583824 3.949147 5.078949 3.767646 1.345119 12 C 4.072395 2.987753 5.803290 2.416289 1.449873 13 C 4.022146 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978231 5.882736 2.440654 3.840160 15 C 3.723330 3.831104 5.624384 2.928297 5.027531 16 C 1.734084 4.173857 7.184817 2.957710 4.272343 17 C 1.716941 6.253124 9.556355 5.014541 5.939685 18 C 2.539520 6.282456 8.831710 4.117571 5.355949 19 C 8.188670 11.525870 12.374266 8.027283 9.185968 20 C 3.984497 7.575436 9.555076 4.800184 6.068946 21 C 4.696625 8.645704 10.900883 6.118343 7.059411 22 C 6.071652 9.877669 11.715108 7.006951 7.970214 23 C 6.755329 10.156837 11.316822 6.807273 8.011805 24 C 6.293539 9.271091 10.029345 5.656162 7.156332 25 C 4.977573 7.949322 9.075314 4.518670 6.132629 26 C 5.240889 2.369222 3.620487 2.355820 2.961568 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584159 29 C 7.801995 3.615414 2.349650 4.947077 5.053617 30 C 6.869149 2.344334 3.607736 4.795158 4.628921 31 C 5.549276 1.353449 4.062862 3.679165 3.618178 32 H 8.066249 6.860409 6.598617 4.739454 3.123442 33 H 6.731428 3.329340 4.889008 4.256088 2.134223 34 H 4.164955 4.768175 5.749197 0.974528 3.209971 35 H 2.834520 2.249451 6.202282 3.358483 4.122525 36 H 2.452788 7.156283 10.634272 6.078243 6.865018 37 H 4.417688 8.637363 11.406973 6.613931 7.305839 38 H 6.771034 10.732351 12.757200 8.027446 8.819020 39 H 7.120634 9.728973 9.893064 5.845971 7.486385 40 H 4.918574 7.346037 8.077792 3.670184 5.633845 41 H 6.582426 4.511668 2.585862 2.263387 3.717828 42 H 8.834453 4.505964 2.589251 5.990066 6.015976 43 H 7.292119 2.556656 4.508676 5.761253 5.358824 44 H 4.094473 2.295685 6.139035 3.359589 2.079094 45 H 3.531360 3.836742 6.740425 2.705681 2.048229 46 H 4.207425 4.672382 5.544383 2.582668 5.136410 47 H 3.481118 4.401139 6.593583 3.918720 5.940850 48 H 4.619305 3.528040 4.881537 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481080 6.442486 0.000000 9 N 9.225318 11.340945 7.628539 0.000000 10 C 1.319571 1.359510 5.769026 10.034282 0.000000 11 C 2.201634 1.320710 5.661410 11.375715 2.088905 12 C 2.435627 3.602626 3.348294 10.005546 3.475080 13 C 3.281253 4.363714 2.969708 10.016204 4.256171 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708838 6.853222 3.164374 10.350669 6.722713 16 C 4.748354 6.427499 1.301726 8.885641 6.007478 17 C 6.098390 8.074294 2.308077 7.753210 7.415472 18 C 5.303481 7.402561 1.381215 6.860018 6.611391 19 C 8.298994 10.466049 6.487998 1.157935 9.189746 20 C 5.692445 7.917689 2.466479 5.385867 6.926900 21 C 6.610024 8.854434 3.731793 4.830898 7.808931 22 C 7.331610 9.585847 4.877075 3.508269 8.429512 23 C 7.242173 9.464719 5.082446 2.596090 8.247752 24 C 6.414572 8.593447 4.250726 3.508515 7.415220 25 C 5.583773 7.777410 2.869307 4.832063 6.710146 26 C 3.967580 4.256072 4.434069 11.371719 4.565314 27 C 4.310264 4.309772 5.216404 11.584446 4.639173 28 C 5.374053 4.838999 6.564866 12.913086 5.452566 29 C 6.066456 5.297364 7.223491 13.976974 6.131333 30 C 5.828431 5.249852 6.683813 13.809033 6.074931 31 C 4.846284 4.746962 5.348138 12.568731 5.339803 32 H 2.099642 2.152052 6.401892 9.771639 1.080743 33 H 3.229944 2.150830 6.134024 12.303694 3.150048 34 H 3.215919 4.977431 1.977852 8.181075 4.339052 35 H 5.108564 6.101115 3.321216 10.943590 6.142778 36 H 6.974752 8.973173 3.350915 7.706357 8.280847 37 H 6.980403 9.174048 4.069002 5.637113 8.203886 38 H 8.165878 10.403374 5.836394 3.487675 9.236079 39 H 6.666042 8.739850 4.893265 3.488172 7.545961 40 H 5.160531 7.247165 2.520735 5.647836 6.257397 41 H 4.110034 4.392329 4.984846 10.808160 4.448941 42 H 7.002930 6.004025 8.298574 14.987223 6.939103 43 H 6.625221 5.927496 7.431457 14.701556 6.848180 44 H 3.264341 3.970947 4.034986 10.905903 4.128839 45 H 2.521810 4.196690 2.733846 9.136854 3.756417 46 H 5.583596 6.871996 2.968312 9.612878 6.585091 47 H 6.623976 7.853687 3.464489 10.531325 7.699993 48 H 6.029569 6.830816 4.169380 11.308691 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827344 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956869 2.518775 1.506668 2.483359 17 C 7.216332 4.762559 4.810559 3.914175 4.677907 18 C 6.681234 4.355771 4.268529 3.669722 4.344234 19 C 10.415496 8.933351 8.936728 8.922448 9.254773 20 C 7.408750 5.334212 5.287055 4.936520 5.475382 21 C 8.397900 6.367198 6.524129 6.143334 6.765164 22 C 9.284923 7.447078 7.593973 7.342798 7.879501 23 C 9.286142 7.636793 7.628240 7.536890 7.918281 24 C 8.403500 6.804576 6.607660 6.599923 6.859349 25 C 7.418948 5.607434 5.350684 5.237018 5.548710 26 C 3.205142 2.506590 1.523980 2.531172 3.006433 27 C 3.593380 3.568863 2.536985 3.623737 3.675330 28 C 4.221548 4.698876 3.806982 4.768851 4.683664 29 C 4.521237 5.054502 4.348132 5.121316 5.137271 30 C 4.213668 4.367949 3.843130 4.414485 4.679719 31 C 3.557990 3.090515 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181546 6.618921 7.568534 33 H 1.081515 2.856767 3.538041 4.810387 5.840138 34 H 4.350125 2.645668 1.931016 2.509190 3.071337 35 H 4.876533 2.762282 2.165304 1.092975 2.159884 36 H 8.138766 5.719094 5.868509 4.950108 5.679096 37 H 8.633209 6.514465 6.807185 6.304193 7.042456 38 H 10.123811 8.306778 8.554076 8.274226 8.860567 39 H 8.658505 7.269052 6.956809 7.080160 7.202014 40 H 6.865637 5.126980 4.638774 4.612709 4.771578 41 H 3.907234 3.820872 2.739721 3.875049 3.818975 42 H 5.344875 6.099529 5.431069 6.173095 6.106330 43 H 4.866542 5.044453 4.688200 5.085142 5.396909 44 H 2.735791 1.091203 2.188984 2.810384 4.234231 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001802 4.198310 2.769943 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239774 2.812164 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319306 6.777347 27 C 4.886683 7.252464 6.585221 10.595946 7.417491 28 C 6.136732 8.537699 7.935275 11.943185 8.798841 29 C 6.574812 8.974354 8.560526 12.967552 9.573612 30 C 5.854531 8.179451 7.946960 12.750070 9.092422 31 C 4.506644 6.814089 6.585689 11.490378 7.752083 32 H 6.803351 8.041427 7.146024 9.020387 7.254933 33 H 5.688017 7.593437 7.199363 11.312028 8.078411 34 H 2.488813 4.244437 3.228608 7.126987 3.829415 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734848 2.724670 4.588557 2.160833 38 H 6.861859 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027460 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336995 9.863349 6.983873 42 H 7.639942 10.041095 9.638630 13.992608 10.647015 43 H 6.488369 8.720215 8.631104 13.624530 9.850645 44 H 3.342805 5.069546 4.941389 9.816862 6.063083 45 H 2.571806 3.923444 3.505988 8.053139 4.429672 46 H 2.756897 4.791140 4.174002 8.553707 5.068467 47 H 2.695051 4.494724 4.395785 9.426823 5.581143 48 H 3.437681 5.711743 5.399112 10.229155 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038163 9.086515 9.048284 7.955101 6.740172 27 C 8.738880 9.656882 9.422244 8.215524 7.123198 28 C 10.120792 11.042761 10.790439 9.565363 8.493526 29 C 10.854718 11.875765 11.752164 10.585379 9.433402 30 C 10.305485 11.423931 11.461633 10.390997 9.153360 31 C 8.942554 10.082161 10.175552 9.153888 7.886943 32 H 8.055136 8.510787 8.220227 7.432491 6.915433 33 H 9.090215 10.064957 10.129836 9.235374 8.168672 34 H 5.154730 6.041340 5.872640 4.756455 3.573443 35 H 6.798245 8.069777 8.394587 7.545731 6.169669 36 H 2.924832 4.245392 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129830 8.761527 7.499734 6.508668 42 H 11.934010 12.945454 12.795725 11.609563 10.477819 43 H 11.013548 12.184052 12.307447 11.285930 10.016272 44 H 7.009727 8.170514 8.489856 7.732959 6.498080 45 H 5.365029 6.456335 6.741783 6.029312 4.846832 46 H 6.425256 7.410917 7.280195 6.125142 4.893757 47 H 6.780481 7.934146 8.075840 7.110702 5.798451 48 H 7.825597 8.926428 8.915804 7.805239 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532926 5.462883 6.244179 7.014360 7.069405 33 H 3.045287 3.540250 3.908272 3.884771 3.429495 34 H 3.199720 3.616827 5.002711 5.884062 5.638950 35 H 2.743043 4.022250 4.969788 5.021804 4.066062 36 H 7.287358 8.326457 9.605252 10.008536 9.167162 37 H 8.326596 9.166117 10.530102 11.147949 10.474996 38 H 10.060470 10.675852 12.061972 12.863589 12.365145 39 H 8.191642 8.269822 9.571509 10.685943 10.631853 40 H 5.930649 6.197865 7.548653 8.540456 8.353491 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746692 3.990773 4.917903 4.969565 4.035298 45 H 3.457257 4.471176 5.688346 6.113846 5.417632 46 H 3.347397 3.694101 4.800143 5.516437 5.289831 47 H 4.007579 4.730945 5.656621 5.990078 5.435395 48 H 2.667838 3.178190 3.938664 4.280924 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375630 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967832 4.926370 0.000000 35 H 2.796749 7.125197 4.719854 3.514824 0.000000 36 H 7.805885 8.862634 8.517776 5.285143 5.201970 37 H 9.093482 8.520106 9.255190 5.683772 6.805544 38 H 11.009757 9.279397 10.905218 7.065396 8.938873 39 H 9.467426 7.467826 9.521393 5.037081 8.088457 40 H 7.143372 6.521167 7.581828 2.782672 5.628295 41 H 3.371846 5.124622 4.129551 3.185816 4.516367 42 H 3.388286 7.772661 4.646785 6.937084 6.028552 43 H 2.134558 7.862598 3.941949 6.556737 4.534208 44 H 2.799894 5.165124 2.693939 3.631326 2.579783 45 H 4.099206 4.604735 3.798465 2.526324 3.094647 46 H 4.288394 7.320202 6.177641 2.623578 3.062939 47 H 4.442000 8.546110 6.759283 3.893377 2.514762 48 H 3.111584 7.776568 5.647256 3.725139 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304608 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294489 4.960164 4.302348 0.000000 40 H 4.753788 4.298222 4.959741 2.479161 0.000000 41 H 8.257102 8.866405 10.171780 7.449313 5.535815 42 H 11.070748 12.231033 13.937624 11.671113 9.565544 43 H 9.656044 11.097364 13.092055 11.581033 9.260697 44 H 5.955542 7.009245 8.973132 8.261350 6.070376 45 H 4.829138 5.474915 7.277793 6.601029 4.538367 46 H 5.804347 6.860893 8.438115 6.353273 4.009167 47 H 5.388510 6.968761 8.867405 7.527473 5.133030 48 H 6.710708 8.105401 9.918124 8.070727 5.680606 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966885 4.506967 0.000000 45 H 4.552394 7.169273 6.066827 1.778052 0.000000 46 H 3.522587 6.479423 6.126628 4.755402 4.377773 47 H 4.895915 6.910538 6.020041 4.915167 4.848637 48 H 3.518306 5.183451 4.621831 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902672173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000000 0.000017 -0.000020 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3111 1506. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000002922 -0.000001224 2 9 -0.000000961 -0.000001329 -0.000000278 3 9 0.000001069 0.000002854 0.000000865 4 8 0.000000316 0.000000857 0.000000144 5 7 -0.000001913 0.000000522 0.000000915 6 7 -0.000002218 0.000001521 0.000001044 7 7 -0.000002580 0.000002156 0.000001705 8 7 0.000000558 -0.000000889 -0.000000480 9 7 0.000001293 0.000001279 0.000000152 10 6 -0.000002734 0.000002272 0.000001598 11 6 -0.000002493 0.000001200 0.000001321 12 6 -0.000001520 -0.000000280 0.000000357 13 6 -0.000000021 0.000000134 -0.000000168 14 6 0.000000384 -0.000001315 -0.000000639 15 6 0.000001966 -0.000000788 -0.000000849 16 6 0.000000597 -0.000001476 -0.000000789 17 6 0.000000211 -0.000002670 -0.000001188 18 6 0.000000489 -0.000001488 -0.000000641 19 6 0.000001162 0.000000741 0.000000045 20 6 0.000000705 -0.000000951 -0.000000599 21 6 0.000000229 -0.000001420 -0.000000755 22 6 0.000000510 -0.000000958 -0.000000468 23 6 0.000000888 0.000000271 -0.000000279 24 6 0.000001470 0.000000688 0.000000131 25 6 0.000000939 0.000000296 -0.000000219 26 6 -0.000000046 0.000000371 0.000000276 27 6 0.000000456 0.000001521 0.000000430 28 6 0.000000473 0.000001807 0.000000712 29 6 0.000000079 0.000001132 0.000000470 30 6 -0.000000457 0.000000099 0.000000110 31 6 -0.000000436 -0.000000318 0.000000179 32 1 -0.000002833 0.000002938 0.000001942 33 1 -0.000002666 0.000000758 0.000000951 34 1 0.000000487 0.000000552 0.000000143 35 1 0.000000127 -0.000001714 -0.000000760 36 1 0.000000019 -0.000003257 -0.000001370 37 1 -0.000000290 -0.000002269 -0.000000867 38 1 0.000000074 -0.000001280 -0.000000557 39 1 0.000001802 0.000001599 0.000000155 40 1 0.000001516 0.000000592 -0.000000198 41 1 0.000000871 0.000002002 0.000000562 42 1 0.000000097 0.000001492 0.000000565 43 1 -0.000000796 -0.000000464 0.000000008 44 1 -0.000001788 -0.000000855 0.000000096 45 1 -0.000001428 -0.000000574 0.000000192 46 1 0.000002220 -0.000000215 -0.000000710 47 1 0.000002226 -0.000001637 -0.000001285 48 1 0.000001917 -0.000000586 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000059 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= -1.64D-11 DEPred=-4.88D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.93569749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427229D-03 Quartic linear search produced a step of -0.40826. Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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1.56247 A2 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 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3.13785 0.00000 0.00000 -0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.433567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947804 6.665224 2 9 0 -2.011083 10.803303 2.889623 3 9 0 2.350919 9.528671 -0.056998 4 8 0 1.107007 8.410695 4.442769 5 7 0 1.134004 11.171112 5.057324 6 7 0 2.182991 10.901952 5.860205 7 7 0 2.700920 12.556605 4.412178 8 7 0 -0.483141 7.355963 6.490742 9 7 0 3.712775 4.224511 12.038978 10 6 0 3.095358 11.756910 5.438421 11 6 0 1.461367 12.153691 4.199000 12 6 0 -0.086775 10.393096 5.138055 13 6 0 -0.044957 9.172882 4.182940 14 6 0 -1.330291 8.308149 4.366304 15 6 0 -1.303753 7.079572 3.447139 16 6 0 -1.463346 7.861025 5.798933 17 6 0 -2.194677 7.256117 8.036022 18 6 0 -0.876024 7.013155 7.769758 19 6 0 2.938096 4.697856 11.320207 20 6 0 0.107444 6.424298 8.696808 21 6 0 -0.143031 6.371680 10.074288 22 6 0 0.779575 5.803380 10.938315 23 6 0 1.975749 5.285412 10.427484 24 6 0 2.242399 5.340042 9.055145 25 6 0 1.310150 5.907431 8.199185 26 6 0 0.061338 9.664371 2.744311 27 6 0 1.175562 9.352820 1.966130 28 6 0 1.266254 9.841958 0.672075 29 6 0 0.287209 10.640517 0.103484 30 6 0 -0.829294 10.957358 0.870825 31 6 0 -0.919826 10.467445 2.162861 32 1 0 4.075967 11.809846 5.889650 33 1 0 0.773246 12.537871 3.458346 34 1 0 0.973102 7.974693 5.303976 35 1 0 -2.195476 8.928521 4.118940 36 1 0 -2.751180 7.051694 8.938608 37 1 0 -1.057141 6.792129 10.479402 38 1 0 0.584336 5.765782 12.003937 39 1 0 3.171374 4.937327 8.667609 40 1 0 1.505789 5.947217 7.133924 41 1 0 1.965741 8.735895 2.374015 42 1 0 0.400651 11.001993 -0.911400 43 1 0 -1.628457 11.578212 0.483463 44 1 0 -0.935158 11.038193 4.903917 45 1 0 -0.171145 10.053146 6.171763 46 1 0 -0.415910 6.478997 3.655720 47 1 0 -2.191696 6.465513 3.611388 48 1 0 -1.283293 7.386201 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828586 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660342 4.226029 4.800530 0.000000 5 N 5.455343 3.837419 5.507702 2.828128 0.000000 6 N 5.988038 5.140462 6.076791 3.061573 1.348124 7 N 7.641833 5.253114 5.409659 4.441853 2.188842 8 N 2.555499 5.214098 7.458248 2.799147 4.384657 9 N 9.343796 12.639373 13.277854 9.056299 10.180806 10 C 7.260745 5.786318 5.976526 4.017712 2.082139 11 C 6.583847 3.949168 5.078932 3.767626 1.345119 12 C 4.072413 2.987754 5.803289 2.416289 1.449873 13 C 4.022152 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723319 3.831098 5.624384 2.928298 5.027530 16 C 1.734084 4.173859 7.184817 2.957708 4.272341 17 C 1.716941 6.253132 9.556355 5.014543 5.939693 18 C 2.539520 6.282459 8.831709 4.117571 5.355943 19 C 8.188671 11.525866 12.374261 8.027280 9.185940 20 C 3.984498 7.575436 9.555074 4.800182 6.068931 21 C 4.696625 8.645711 10.900887 6.118349 7.059413 22 C 6.071652 9.877674 11.715111 7.006955 7.970209 23 C 6.755330 10.156835 11.316817 6.807270 8.011780 24 C 6.293540 9.271083 10.029334 5.656150 7.156290 25 C 4.977573 7.949314 9.075304 4.518657 6.132590 26 C 5.240895 2.369222 3.620487 2.355820 2.961573 27 C 6.417438 3.620973 2.346366 2.650668 3.586557 28 C 7.575785 4.072179 1.343947 4.036336 4.584163 29 C 7.802000 3.615414 2.349650 4.947077 5.053625 30 C 6.869157 2.344334 3.607736 4.795158 4.628932 31 C 5.549284 1.353449 4.062862 3.679165 3.618188 32 H 8.066250 6.860428 6.598649 4.739453 3.123442 33 H 6.731460 3.329363 4.888965 4.256062 2.134223 34 H 4.164957 4.768175 5.749197 0.974528 3.209957 35 H 2.834521 2.249451 6.202286 3.358482 4.122526 36 H 2.452788 7.156293 10.634273 6.078245 6.865030 37 H 4.417687 8.637376 11.406983 6.613943 7.305857 38 H 6.771034 10.732360 12.757207 8.027454 8.819023 39 H 7.120635 9.728960 9.893046 5.845954 7.486328 40 H 4.918576 7.346023 8.077774 3.670160 5.633789 41 H 6.582428 4.511668 2.585862 2.263387 3.717824 42 H 8.834458 4.505964 2.589252 5.990065 6.015984 43 H 7.292128 2.556657 4.508675 5.761253 5.358836 44 H 4.094506 2.295684 6.139025 3.359589 2.079095 45 H 3.531374 3.836737 6.740426 2.705686 2.048228 46 H 4.207414 4.672377 5.544379 2.582670 5.136407 47 H 3.481100 4.401135 6.593584 3.918721 5.940848 48 H 4.619294 3.528031 4.881540 3.307605 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481058 6.442465 0.000000 9 N 9.225275 11.340887 7.628540 0.000000 10 C 1.319571 1.359510 5.769001 10.034221 0.000000 11 C 2.201634 1.320710 5.661394 11.375675 2.088905 12 C 2.435627 3.602626 3.348290 10.005537 3.475080 13 C 3.281258 4.363711 2.969706 10.016200 4.256173 14 C 4.615486 5.856803 2.477410 10.048808 5.712246 15 C 5.708841 6.853218 3.164382 10.350681 6.722713 16 C 4.748344 6.427494 1.301726 8.885642 6.007468 17 C 6.098383 8.074298 2.308076 7.753211 7.415467 18 C 5.303462 7.402548 1.381215 6.860018 6.611370 19 C 8.298952 10.465995 6.487999 1.157935 9.189689 20 C 5.692416 7.917662 2.466479 5.385868 6.926866 21 C 6.610011 8.854426 3.731795 4.830898 7.808914 22 C 7.331590 9.585827 4.877076 3.508269 8.429484 23 C 7.242134 9.464672 5.082446 2.596090 8.247700 24 C 6.414516 8.593379 4.250725 3.508515 7.415148 25 C 5.583719 7.777350 2.869306 4.832063 6.710081 26 C 3.967596 4.256077 4.434067 11.371715 4.565328 27 C 4.310284 4.309768 5.216402 11.584441 4.639188 28 C 5.374076 4.839002 6.564864 12.913081 5.452588 29 C 6.066480 5.297380 7.223490 13.976968 6.131360 30 C 5.828452 5.249875 6.683812 13.809028 6.074958 31 C 4.846300 4.746980 5.348137 12.568727 5.339824 32 H 2.099642 2.152052 6.401863 9.771563 1.080743 33 H 3.229944 2.150831 6.134013 12.303659 3.150048 34 H 3.215909 4.977407 1.977849 8.181071 4.339033 35 H 5.108563 6.101121 3.321216 10.943589 6.142780 36 H 6.974747 8.973183 3.350915 7.706359 8.280844 37 H 6.980407 9.174062 4.069004 5.637112 8.203889 38 H 8.165868 10.403366 5.836395 3.487674 9.236063 39 H 6.665971 8.739761 4.893264 3.488173 7.545870 40 H 5.160462 7.247086 2.520732 5.647836 6.257315 41 H 4.110052 4.392314 4.984844 10.808155 4.448949 42 H 7.002955 6.004043 8.298573 14.987218 6.939133 43 H 6.625241 5.927525 7.431456 14.701551 6.848209 44 H 3.264338 3.970950 4.034991 10.905899 4.128838 45 H 2.521804 4.196690 2.733841 9.136850 3.756414 46 H 5.583599 6.871985 2.968322 9.612895 6.585089 47 H 6.623976 7.853684 3.464497 10.531341 7.699992 48 H 6.029577 6.830816 4.169387 11.308704 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956872 2.518776 1.506668 2.483359 17 C 7.216344 4.762573 4.810564 3.914175 4.677901 18 C 6.681228 4.355775 4.268531 3.669722 4.344237 19 C 10.415459 8.933343 8.936725 8.922450 9.254785 20 C 7.408733 5.334211 5.287055 4.936521 5.475389 21 C 8.397902 6.367209 6.524135 6.143336 6.765167 22 C 9.284915 7.447085 7.593977 7.342801 7.879507 23 C 9.286110 7.636786 7.628237 7.536892 7.918292 24 C 8.403449 6.804557 6.607650 6.599924 6.859364 25 C 7.418901 5.607415 5.350674 5.237017 5.548724 26 C 3.205139 2.506589 1.523980 2.531173 3.006431 27 C 3.593365 3.568862 2.536984 3.623738 3.675330 28 C 4.221538 4.698874 3.806982 4.768852 4.683663 29 C 4.521238 5.054501 4.348131 5.121317 5.137268 30 C 4.213680 4.367949 3.843130 4.414486 4.679715 31 C 3.558001 3.090514 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181549 6.618919 7.568536 33 H 1.081515 2.856767 3.538029 4.810385 5.840127 34 H 4.350103 2.645665 1.931016 2.509191 3.071343 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138784 5.719110 5.868514 4.950107 5.679089 37 H 8.633231 6.514489 6.807198 6.304196 7.042454 38 H 10.123814 8.306791 8.554084 8.274229 8.860571 39 H 8.658435 7.269024 6.956793 7.080159 7.202033 40 H 6.865571 5.126948 4.638754 4.612708 4.771597 41 H 3.907211 3.820871 2.739721 3.875050 3.818977 42 H 5.344878 6.099528 5.431068 6.173096 6.106328 43 H 4.866560 5.044453 4.688200 5.085142 5.396905 44 H 2.735795 1.091203 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001789 4.198311 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438154 2.789779 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758909 2.487246 3.722104 1.400458 26 C 3.861015 6.236305 5.758708 10.319302 6.777346 27 C 4.886683 7.252466 6.585221 10.595941 7.417489 28 C 6.136732 8.537701 7.935275 11.943180 8.798840 29 C 6.574812 8.974357 8.560527 12.967548 9.573612 30 C 5.854532 8.179456 7.946961 12.750066 9.092421 31 C 4.506646 6.814095 6.585691 11.490374 7.752083 32 H 6.803338 8.041414 7.145996 9.020316 7.254891 33 H 5.688021 7.593459 7.199365 11.311997 8.078401 34 H 2.488812 4.244438 3.228607 7.126984 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818126 2.734846 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879643 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336994 9.863345 6.983871 42 H 7.639943 10.041099 9.638631 13.992604 10.647014 43 H 6.488371 8.720221 8.631106 13.624527 9.850646 44 H 3.342818 5.069573 4.941403 9.816860 6.063091 45 H 2.571805 3.923457 3.505992 8.053134 4.429673 46 H 2.756897 4.791135 4.174007 8.553723 5.068477 47 H 2.695050 4.494714 4.395787 9.426838 5.581150 48 H 3.437681 5.711737 5.399114 10.229167 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038169 9.086519 9.048281 7.955091 6.740162 27 C 8.738885 9.656885 9.422240 8.215513 7.123187 28 C 10.120797 11.042765 10.790435 9.565352 8.493516 29 C 10.854723 11.875769 11.752161 10.585369 9.433392 30 C 10.305491 11.423936 11.461630 10.390988 9.153352 31 C 8.942560 10.082165 10.175550 9.153879 7.886934 32 H 8.055110 8.510749 8.220163 7.432408 6.915359 33 H 9.090224 10.064956 10.129810 9.235329 8.168632 34 H 5.154734 6.041344 5.872637 4.756445 3.573431 35 H 6.798245 8.069777 8.394587 7.545729 6.169668 36 H 2.924830 4.245391 5.261213 5.280072 4.283747 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326502 9.129834 8.761523 7.499723 6.508656 42 H 11.934015 12.945458 12.795722 11.609553 10.477810 43 H 11.013555 12.184056 12.307444 11.285921 10.016264 44 H 7.009747 8.170528 8.489856 7.732947 6.498070 45 H 5.365043 6.456345 6.741780 6.029297 4.846816 46 H 6.425262 7.410926 7.280210 6.125162 4.893776 47 H 6.780480 7.934150 8.075853 7.110722 5.798471 48 H 7.825600 8.926434 8.915815 7.805253 6.523438 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532944 5.462905 6.244210 7.014395 7.069437 33 H 3.045269 3.540215 3.908237 3.884750 3.429494 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022253 4.969791 5.021807 4.066065 36 H 7.287363 8.326460 9.605255 10.008540 9.167169 37 H 8.326609 9.166128 10.530114 11.147962 10.475009 38 H 10.060478 10.675859 12.061979 12.863597 12.365153 39 H 8.191626 8.269805 9.571492 10.685926 10.631837 40 H 5.930631 6.197845 7.548635 8.540439 8.353475 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347393 3.694098 4.800138 5.516431 5.289825 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178192 3.938665 4.280921 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967815 4.926346 0.000000 35 H 2.796751 7.125198 4.719863 3.514823 0.000000 36 H 7.805892 8.862623 8.517804 5.285145 5.201969 37 H 9.093495 8.520100 9.255220 5.683783 6.805546 38 H 11.009765 9.279370 10.905229 7.065403 8.938873 39 H 9.467411 7.467721 9.521329 5.037065 8.088455 40 H 7.143357 6.521077 7.581769 2.782648 5.628292 41 H 3.371846 5.124638 4.129509 3.185817 4.516369 42 H 3.388286 7.772699 4.646766 6.937084 6.028555 43 H 2.134559 7.862631 3.941960 6.556737 4.534211 44 H 2.799888 5.165123 2.693948 3.631327 2.579788 45 H 4.099203 4.604730 3.798469 2.526326 3.094638 46 H 4.288389 7.320202 6.177622 2.623587 3.062939 47 H 4.441997 8.546109 6.759278 3.893382 2.514762 48 H 3.111578 7.776578 5.647242 3.725147 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304602 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294493 4.960164 4.302347 0.000000 40 H 4.753792 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866416 10.171787 7.449295 5.535794 42 H 11.070752 12.231046 13.937632 11.671096 9.565528 43 H 9.656053 11.097378 13.092064 11.581018 9.260683 44 H 5.955572 7.009278 8.973153 8.261328 6.070353 45 H 4.829153 5.474940 7.277808 6.601006 4.538338 46 H 5.804341 6.860894 8.438122 6.353297 4.009192 47 H 5.388497 6.968753 8.867405 7.527500 5.133059 48 H 6.710701 8.105400 9.918128 8.070745 5.680623 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506961 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479417 6.126621 4.755406 4.377776 47 H 4.895917 6.910537 6.020037 4.915172 4.848635 48 H 3.518311 5.183448 4.621823 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905502086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000003 -0.000007 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2932 2774. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000002902 -0.000001228 2 9 -0.000000970 -0.000001327 -0.000000268 3 9 0.000001030 0.000002861 0.000000886 4 8 0.000000423 0.000000835 0.000000256 5 7 -0.000001873 0.000000869 0.000000766 6 7 -0.000002046 0.000001307 0.000001134 7 7 -0.000003055 0.000002218 0.000001601 8 7 0.000000594 -0.000000943 -0.000000485 9 7 0.000001296 0.000001231 0.000000171 10 6 -0.000002604 0.000002153 0.000001742 11 6 -0.000002540 0.000001199 0.000001189 12 6 -0.000001454 -0.000000285 0.000000295 13 6 -0.000000074 -0.000000008 0.000000025 14 6 0.000000528 -0.000001103 -0.000000622 15 6 0.000001853 -0.000000876 -0.000000873 16 6 0.000000405 -0.000001511 -0.000000740 17 6 0.000000209 -0.000002611 -0.000001127 18 6 0.000000465 -0.000001495 -0.000000760 19 6 0.000001157 0.000000794 0.000000007 20 6 0.000000612 -0.000000903 -0.000000564 21 6 0.000000214 -0.000001398 -0.000000646 22 6 0.000000361 -0.000000849 -0.000000434 23 6 0.000000943 0.000000223 -0.000000193 24 6 0.000001379 0.000000719 -0.000000125 25 6 0.000001192 0.000000158 -0.000000256 26 6 -0.000000034 0.000000398 0.000000168 27 6 0.000000487 0.000001465 0.000000465 28 6 0.000000530 0.000001816 0.000000618 29 6 0.000000055 0.000001172 0.000000453 30 6 -0.000000448 0.000000092 0.000000162 31 6 -0.000000473 -0.000000285 0.000000026 32 1 -0.000002751 0.000002926 0.000001992 33 1 -0.000002538 0.000000785 0.000001098 34 1 0.000000501 0.000000551 0.000000076 35 1 0.000000104 -0.000001753 -0.000000753 36 1 0.000000031 -0.000003266 -0.000001346 37 1 -0.000000255 -0.000002232 -0.000000846 38 1 0.000000066 -0.000001251 -0.000000535 39 1 0.000001824 0.000001552 0.000000137 40 1 0.000001519 0.000000555 -0.000000179 41 1 0.000000847 0.000002010 0.000000586 42 1 0.000000112 0.000001482 0.000000573 43 1 -0.000000815 -0.000000470 0.000000031 44 1 -0.000001842 -0.000000914 0.000000154 45 1 -0.000001461 -0.000000546 0.000000160 46 1 0.000002240 -0.000000200 -0.000000708 47 1 0.000002269 -0.000001625 -0.000001300 48 1 0.000001932 -0.000000619 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000036 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= -3.37D-11 DEPred=-1.43D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.81492359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 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0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 -0.00000 0.00000 0.00001 0.00001 1.23792 D6 -0.88182 0.00000 0.00000 0.00001 0.00001 -0.88181 D7 -2.98005 0.00000 0.00000 0.00001 0.00001 -2.98004 D8 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 0.00000 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0.00000 0.00000 0.00000 0.00053 D104 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000026 0.000004 NO Predicted change in Energy=-1.152598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947828 6.665231 2 9 0 -2.011080 10.803295 2.889622 3 9 0 2.350930 9.528677 -0.056993 4 8 0 1.107016 8.410699 4.442774 5 7 0 1.133993 11.171126 5.057319 6 7 0 2.182994 10.901968 5.860182 7 7 0 2.700882 12.556646 4.412168 8 7 0 -0.483138 7.355953 6.490741 9 7 0 3.712758 4.224473 12.038975 10 6 0 3.095345 11.756942 5.438395 11 6 0 1.461332 12.153719 4.199003 12 6 0 -0.086777 10.393094 5.138057 13 6 0 -0.044951 9.172881 4.182942 14 6 0 -1.330283 8.308143 4.366304 15 6 0 -1.303734 7.079562 3.447143 16 6 0 -1.463341 7.861024 5.798933 17 6 0 -2.194669 7.256140 8.036030 18 6 0 -0.876021 7.013159 7.769760 19 6 0 2.938083 4.697827 11.320205 20 6 0 0.107443 6.424293 8.696810 21 6 0 -0.143018 6.371704 10.074293 22 6 0 0.779584 5.803396 10.938319 23 6 0 1.975740 5.285391 10.427483 24 6 0 2.242376 5.339993 9.055140 25 6 0 1.310133 5.907391 8.199182 26 6 0 0.061345 9.664370 2.744313 27 6 0 1.175571 9.352823 1.966134 28 6 0 1.266263 9.841960 0.672078 29 6 0 0.287216 10.640516 0.103486 30 6 0 -0.829290 10.957353 0.870825 31 6 0 -0.919822 10.467440 2.162861 32 1 0 4.075960 11.809884 5.889611 33 1 0 0.773195 12.537901 3.458365 34 1 0 0.973109 7.974692 5.303978 35 1 0 -2.195469 8.928509 4.118933 36 1 0 -2.751170 7.051728 8.938619 37 1 0 -1.057113 6.792182 10.479410 38 1 0 0.584356 5.765820 12.003945 39 1 0 3.171338 4.937249 8.667601 40 1 0 1.505760 5.947155 7.133918 41 1 0 1.965751 8.735900 2.374020 42 1 0 0.400658 11.001991 -0.911398 43 1 0 -1.628454 11.578205 0.483462 44 1 0 -0.935168 11.038182 4.903924 45 1 0 -0.171137 10.053143 6.171766 46 1 0 -0.415890 6.478991 3.655731 47 1 0 -2.191676 6.465501 3.611389 48 1 0 -1.283269 7.386188 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660339 4.226029 4.800531 0.000000 5 N 5.455323 3.837407 5.507700 2.828135 0.000000 6 N 5.988031 5.140450 6.076767 3.061568 1.348124 7 N 7.641812 5.253092 5.409664 4.441871 2.188842 8 N 2.555499 5.214099 7.458250 2.799151 4.384672 9 N 9.343795 12.639378 13.277861 9.056304 10.180841 10 C 7.260735 5.786300 5.976505 4.017718 2.082139 11 C 6.583820 3.949147 5.078950 3.767647 1.345119 12 C 4.072391 2.987753 5.803290 2.416289 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978231 5.882736 2.440653 3.840160 15 C 3.723332 3.831104 5.624385 2.928296 5.027531 16 C 1.734084 4.173856 7.184817 2.957709 4.272342 17 C 1.716941 6.253122 9.556355 5.014541 5.939682 18 C 2.539520 6.282456 8.831710 4.117571 5.355948 19 C 8.188670 11.525871 12.374268 8.027284 9.185972 20 C 3.984497 7.575436 9.555077 4.800185 6.068946 21 C 4.696625 8.645702 10.900882 6.118342 7.059408 22 C 6.071652 9.877668 11.715107 7.006950 7.970212 23 C 6.755329 10.156838 11.316823 6.807274 8.011808 24 C 6.293538 9.271094 10.029349 5.656165 7.156339 25 C 4.977572 7.949325 9.075318 4.518674 6.132637 26 C 5.240887 2.369222 3.620487 2.355820 2.961568 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575780 4.072179 1.343947 4.036336 4.584159 29 C 7.801993 3.615414 2.349650 4.947077 5.053617 30 C 6.869147 2.344334 3.607736 4.795158 4.628921 31 C 5.549274 1.353449 4.062862 3.679165 3.618178 32 H 8.066245 6.860409 6.598616 4.739455 3.123442 33 H 6.731424 3.329341 4.889010 4.256089 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209971 35 H 2.834520 2.249451 6.202282 3.358483 4.122525 36 H 2.452788 7.156281 10.634272 6.078242 6.865014 37 H 4.417688 8.637359 11.406970 6.613927 7.305831 38 H 6.771034 10.732350 12.757198 8.027445 8.819016 39 H 7.120634 9.728977 9.893069 5.845977 7.486396 40 H 4.918573 7.346041 8.077798 3.670192 5.633857 41 H 6.582426 4.511668 2.585862 2.263387 3.717827 42 H 8.834452 4.505964 2.589252 5.990066 6.015976 43 H 7.292117 2.556656 4.508675 5.761253 5.358824 44 H 4.094469 2.295685 6.139034 3.359589 2.079094 45 H 3.531355 3.836742 6.740424 2.705681 2.048229 46 H 4.207427 4.672383 5.544384 2.582668 5.136410 47 H 3.481123 4.401139 6.593584 3.918720 5.940850 48 H 4.619307 3.528041 4.881538 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481081 6.442488 0.000000 9 N 9.225323 11.340951 7.628539 0.000000 10 C 1.319571 1.359510 5.769027 10.034288 0.000000 11 C 2.201634 1.320710 5.661411 11.375720 2.088905 12 C 2.435627 3.602626 3.348296 10.005549 3.475080 13 C 3.281253 4.363715 2.969709 10.016205 4.256171 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708837 6.853223 3.164373 10.350666 6.722712 16 C 4.748353 6.427498 1.301726 8.885641 6.007477 17 C 6.098386 8.074290 2.308077 7.753210 7.415469 18 C 5.303480 7.402561 1.381215 6.860018 6.611391 19 C 8.298999 10.466053 6.487998 1.157935 9.189751 20 C 5.692446 7.917690 2.466479 5.385867 6.926901 21 C 6.610020 8.854430 3.731793 4.830898 7.808927 22 C 7.331608 9.585844 4.877074 3.508269 8.429509 23 C 7.242177 9.464723 5.082445 2.596090 8.247756 24 C 6.414581 8.593456 4.250726 3.508515 7.415230 25 C 5.583781 7.777419 2.869307 4.832063 6.710155 26 C 3.967580 4.256073 4.434070 11.371721 4.565314 27 C 4.310263 4.309773 5.216404 11.584447 4.639173 28 C 5.374052 4.839000 6.564866 12.913088 5.452566 29 C 6.066456 5.297366 7.223491 13.976975 6.131334 30 C 5.828431 5.249854 6.683813 13.809035 6.074932 31 C 4.846284 4.746963 5.348139 12.568733 5.339804 32 H 2.099642 2.152052 6.401893 9.771645 1.080743 33 H 3.229944 2.150831 6.134025 12.303698 3.150048 34 H 3.215919 4.977432 1.977852 8.181076 4.339052 35 H 5.108564 6.101116 3.321217 10.943590 6.142778 36 H 6.974747 8.973168 3.350915 7.706357 8.280842 37 H 6.980394 9.174039 4.069001 5.637113 8.203876 38 H 8.165873 10.403368 5.836393 3.487675 9.236073 39 H 6.666055 8.739865 4.893266 3.488172 7.545976 40 H 5.160545 7.247179 2.520736 5.647836 6.257412 41 H 4.110033 4.392330 4.984847 10.808161 4.448941 42 H 7.002930 6.004027 8.298575 14.987225 6.939104 43 H 6.625221 5.927498 7.431457 14.701557 6.848181 44 H 3.264341 3.970947 4.034988 10.905906 4.128839 45 H 2.521810 4.196690 2.733847 9.136858 3.756417 46 H 5.583595 6.871997 2.968310 9.612874 6.585091 47 H 6.623976 7.853688 3.464487 10.531322 7.699993 48 H 6.029568 6.830817 4.169379 11.308688 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339841 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827345 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956868 2.518775 1.506668 2.483359 17 C 7.216328 4.762556 4.810558 3.914175 4.677908 18 C 6.681233 4.355770 4.268530 3.669721 4.344234 19 C 10.415500 8.933354 8.936729 8.922448 9.254771 20 C 7.408751 5.334213 5.287056 4.936520 5.475381 21 C 8.397897 6.367195 6.524127 6.143333 6.765164 22 C 9.284921 7.447077 7.593972 7.342798 7.879501 23 C 9.286145 7.636795 7.628241 7.536890 7.918279 24 C 8.403508 6.804582 6.607663 6.599924 6.859346 25 C 7.418956 5.607440 5.350688 5.237018 5.548707 26 C 3.205144 2.506590 1.523980 2.531173 3.006434 27 C 3.593381 3.568863 2.536984 3.623737 3.675331 28 C 4.221550 4.698875 3.806982 4.768851 4.683664 29 C 4.521238 5.054502 4.348132 5.121316 5.137272 30 C 4.213669 4.367949 3.843130 4.414485 4.679720 31 C 3.557991 3.090515 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181546 6.618921 7.568534 33 H 1.081515 2.856766 3.538041 4.810387 5.840139 34 H 4.350126 2.645668 1.931016 2.509190 3.071336 35 H 4.876533 2.762283 2.165304 1.092975 2.159884 36 H 8.138761 5.719090 5.868507 4.950108 5.679098 37 H 8.633201 6.514459 6.807181 6.304192 7.042456 38 H 10.123806 8.306775 8.554074 8.274225 8.860567 39 H 8.658517 7.269061 6.956814 7.080161 7.202010 40 H 6.865649 5.126989 4.638780 4.612710 4.771573 41 H 3.907235 3.820872 2.739721 3.875049 3.818976 42 H 5.344877 6.099529 5.431069 6.173095 6.106331 43 H 4.866543 5.044453 4.688200 5.085142 5.396910 44 H 2.735790 1.091203 2.188984 2.810385 4.234232 45 H 3.311973 1.091438 2.178579 2.765562 4.189096 46 H 6.001803 4.198310 2.769944 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788118 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236300 5.758707 10.319308 6.777348 27 C 4.886683 7.252464 6.585221 10.595947 7.417492 28 C 6.136732 8.537699 7.935275 11.943186 8.798842 29 C 6.574811 8.974353 8.560526 12.967554 9.573613 30 C 5.854530 8.179450 7.946959 12.750071 9.092422 31 C 4.506644 6.814088 6.585689 11.490379 7.752083 32 H 6.803350 8.041424 7.146023 9.020392 7.254934 33 H 5.688017 7.593434 7.199363 11.312031 8.078412 34 H 2.488812 4.244437 3.228608 7.126989 3.829415 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734849 2.724670 4.588557 2.160833 38 H 6.861859 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776327 4.027459 2.685804 4.597539 2.150717 41 H 4.924846 7.180330 6.336995 9.863351 6.983874 42 H 7.639942 10.041095 9.638631 13.992610 10.647016 43 H 6.488369 8.720213 8.631103 13.624532 9.850646 44 H 3.342804 5.069543 4.941389 9.816865 6.063084 45 H 2.571805 3.923441 3.505988 8.053142 4.429673 46 H 2.756897 4.791141 4.174002 8.553703 5.068465 47 H 2.695052 4.494726 4.395785 9.426820 5.581142 48 H 3.437681 5.711744 5.399111 10.229152 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086514 9.048286 7.955104 6.740175 27 C 8.738879 9.656881 9.422245 8.215528 7.123201 28 C 10.120791 11.042761 10.790440 9.565366 8.493530 29 C 10.854716 11.875764 11.752166 10.585382 9.433405 30 C 10.305483 11.423931 11.461634 10.391000 9.153363 31 C 8.942552 10.082160 10.175553 9.153891 7.886946 32 H 8.055132 8.510784 8.220232 7.432503 6.915443 33 H 9.090212 10.064955 10.129839 9.235382 8.168679 34 H 5.154728 6.041340 5.872641 4.756459 3.573447 35 H 6.798244 8.069777 8.394588 7.545731 6.169670 36 H 2.924833 4.245392 5.261211 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129830 8.761528 7.499738 6.508672 42 H 11.934009 12.945454 12.795727 11.609566 10.477822 43 H 11.013547 12.184051 12.307448 11.285933 10.016274 44 H 7.009725 8.170513 8.489858 7.732964 6.498085 45 H 5.365026 6.456334 6.741785 6.029318 4.846838 46 H 6.425256 7.410916 7.280192 6.125138 4.893753 47 H 6.780481 7.934146 8.075838 7.110697 5.798447 48 H 7.825596 8.926427 8.915802 7.805236 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532926 5.462883 6.244179 7.014361 7.069406 33 H 3.045288 3.540252 3.908274 3.884773 3.429497 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743042 4.022250 4.969787 5.021803 4.066062 36 H 7.287357 8.326457 9.605252 10.008535 9.167161 37 H 8.326593 9.166114 10.530099 11.147946 10.474992 38 H 10.060468 10.675850 12.061970 12.863587 12.365143 39 H 8.191647 8.269827 9.571514 10.685948 10.631857 40 H 5.930655 6.197871 7.548658 8.540461 8.353495 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746692 3.990772 4.917902 4.969564 4.035298 45 H 3.457257 4.471176 5.688346 6.113846 5.417632 46 H 3.347398 3.694103 4.800144 5.516439 5.289833 47 H 4.007579 4.730945 5.656621 5.990079 5.435396 48 H 2.667839 3.178190 3.938665 4.280925 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375630 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967832 4.926371 0.000000 35 H 2.796748 7.125198 4.719854 3.514823 0.000000 36 H 7.805884 8.862630 8.517772 5.285143 5.201969 37 H 9.093479 8.520096 9.255182 5.683769 6.805543 38 H 11.009755 9.279390 10.905214 7.065395 8.938872 39 H 9.467431 7.467843 9.521405 5.037086 8.088458 40 H 7.143377 6.521183 7.581839 2.782680 5.628296 41 H 3.371846 5.124621 4.129553 3.185816 4.516367 42 H 3.388286 7.772661 4.646787 6.937084 6.028551 43 H 2.134558 7.862599 3.941951 6.556737 4.534208 44 H 2.799894 5.165124 2.693938 3.631327 2.579784 45 H 4.099206 4.604735 3.798465 2.526324 3.094647 46 H 4.288395 7.320202 6.177642 2.623576 3.062939 47 H 4.442000 8.546110 6.759284 3.893376 2.514762 48 H 3.111584 7.776568 5.647257 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304611 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294488 4.960164 4.302348 0.000000 40 H 4.753787 4.298222 4.959741 2.479161 0.000000 41 H 8.257102 8.866403 10.171778 7.449319 5.535822 42 H 11.070747 12.231030 13.937622 11.671118 9.565549 43 H 9.656043 11.097361 13.092054 11.581038 9.260702 44 H 5.955539 7.009239 8.973129 8.261358 6.070384 45 H 4.829134 5.474908 7.277789 6.601038 4.538377 46 H 5.804349 6.860893 8.438114 6.353268 4.009161 47 H 5.388513 6.968764 8.867406 7.527467 5.133023 48 H 6.710709 8.105401 9.918123 8.070723 5.680602 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966884 4.506967 0.000000 45 H 4.552394 7.169273 6.066827 1.778052 0.000000 46 H 3.522589 6.479425 6.126629 4.755402 4.377772 47 H 4.895916 6.910538 6.020041 4.915167 4.848637 48 H 3.518305 5.183452 4.621832 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902323967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000003 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3100 790. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000002949 -0.000001236 2 9 -0.000000969 -0.000001316 -0.000000269 3 9 0.000001056 0.000002847 0.000000864 4 8 0.000000336 0.000000842 0.000000174 5 7 -0.000001803 0.000000542 0.000000973 6 7 -0.000002356 0.000001639 0.000001014 7 7 -0.000002525 0.000002199 0.000001591 8 7 0.000000509 -0.000000806 -0.000000389 9 7 0.000001259 0.000001320 0.000000117 10 6 -0.000002698 0.000002163 0.000001722 11 6 -0.000002653 0.000001049 0.000001319 12 6 -0.000001427 -0.000000216 0.000000357 13 6 -0.000000047 0.000000120 -0.000000121 14 6 0.000000437 -0.000001212 -0.000000670 15 6 0.000001940 -0.000000818 -0.000000856 16 6 0.000000662 -0.000001553 -0.000000738 17 6 0.000000237 -0.000002701 -0.000001145 18 6 0.000000545 -0.000001493 -0.000000787 19 6 0.000001422 0.000000569 0.000000283 20 6 0.000000671 -0.000000944 -0.000000569 21 6 0.000000202 -0.000001454 -0.000000808 22 6 0.000000254 -0.000000876 -0.000000405 23 6 0.000000825 0.000000317 -0.000000333 24 6 0.000001490 0.000000768 -0.000000148 25 6 0.000000950 0.000000332 -0.000000221 26 6 -0.000000038 0.000000358 0.000000246 27 6 0.000000437 0.000001503 0.000000456 28 6 0.000000491 0.000001810 0.000000691 29 6 0.000000082 0.000001141 0.000000450 30 6 -0.000000467 0.000000109 0.000000135 31 6 -0.000000426 -0.000000324 0.000000147 32 1 -0.000002808 0.000002954 0.000001947 33 1 -0.000002625 0.000000781 0.000000933 34 1 0.000000502 0.000000552 0.000000122 35 1 0.000000109 -0.000001717 -0.000000754 36 1 0.000000010 -0.000003270 -0.000001375 37 1 -0.000000286 -0.000002315 -0.000000860 38 1 0.000000070 -0.000001324 -0.000000523 39 1 0.000001862 0.000001614 0.000000171 40 1 0.000001542 0.000000608 -0.000000162 41 1 0.000000870 0.000001998 0.000000562 42 1 0.000000102 0.000001490 0.000000569 43 1 -0.000000797 -0.000000460 0.000000016 44 1 -0.000001812 -0.000000874 0.000000110 45 1 -0.000001451 -0.000000569 0.000000153 46 1 0.000002219 -0.000000207 -0.000000710 47 1 0.000002228 -0.000001637 -0.000001285 48 1 0.000001918 -0.000000592 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000117 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= 3.37D-11 DEPred=-1.15D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.05237644D-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: 0.23653 0.76347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.056652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947809 6.665225 2 9 0 -2.011082 10.803301 2.889623 3 9 0 2.350921 9.528672 -0.056998 4 8 0 1.107009 8.410696 4.442770 5 7 0 1.134002 11.171115 5.057323 6 7 0 2.182992 10.901955 5.860200 7 7 0 2.700912 12.556615 4.412176 8 7 0 -0.483140 7.355960 6.490742 9 7 0 3.712771 4.224503 12.038977 10 6 0 3.095355 11.756917 5.438416 11 6 0 1.461359 12.153697 4.199002 12 6 0 -0.086775 10.393095 5.138055 13 6 0 -0.044955 9.172882 4.182940 14 6 0 -1.330289 8.308148 4.366304 15 6 0 -1.303748 7.079569 3.447140 16 6 0 -1.463345 7.861024 5.798933 17 6 0 -2.194676 7.256122 8.036024 18 6 0 -0.876023 7.013156 7.769758 19 6 0 2.938093 4.697850 11.320207 20 6 0 0.107444 6.424297 8.696808 21 6 0 -0.143028 6.371685 10.074289 22 6 0 0.779576 5.803384 10.938316 23 6 0 1.975747 5.285408 10.427484 24 6 0 2.242394 5.340031 9.055144 25 6 0 1.310146 5.907422 8.199184 26 6 0 0.061340 9.664371 2.744311 27 6 0 1.175564 9.352821 1.966130 28 6 0 1.266255 9.841958 0.672075 29 6 0 0.287210 10.640517 0.103484 30 6 0 -0.829294 10.957357 0.870825 31 6 0 -0.919825 10.467444 2.162861 32 1 0 4.075966 11.809854 5.889642 33 1 0 0.773235 12.537879 3.458351 34 1 0 0.973104 7.974693 5.303976 35 1 0 -2.195474 8.928518 4.118938 36 1 0 -2.751178 7.051702 8.938610 37 1 0 -1.057135 6.792141 10.479404 38 1 0 0.584340 5.765791 12.003939 39 1 0 3.171366 4.937310 8.667607 40 1 0 1.505783 5.947203 7.133923 41 1 0 1.965743 8.735895 2.374016 42 1 0 0.400651 11.001992 -0.911399 43 1 0 -1.628457 11.578211 0.483463 44 1 0 -0.935160 11.038190 4.903919 45 1 0 -0.171142 10.053145 6.171764 46 1 0 -0.415905 6.478995 3.655723 47 1 0 -2.191691 6.465510 3.611388 48 1 0 -1.283287 7.386198 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800530 0.000000 5 N 5.455338 3.837416 5.507702 2.828130 0.000000 6 N 5.988036 5.140459 6.076787 3.061572 1.348124 7 N 7.641828 5.253109 5.409662 4.441858 2.188842 8 N 2.555499 5.214098 7.458248 2.799148 4.384660 9 N 9.343796 12.639373 13.277856 9.056301 10.180814 10 C 7.260742 5.786313 5.976523 4.017714 2.082138 11 C 6.583841 3.949163 5.078938 3.767631 1.345119 12 C 4.072408 2.987753 5.803289 2.416289 1.449873 13 C 4.022151 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723322 3.831100 5.624384 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272341 17 C 1.716941 6.253129 9.556355 5.014543 5.939691 18 C 2.539520 6.282458 8.831710 4.117571 5.355944 19 C 8.188671 11.525867 12.374264 8.027281 9.185947 20 C 3.984498 7.575436 9.555075 4.800183 6.068934 21 C 4.696625 8.645708 10.900886 6.118347 7.059411 22 C 6.071652 9.877672 11.715111 7.006954 7.970209 23 C 6.755330 10.156835 11.316819 6.807271 8.011786 24 C 6.293539 9.271085 10.029338 5.656154 7.156301 25 C 4.977573 7.949316 9.075307 4.518661 6.132600 26 C 5.240893 2.369221 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584163 29 C 7.801998 3.615414 2.349650 4.947077 5.053623 30 C 6.869154 2.344334 3.607736 4.795158 4.628929 31 C 5.549281 1.353449 4.062862 3.679165 3.618186 32 H 8.066249 6.860423 6.598643 4.739454 3.123442 33 H 6.731452 3.329358 4.888977 4.256069 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209960 35 H 2.834521 2.249451 6.202285 3.358483 4.122526 36 H 2.452788 7.156290 10.634273 6.078244 6.865026 37 H 4.417687 8.637372 11.406980 6.613939 7.305851 38 H 6.771034 10.732357 12.757205 8.027452 8.819021 39 H 7.120635 9.728963 9.893052 5.845959 7.486343 40 H 4.918575 7.346027 8.077780 3.670167 5.633804 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834456 4.505964 2.589252 5.990065 6.015983 43 H 7.292125 2.556657 4.508675 5.761253 5.358834 44 H 4.094497 2.295684 6.139028 3.359589 2.079094 45 H 3.531370 3.836738 6.740426 2.705685 2.048228 46 H 4.207417 4.672379 5.544380 2.582669 5.136408 47 H 3.481105 4.401136 6.593583 3.918720 5.940849 48 H 4.619297 3.528034 4.881539 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481063 6.442470 0.000000 9 N 9.225285 11.340901 7.628540 0.000000 10 C 1.319571 1.359510 5.769007 10.034236 0.000000 11 C 2.201634 1.320710 5.661398 11.375685 2.088905 12 C 2.435627 3.602626 3.348291 10.005539 3.475080 13 C 3.281257 4.363712 2.969707 10.016201 4.256173 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708840 6.853220 3.164380 10.350678 6.722713 16 C 4.748346 6.427495 1.301726 8.885641 6.007470 17 C 6.098384 8.074296 2.308076 7.753211 7.415467 18 C 5.303466 7.402550 1.381215 6.860018 6.611375 19 C 8.298962 10.466008 6.487999 1.157935 9.189702 20 C 5.692423 7.917668 2.466479 5.385868 6.926874 21 C 6.610013 8.854427 3.731794 4.830899 7.808917 22 C 7.331594 9.585831 4.877075 3.508269 8.429489 23 C 7.242143 9.464683 5.082446 2.596090 8.247712 24 C 6.414530 8.593396 4.250725 3.508515 7.415166 25 C 5.583733 7.777366 2.869306 4.832063 6.710097 26 C 3.967592 4.256077 4.434068 11.371716 4.565326 27 C 4.310279 4.309771 5.216403 11.584443 4.639186 28 C 5.374071 4.839004 6.564865 12.913083 5.452584 29 C 6.066475 5.297378 7.223490 13.976970 6.131356 30 C 5.828447 5.249871 6.683812 13.809030 6.074953 31 C 4.846297 4.746977 5.348137 12.568728 5.339819 32 H 2.099642 2.152052 6.401870 9.771581 1.080743 33 H 3.229944 2.150831 6.134016 12.303668 3.150048 34 H 3.215911 4.977413 1.977850 8.181072 4.339038 35 H 5.108563 6.101121 3.321216 10.943589 6.142780 36 H 6.974747 8.973179 3.350915 7.706359 8.280843 37 H 6.980404 9.174057 4.069003 5.637113 8.203886 38 H 8.165868 10.403366 5.836395 3.487675 9.236065 39 H 6.665990 8.739784 4.893264 3.488173 7.545893 40 H 5.160480 7.247107 2.520733 5.647836 6.257337 41 H 4.110048 4.392319 4.984845 10.808157 4.448949 42 H 7.002950 6.004041 8.298574 14.987220 6.939128 43 H 6.625237 5.927520 7.431456 14.701553 6.848203 44 H 3.264338 3.970949 4.034990 10.905900 4.128838 45 H 2.521805 4.196690 2.733842 9.136851 3.756414 46 H 5.583598 6.871989 2.968319 9.612890 6.585090 47 H 6.623976 7.853686 3.464495 10.531337 7.699992 48 H 6.029575 6.830817 4.169385 11.308701 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956871 2.518776 1.506668 2.483359 17 C 7.216341 4.762569 4.810563 3.914175 4.677903 18 C 6.681229 4.355774 4.268531 3.669722 4.344236 19 C 10.415468 8.933345 8.936726 8.922449 9.254782 20 C 7.408737 5.334211 5.287055 4.936521 5.475387 21 C 8.397900 6.367206 6.524133 6.143335 6.765166 22 C 9.284916 7.447083 7.593976 7.342800 7.879505 23 C 9.286118 7.636788 7.628238 7.536891 7.918289 24 C 8.403462 6.804562 6.607653 6.599924 6.859360 25 C 7.418914 5.607421 5.350677 5.237018 5.548720 26 C 3.205141 2.506589 1.523980 2.531173 3.006432 27 C 3.593369 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698875 3.806982 4.768852 4.683663 29 C 4.521239 5.054502 4.348131 5.121317 5.137269 30 C 4.213678 4.367949 3.843130 4.414485 4.679716 31 C 3.557999 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181549 6.618920 7.568536 33 H 1.081515 2.856767 3.538032 4.810386 5.840130 34 H 4.350108 2.645666 1.931016 2.509191 3.071341 35 H 4.876539 2.762281 2.165304 1.092975 2.159884 36 H 8.138779 5.719106 5.868513 4.950107 5.679091 37 H 8.633224 6.514482 6.807194 6.304195 7.042454 38 H 10.123812 8.306787 8.554081 8.274228 8.860570 39 H 8.658453 7.269032 6.956798 7.080160 7.202028 40 H 6.865589 5.126958 4.638760 4.612709 4.771591 41 H 3.907217 3.820871 2.739721 3.875049 3.818976 42 H 5.344879 6.099528 5.431068 6.173096 6.106328 43 H 4.866557 5.044453 4.688199 5.085142 5.396906 44 H 2.735794 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001793 4.198311 2.769943 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788113 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024237 2.501925 3.721202 1.401056 22 C 5.973093 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758908 2.487246 3.722104 1.400458 26 C 3.861015 6.236304 5.758707 10.319304 6.777347 27 C 4.886683 7.252466 6.585221 10.595943 7.417490 28 C 6.136732 8.537700 7.935275 11.943182 8.798841 29 C 6.574812 8.974356 8.560527 12.967549 9.573612 30 C 5.854532 8.179455 7.946961 12.750067 9.092421 31 C 4.506645 6.814093 6.585690 11.490375 7.752083 32 H 6.803341 8.041416 7.146002 9.020332 7.254901 33 H 5.688020 7.593453 7.199364 11.312004 8.078403 34 H 2.488812 4.244438 3.228607 7.126985 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734846 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027462 2.685804 4.597539 2.150717 41 H 4.924845 7.180330 6.336995 9.863347 6.983872 42 H 7.639942 10.041098 9.638631 13.992606 10.647015 43 H 6.488371 8.720219 8.631105 13.624528 9.850646 44 H 3.342815 5.069566 4.941400 9.816861 6.063089 45 H 2.571805 3.923453 3.505992 8.053136 4.429673 46 H 2.756897 4.791136 4.174006 8.553718 5.068474 47 H 2.695051 4.494716 4.395787 9.426834 5.581149 48 H 3.437681 5.711739 5.399113 10.229164 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038167 9.086517 9.048282 7.955094 6.740165 27 C 8.738884 9.656885 9.422242 8.215517 7.123191 28 C 10.120796 11.042764 10.790437 9.565356 8.493519 29 C 10.854722 11.875768 11.752162 10.585372 9.433395 30 C 10.305489 11.423934 11.461631 10.390991 9.153354 31 C 8.942558 10.082164 10.175550 9.153881 7.886936 32 H 8.055115 8.510756 8.220178 7.432429 6.915378 33 H 9.090221 10.064956 10.129816 9.235341 8.168643 34 H 5.154733 6.041343 5.872638 4.756448 3.573435 35 H 6.798245 8.069777 8.394587 7.545730 6.169668 36 H 2.924830 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326501 9.129833 8.761525 7.499727 6.508660 42 H 11.934014 12.945457 12.795723 11.609556 10.477813 43 H 11.013553 12.184055 12.307445 11.285924 10.016266 44 H 7.009741 8.170524 8.489856 7.732951 6.498073 45 H 5.365039 6.456342 6.741780 6.029301 4.846820 46 H 6.425260 7.410924 7.280206 6.125156 4.893771 47 H 6.780481 7.934149 8.075850 7.110717 5.798466 48 H 7.825599 8.926432 8.915812 7.805249 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532940 5.462901 6.244205 7.014388 7.069430 33 H 3.045274 3.540224 3.908247 3.884757 3.429495 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287362 8.326459 9.605254 10.008539 9.167166 37 H 8.326605 9.166125 10.530110 11.147958 10.475005 38 H 10.060476 10.675857 12.061977 12.863595 12.365151 39 H 8.191631 8.269810 9.571497 10.685932 10.631842 40 H 5.930636 6.197851 7.548640 8.540444 8.353480 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969557 4.035292 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347395 3.694099 4.800139 5.516433 5.289827 47 H 4.007578 4.730945 5.656621 5.990077 5.435393 48 H 2.667837 3.178191 3.938664 4.280922 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375648 0.000000 33 H 2.971775 4.165240 0.000000 34 H 4.434365 4.967819 4.926352 0.000000 35 H 2.796750 7.125199 4.719862 3.514823 0.000000 36 H 7.805890 8.862624 8.517797 5.285144 5.201969 37 H 9.093491 8.520099 9.255211 5.683780 6.805545 38 H 11.009763 9.279374 10.905225 7.065401 8.938873 39 H 9.467415 7.467748 9.521346 5.037070 8.088456 40 H 7.143361 6.521101 7.581785 2.782655 5.628293 41 H 3.371846 5.124636 4.129520 3.185817 4.516369 42 H 3.388286 7.772692 4.646772 6.937084 6.028554 43 H 2.134559 7.862625 3.941959 6.556737 4.534210 44 H 2.799890 5.165123 2.693945 3.631327 2.579788 45 H 4.099203 4.604731 3.798468 2.526325 3.094640 46 H 4.288391 7.320202 6.177627 2.623584 3.062939 47 H 4.441998 8.546109 6.759280 3.893381 2.514762 48 H 3.111579 7.776576 5.647246 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304604 0.000000 38 H 4.709086 2.464152 0.000000 39 H 6.294492 4.960164 4.302347 0.000000 40 H 4.753791 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866413 10.171786 7.449301 5.535801 42 H 11.070750 12.231042 13.937630 11.671101 9.565533 43 H 9.656050 11.097374 13.092061 11.581023 9.260687 44 H 5.955565 7.009269 8.973147 8.261335 6.070360 45 H 4.829149 5.474933 7.277804 6.601013 4.538347 46 H 5.804342 6.860893 8.438120 6.353290 4.009185 47 H 5.388501 6.968755 8.867405 7.527492 5.133051 48 H 6.710703 8.105400 9.918127 8.070740 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552397 7.169272 6.066824 1.778052 0.000000 46 H 3.522587 6.479419 6.126624 4.755405 4.377775 47 H 4.895916 6.910537 6.020038 4.915171 4.848635 48 H 3.518309 5.183449 4.621825 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904599368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000002 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 -0.000002916 -0.000001224 2 9 -0.000000986 -0.000001320 -0.000000265 3 9 0.000001021 0.000002865 0.000000896 4 8 0.000000432 0.000000854 0.000000221 5 7 -0.000002027 0.000000782 0.000000774 6 7 -0.000001974 0.000001341 0.000001183 7 7 -0.000002991 0.000002147 0.000001682 8 7 0.000000600 -0.000000924 -0.000000533 9 7 0.000001277 0.000001247 0.000000150 10 6 -0.000002601 0.000002239 0.000001647 11 6 -0.000002445 0.000001248 0.000001191 12 6 -0.000001457 -0.000000317 0.000000281 13 6 -0.000000085 -0.000000020 0.000000018 14 6 0.000000517 -0.000001116 -0.000000595 15 6 0.000001844 -0.000000866 -0.000000866 16 6 0.000000389 -0.000001498 -0.000000793 17 6 0.000000190 -0.000002609 -0.000001125 18 6 0.000000445 -0.000001510 -0.000000675 19 6 0.000001206 0.000000758 0.000000061 20 6 0.000000630 -0.000000907 -0.000000549 21 6 0.000000220 -0.000001399 -0.000000683 22 6 0.000000353 -0.000000842 -0.000000442 23 6 0.000000926 0.000000230 -0.000000212 24 6 0.000001385 0.000000711 -0.000000122 25 6 0.000001155 0.000000179 -0.000000245 26 6 -0.000000025 0.000000389 0.000000179 27 6 0.000000502 0.000001466 0.000000452 28 6 0.000000518 0.000001826 0.000000609 29 6 0.000000067 0.000001157 0.000000464 30 6 -0.000000438 0.000000085 0.000000152 31 6 -0.000000487 -0.000000264 0.000000021 32 1 -0.000002807 0.000002919 0.000001968 33 1 -0.000002564 0.000000786 0.000001073 34 1 0.000000496 0.000000551 0.000000093 35 1 0.000000120 -0.000001741 -0.000000747 36 1 0.000000036 -0.000003261 -0.000001356 37 1 -0.000000255 -0.000002235 -0.000000845 38 1 0.000000072 -0.000001255 -0.000000528 39 1 0.000001827 0.000001550 0.000000143 40 1 0.000001522 0.000000555 -0.000000192 41 1 0.000000856 0.000002008 0.000000590 42 1 0.000000111 0.000001480 0.000000579 43 1 -0.000000812 -0.000000473 0.000000033 44 1 -0.000001842 -0.000000892 0.000000137 45 1 -0.000001464 -0.000000569 0.000000193 46 1 0.000002247 -0.000000203 -0.000000707 47 1 0.000002273 -0.000001621 -0.000001298 48 1 0.000001932 -0.000000617 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000033 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= -2.77D-11 DEPred=-5.06D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.50040536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78228 0.21772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 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-0.00000 0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.443219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947815 6.665227 2 9 0 -2.011082 10.803299 2.889622 3 9 0 2.350924 9.528674 -0.056996 4 8 0 1.107011 8.410698 4.442771 5 7 0 1.134000 11.171118 5.057322 6 7 0 2.182991 10.901960 5.860197 7 7 0 2.700905 12.556621 4.412174 8 7 0 -0.483140 7.355959 6.490742 9 7 0 3.712768 4.224494 12.038976 10 6 0 3.095352 11.756924 5.438412 11 6 0 1.461354 12.153702 4.199001 12 6 0 -0.086776 10.393096 5.138055 13 6 0 -0.044955 9.172882 4.182940 14 6 0 -1.330288 8.308147 4.366304 15 6 0 -1.303744 7.079568 3.447141 16 6 0 -1.463344 7.861025 5.798933 17 6 0 -2.194674 7.256127 8.036025 18 6 0 -0.876022 7.013157 7.769759 19 6 0 2.938091 4.697843 11.320206 20 6 0 0.107444 6.424296 8.696809 21 6 0 -0.143025 6.371690 10.074290 22 6 0 0.779579 5.803387 10.938317 23 6 0 1.975746 5.285403 10.427483 24 6 0 2.242389 5.340021 9.055143 25 6 0 1.310143 5.907414 8.199183 26 6 0 0.061341 9.664371 2.744311 27 6 0 1.175565 9.352822 1.966131 28 6 0 1.266257 9.841959 0.672076 29 6 0 0.287212 10.640516 0.103484 30 6 0 -0.829293 10.957355 0.870824 31 6 0 -0.919825 10.467443 2.162861 32 1 0 4.075963 11.809863 5.889637 33 1 0 0.773227 12.537882 3.458352 34 1 0 0.973105 7.974693 5.303977 35 1 0 -2.195473 8.928516 4.118937 36 1 0 -2.751176 7.051709 8.938613 37 1 0 -1.057129 6.792152 10.479406 38 1 0 0.584345 5.765798 12.003941 39 1 0 3.171359 4.937294 8.667605 40 1 0 1.505777 5.947190 7.133922 41 1 0 1.965745 8.735898 2.374017 42 1 0 0.400653 11.001991 -0.911399 43 1 0 -1.628457 11.578208 0.483462 44 1 0 -0.935162 11.038189 4.903919 45 1 0 -0.171143 10.053146 6.171764 46 1 0 -0.415901 6.478994 3.655725 47 1 0 -2.191687 6.465508 3.611389 48 1 0 -1.283282 7.386196 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226029 4.800530 0.000000 5 N 5.455334 3.837415 5.507701 2.828131 0.000000 6 N 5.988033 5.140457 6.076783 3.061571 1.348124 7 N 7.641824 5.253107 5.409661 4.441860 2.188842 8 N 2.555499 5.214099 7.458249 2.799149 4.384663 9 N 9.343796 12.639376 13.277857 9.056302 10.180822 10 C 7.260739 5.786311 5.976519 4.017715 2.082139 11 C 6.583836 3.949161 5.078939 3.767633 1.345119 12 C 4.072403 2.987753 5.803289 2.416289 1.449873 13 C 4.022149 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882736 2.440653 3.840159 15 C 3.723325 3.831101 5.624384 2.928297 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272341 17 C 1.716941 6.253128 9.556355 5.014542 5.939688 18 C 2.539520 6.282458 8.831710 4.117571 5.355945 19 C 8.188671 11.525869 12.374265 8.027282 9.185954 20 C 3.984497 7.575436 9.555075 4.800184 6.068937 21 C 4.696625 8.645707 10.900885 6.118346 7.059411 22 C 6.071652 9.877672 11.715110 7.006954 7.970210 23 C 6.755330 10.156836 11.316820 6.807272 8.011792 24 C 6.293539 9.271088 10.029340 5.656157 7.156311 25 C 4.977573 7.949319 9.075310 4.518664 6.132610 26 C 5.240891 2.369222 3.620487 2.355820 2.961571 27 C 6.417436 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801997 3.615414 2.349650 4.947077 5.053622 30 C 6.869153 2.344334 3.607736 4.795158 4.628928 31 C 5.549279 1.353449 4.062862 3.679165 3.618185 32 H 8.066246 6.860421 6.598639 4.739454 3.123442 33 H 6.731446 3.329356 4.888981 4.256072 2.134223 34 H 4.164956 4.768175 5.749197 0.974528 3.209962 35 H 2.834520 2.249451 6.202284 3.358483 4.122526 36 H 2.452788 7.156288 10.634272 6.078244 6.865023 37 H 4.417687 8.637369 11.406977 6.613936 7.305846 38 H 6.771034 10.732356 12.757203 8.027450 8.819020 39 H 7.120635 9.728968 9.893056 5.845964 7.486357 40 H 4.918574 7.346031 8.077784 3.670174 5.633818 41 H 6.582427 4.511668 2.585862 2.263387 3.717825 42 H 8.834455 4.505964 2.589252 5.990065 6.015982 43 H 7.292123 2.556657 4.508675 5.761253 5.358832 44 H 4.094491 2.295685 6.139028 3.359589 2.079094 45 H 3.531365 3.836739 6.740426 2.705684 2.048228 46 H 4.207420 4.672379 5.544381 2.582669 5.136408 47 H 3.481110 4.401136 6.593584 3.918720 5.940849 48 H 4.619299 3.528035 4.881539 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481067 6.442474 0.000000 9 N 9.225295 11.340913 7.628540 0.000000 10 C 1.319571 1.359510 5.769011 10.034248 0.000000 11 C 2.201634 1.320710 5.661401 11.375694 2.088905 12 C 2.435627 3.602626 3.348293 10.005543 3.475080 13 C 3.281256 4.363712 2.969707 10.016203 4.256173 14 C 4.615486 5.856804 2.477409 10.048807 5.712247 15 C 5.708839 6.853220 3.164378 10.350675 6.722713 16 C 4.748347 6.427495 1.301726 8.885642 6.007471 17 C 6.098383 8.074294 2.308076 7.753211 7.415466 18 C 5.303468 7.402552 1.381215 6.860018 6.611378 19 C 8.298972 10.466019 6.487999 1.157935 9.189714 20 C 5.692428 7.917673 2.466479 5.385868 6.926880 21 C 6.610014 8.854427 3.731794 4.830899 7.808918 22 C 7.331597 9.585833 4.877075 3.508269 8.429493 23 C 7.242152 9.464693 5.082446 2.596090 8.247722 24 C 6.414543 8.593411 4.250725 3.508515 7.415182 25 C 5.583745 7.777379 2.869306 4.832063 6.710111 26 C 3.967590 4.256076 4.434069 11.371718 4.565324 27 C 4.310277 4.309770 5.216403 11.584444 4.639183 28 C 5.374068 4.839002 6.564865 12.913084 5.452581 29 C 6.066472 5.297376 7.223490 13.976972 6.131352 30 C 5.828445 5.249868 6.683812 13.809032 6.074949 31 C 4.846295 4.746975 5.348138 12.568730 5.339817 32 H 2.099642 2.152052 6.401875 9.771596 1.080743 33 H 3.229944 2.150831 6.134018 12.303676 3.150048 34 H 3.215913 4.977416 1.977850 8.181074 4.339041 35 H 5.108564 6.101120 3.321216 10.943590 6.142779 36 H 6.974746 8.973176 3.350915 7.706359 8.280841 37 H 6.980400 9.174052 4.069003 5.637113 8.203881 38 H 8.165869 10.403366 5.836394 3.487675 9.236065 39 H 6.666007 8.739804 4.893265 3.488173 7.545914 40 H 5.160498 7.247125 2.520734 5.647836 6.257356 41 H 4.110045 4.392320 4.984846 10.808158 4.448947 42 H 7.002947 6.004038 8.298574 14.987221 6.939124 43 H 6.625234 5.927516 7.431457 14.701554 6.848200 44 H 3.264339 3.970949 4.034991 10.905904 4.128838 45 H 2.521806 4.196690 2.733844 9.136855 3.756415 46 H 5.583597 6.871990 2.968317 9.612886 6.585090 47 H 6.623976 7.853686 3.464493 10.531333 7.699992 48 H 6.029574 6.830816 4.169383 11.308697 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956870 2.518775 1.506668 2.483359 17 C 7.216338 4.762566 4.810562 3.914175 4.677904 18 C 6.681230 4.355773 4.268531 3.669722 4.344235 19 C 10.415476 8.933349 8.936727 8.922449 9.254779 20 C 7.408740 5.334212 5.287056 4.936521 5.475385 21 C 8.397900 6.367204 6.524132 6.143335 6.765166 22 C 9.284917 7.447082 7.593975 7.342800 7.879504 23 C 9.286125 7.636791 7.628239 7.536891 7.918286 24 C 8.403474 6.804569 6.607656 6.599924 6.859356 25 C 7.418924 5.607427 5.350680 5.237018 5.548716 26 C 3.205141 2.506589 1.523980 2.531173 3.006432 27 C 3.593370 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698875 3.806982 4.768852 4.683663 29 C 4.521239 5.054502 4.348131 5.121317 5.137269 30 C 4.213676 4.367949 3.843130 4.414485 4.679717 31 C 3.557998 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181548 6.618920 7.568535 33 H 1.081515 2.856767 3.538033 4.810386 5.840131 34 H 4.350111 2.645666 1.931016 2.509191 3.071340 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138775 5.719102 5.868512 4.950108 5.679093 37 H 8.633218 6.514477 6.807191 6.304194 7.042455 38 H 10.123810 8.306785 8.554080 8.274228 8.860569 39 H 8.658469 7.269041 6.956803 7.080160 7.202023 40 H 6.865604 5.126967 4.638766 4.612709 4.771586 41 H 3.907219 3.820871 2.739721 3.875049 3.818977 42 H 5.344878 6.099528 5.431068 6.173096 6.106329 43 H 4.866555 5.044453 4.688199 5.085142 5.396907 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001794 4.198311 2.769943 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319305 6.777347 27 C 4.886683 7.252465 6.585221 10.595944 7.417490 28 C 6.136732 8.537700 7.935275 11.943183 8.798841 29 C 6.574812 8.974355 8.560527 12.967551 9.573612 30 C 5.854531 8.179454 7.946961 12.750069 9.092422 31 C 4.506645 6.814092 6.585690 11.490377 7.752083 32 H 6.803342 8.041416 7.146006 9.020346 7.254908 33 H 5.688019 7.593449 7.199364 11.312011 8.078405 34 H 2.488812 4.244437 3.228608 7.126987 3.829414 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818125 2.734847 2.724670 4.588557 2.160833 38 H 6.861860 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776325 4.027461 2.685804 4.597540 2.150717 41 H 4.924845 7.180330 6.336995 9.863348 6.983873 42 H 7.639942 10.041097 9.638631 13.992607 10.647015 43 H 6.488370 8.720218 8.631105 13.624530 9.850646 44 H 3.342813 5.069562 4.941399 9.816864 6.063089 45 H 2.571805 3.923450 3.505991 8.053139 4.429674 46 H 2.756897 4.791137 4.174005 8.553714 5.068472 47 H 2.695051 4.494719 4.395786 9.426830 5.581147 48 H 3.437681 5.711740 5.399113 10.229161 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038166 9.086517 9.048284 7.955097 6.740168 27 C 8.738883 9.656884 9.422243 8.215520 7.123193 28 C 10.120794 11.042763 10.790438 9.565358 8.493522 29 C 10.854720 11.875767 11.752163 10.585375 9.433398 30 C 10.305488 11.423934 11.461632 10.390993 9.153357 31 C 8.942557 10.082163 10.175551 9.153884 7.886939 32 H 8.055117 8.510761 8.220190 7.432447 6.915393 33 H 9.090219 10.064956 10.129822 9.235351 8.168652 34 H 5.154732 6.041342 5.872639 4.756451 3.573438 35 H 6.798245 8.069777 8.394587 7.545730 6.169669 36 H 2.924831 4.245391 5.261212 5.280070 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129832 8.761525 7.499730 6.508663 42 H 11.934013 12.945457 12.795724 11.609559 10.477815 43 H 11.013552 12.184055 12.307446 11.285926 10.016268 44 H 7.009739 8.170523 8.489858 7.732956 6.498078 45 H 5.365037 6.456341 6.741783 6.029308 4.846827 46 H 6.425259 7.410921 7.280202 6.125151 4.893766 47 H 6.780480 7.934148 8.075846 7.110711 5.798460 48 H 7.825598 8.926431 8.915809 7.805245 6.523431 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244200 7.014384 7.069427 33 H 3.045276 3.540227 3.908250 3.884758 3.429495 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021805 4.066064 36 H 7.287360 8.326459 9.605253 10.008538 9.167165 37 H 8.326602 9.166122 10.530107 11.147955 10.475002 38 H 10.060474 10.675856 12.061975 12.863593 12.365149 39 H 8.191635 8.269815 9.571502 10.685936 10.631846 40 H 5.930641 6.197856 7.548645 8.540448 8.353484 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688346 6.113846 5.417630 46 H 3.347396 3.694100 4.800141 5.516434 5.289828 47 H 4.007578 4.730945 5.656621 5.990077 5.435394 48 H 2.667837 3.178191 3.938665 4.280922 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375645 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967822 4.926355 0.000000 35 H 2.796750 7.125199 4.719860 3.514823 0.000000 36 H 7.805889 8.862624 8.517791 5.285144 5.201969 37 H 9.093489 8.520095 9.255205 5.683777 6.805545 38 H 11.009761 9.279376 10.905223 7.065400 8.938873 39 H 9.467420 7.467772 9.521361 5.037074 8.088456 40 H 7.143366 6.521122 7.581798 2.782662 5.628293 41 H 3.371846 5.124633 4.129524 3.185817 4.516368 42 H 3.388286 7.772687 4.646773 6.937084 6.028553 43 H 2.134558 7.862621 3.941958 6.556737 4.534210 44 H 2.799890 5.165123 2.693944 3.631327 2.579787 45 H 4.099204 4.604732 3.798467 2.526326 3.094642 46 H 4.288392 7.320202 6.177629 2.623582 3.062939 47 H 4.441998 8.546109 6.759280 3.893379 2.514762 48 H 3.111580 7.776575 5.647247 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304606 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866410 10.171783 7.449305 5.535806 42 H 11.070750 12.231039 13.937628 11.671105 9.565537 43 H 9.656048 11.097371 13.092060 11.581027 9.260691 44 H 5.955559 7.009263 8.973144 8.261342 6.070368 45 H 4.829145 5.474927 7.277802 6.601021 4.538356 46 H 5.804344 6.860893 8.438118 6.353284 4.009178 47 H 5.388504 6.968757 8.867405 7.527485 5.133043 48 H 6.710704 8.105400 9.918126 8.070735 5.680614 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522588 6.479420 6.126625 4.755405 4.377775 47 H 4.895917 6.910537 6.020038 4.915171 4.848636 48 H 3.518308 5.183449 4.621826 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903966188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 -0.000002967 -0.000001244 2 9 -0.000000973 -0.000001317 -0.000000255 3 9 0.000001013 0.000002853 0.000000891 4 8 0.000000431 0.000000828 0.000000219 5 7 -0.000002047 0.000000883 0.000000672 6 7 -0.000001908 0.000001319 0.000001352 7 7 -0.000003100 0.000002050 0.000001645 8 7 0.000000659 -0.000000859 -0.000000512 9 7 0.000001294 0.000001277 0.000000163 10 6 -0.000002588 0.000002248 0.000001626 11 6 -0.000002374 0.000001326 0.000001126 12 6 -0.000001534 -0.000000349 0.000000287 13 6 -0.000000064 -0.000000024 0.000000022 14 6 0.000000527 -0.000001111 -0.000000575 15 6 0.000001842 -0.000000868 -0.000000866 16 6 0.000000320 -0.000001463 -0.000000827 17 6 0.000000206 -0.000002639 -0.000001169 18 6 0.000000425 -0.000001545 -0.000000582 19 6 0.000001253 0.000000702 0.000000103 20 6 0.000000633 -0.000000910 -0.000000569 21 6 0.000000200 -0.000001448 -0.000000713 22 6 0.000000260 -0.000000848 -0.000000420 23 6 0.000000907 0.000000253 -0.000000236 24 6 0.000001430 0.000000769 -0.000000184 25 6 0.000001140 0.000000232 -0.000000231 26 6 -0.000000042 0.000000400 0.000000186 27 6 0.000000507 0.000001454 0.000000434 28 6 0.000000519 0.000001829 0.000000609 29 6 0.000000059 0.000001161 0.000000473 30 6 -0.000000422 0.000000096 0.000000147 31 6 -0.000000493 -0.000000262 0.000000015 32 1 -0.000002807 0.000002911 0.000001981 33 1 -0.000002541 0.000000751 0.000001100 34 1 0.000000498 0.000000558 0.000000095 35 1 0.000000122 -0.000001741 -0.000000746 36 1 0.000000036 -0.000003273 -0.000001363 37 1 -0.000000268 -0.000002282 -0.000000848 38 1 0.000000061 -0.000001295 -0.000000527 39 1 0.000001857 0.000001589 0.000000154 40 1 0.000001544 0.000000584 -0.000000182 41 1 0.000000849 0.000001999 0.000000588 42 1 0.000000111 0.000001481 0.000000581 43 1 -0.000000807 -0.000000466 0.000000037 44 1 -0.000001832 -0.000000884 0.000000144 45 1 -0.000001455 -0.000000564 0.000000197 46 1 0.000002245 -0.000000205 -0.000000710 47 1 0.000002273 -0.000001620 -0.000001299 48 1 0.000001930 -0.000000613 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001243 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 0.000000058 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= 7.28D-12 DEPred=-3.44D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.42564085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 -0.00001 -0.00001 1.23790 D6 -0.88182 -0.00000 0.00000 -0.00001 -0.00001 -0.88183 D7 -2.98004 0.00000 0.00000 -0.00001 -0.00001 -2.98006 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 0.00000 0.00000 3.08478 D10 -0.00741 0.00000 0.00000 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-3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.621787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947774 6.665213 2 9 0 -2.011080 10.803316 2.889634 3 9 0 2.350901 9.528664 -0.057009 4 8 0 1.106999 8.410683 4.442760 5 7 0 1.134022 11.171093 5.057327 6 7 0 2.183000 10.901926 5.860217 7 7 0 2.700956 12.556568 4.412187 8 7 0 -0.483144 7.355970 6.490742 9 7 0 3.712792 4.224563 12.038989 10 6 0 3.095378 11.756873 5.438436 11 6 0 1.461401 12.153665 4.199002 12 6 0 -0.086767 10.393090 5.138055 13 6 0 -0.044960 9.172878 4.182937 14 6 0 -1.330300 8.308153 4.366304 15 6 0 -1.303773 7.079580 3.447132 16 6 0 -1.463352 7.861022 5.798930 17 6 0 -2.194688 7.256089 8.036011 18 6 0 -0.876030 7.013148 7.769754 19 6 0 2.938109 4.697897 11.320216 20 6 0 0.107442 6.424301 8.696806 21 6 0 -0.143051 6.371651 10.074282 22 6 0 0.779559 5.803364 10.938312 23 6 0 1.975757 5.285440 10.427488 24 6 0 2.242424 5.340102 9.055154 25 6 0 1.310170 5.907479 8.199191 26 6 0 0.061333 9.664371 2.744309 27 6 0 1.175551 9.352815 1.966123 28 6 0 1.266241 9.841956 0.672069 29 6 0 0.287200 10.640524 0.103485 30 6 0 -0.829298 10.957370 0.870831 31 6 0 -0.919829 10.467454 2.162866 32 1 0 4.075985 11.809802 5.889672 33 1 0 0.773289 12.537848 3.458341 34 1 0 0.973097 7.974687 5.303970 35 1 0 -2.195482 8.928532 4.118946 36 1 0 -2.751194 7.051654 8.938592 37 1 0 -1.057179 6.792065 10.479391 38 1 0 0.584307 5.765740 12.003931 39 1 0 3.171417 4.937421 8.667624 40 1 0 1.505824 5.947288 7.133934 41 1 0 1.965727 8.735882 2.374002 42 1 0 0.400640 11.002002 -0.911398 43 1 0 -1.628458 11.578232 0.483474 44 1 0 -0.935142 11.038197 4.903919 45 1 0 -0.171139 10.053139 6.171763 46 1 0 -0.415934 6.478997 3.655706 47 1 0 -2.191721 6.465528 3.611381 48 1 0 -1.283316 7.386216 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828598 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660348 4.226028 4.800531 0.000000 5 N 5.455368 3.837424 5.507704 2.828124 0.000000 6 N 5.988055 5.140467 6.076809 3.061577 1.348124 7 N 7.641859 5.253127 5.409663 4.441846 2.188841 8 N 2.555499 5.214093 7.458248 2.799145 4.384641 9 N 9.343798 12.639360 13.277854 9.056294 10.180764 10 C 7.260765 5.786327 5.976545 4.017712 2.082138 11 C 6.583877 3.949178 5.078924 3.767616 1.345119 12 C 4.072439 2.987752 5.803288 2.416289 1.449873 13 C 4.022162 2.862968 4.883019 1.405511 2.479399 14 C 2.842659 2.978230 5.882736 2.440653 3.840159 15 C 3.723303 3.831096 5.624381 2.928299 5.027529 16 C 1.734084 4.173860 7.184816 2.957708 4.272341 17 C 1.716941 6.253138 9.556357 5.014547 5.939708 18 C 2.539520 6.282459 8.831711 4.117572 5.355939 19 C 8.188672 11.525855 12.374262 8.027275 9.185901 20 C 3.984498 7.575431 9.555075 4.800181 6.068914 21 C 4.696624 8.645714 10.900899 6.118360 7.059420 22 C 6.071651 9.877673 11.715121 7.006963 7.970204 23 C 6.755331 10.156824 11.316818 6.807265 8.011746 24 C 6.293541 9.271065 10.029324 5.656133 7.156231 25 C 4.977575 7.949297 9.075294 4.518638 6.132535 26 C 5.240902 2.369221 3.620487 2.355820 2.961575 27 C 6.417442 3.620973 2.346366 2.650668 3.586558 28 C 7.575788 4.072179 1.343947 4.036336 4.584165 29 C 7.802004 3.615414 2.349650 4.947077 5.053628 30 C 6.869163 2.344334 3.607736 4.795158 4.628936 31 C 5.549292 1.353449 4.062862 3.679164 3.618192 32 H 8.066266 6.860437 6.598676 4.739455 3.123442 33 H 6.731493 3.329375 4.888940 4.256047 2.134222 34 H 4.164963 4.768173 5.749199 0.974529 3.209944 35 H 2.834522 2.249451 6.202286 3.358482 4.122528 36 H 2.452787 7.156301 10.634275 6.078250 6.865050 37 H 4.417685 8.637389 11.407003 6.613963 7.305890 38 H 6.771032 10.732363 12.757223 8.027468 8.819033 39 H 7.120638 9.728935 9.893027 5.845926 7.486247 40 H 4.918579 7.345999 8.077752 3.670122 5.633709 41 H 6.582430 4.511668 2.585862 2.263388 3.717824 42 H 8.834462 4.505964 2.589252 5.990065 6.015988 43 H 7.292136 2.556657 4.508675 5.761253 5.358842 44 H 4.094541 2.295682 6.139021 3.359589 2.079095 45 H 3.531401 3.836733 6.740428 2.705689 2.048228 46 H 4.207399 4.672375 5.544376 2.582671 5.136406 47 H 3.481075 4.401132 6.593581 3.918721 5.940848 48 H 4.619279 3.528027 4.881537 3.307606 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481037 6.442446 0.000000 9 N 9.225219 11.340822 7.628541 0.000000 10 C 1.319571 1.359510 5.768979 10.034152 0.000000 11 C 2.201634 1.320710 5.661379 11.375624 2.088905 12 C 2.435626 3.602627 3.348280 10.005512 3.475080 13 C 3.281262 4.363710 2.969702 10.016191 4.256176 14 C 4.615486 5.856804 2.477411 10.048810 5.712247 15 C 5.708844 6.853217 3.164394 10.350703 6.722715 16 C 4.748341 6.427493 1.301726 8.885643 6.007465 17 C 6.098390 8.074312 2.308076 7.753213 7.415474 18 C 5.303451 7.402539 1.381215 6.860019 6.611358 19 C 8.298900 10.465936 6.487999 1.157935 9.189625 20 C 5.692390 7.917637 2.466479 5.385869 6.926837 21 C 6.610011 8.854428 3.731796 4.830899 7.808912 22 C 7.331578 9.585815 4.877077 3.508269 8.429468 23 C 7.242088 9.464622 5.082446 2.596090 8.247645 24 C 6.414440 8.593299 4.250724 3.508516 7.415061 25 C 5.583649 7.777280 2.869303 4.832064 6.710004 26 C 3.967606 4.256081 4.434065 11.371708 4.565339 27 C 4.310298 4.309771 5.216401 11.584438 4.639202 28 C 5.374092 4.839009 6.564864 12.913078 5.452606 29 C 6.066495 5.297391 7.223488 13.976963 6.131379 30 C 5.828464 5.249888 6.683810 13.809020 6.074974 31 C 4.846310 4.746991 5.348134 12.568718 5.339836 32 H 2.099642 2.152052 6.401840 9.771482 1.080743 33 H 3.229944 2.150831 6.133999 12.303614 3.150048 34 H 3.215899 4.977390 1.977847 8.181066 4.339020 35 H 5.108563 6.101126 3.321215 10.943587 6.142782 36 H 6.974759 8.973203 3.350914 7.706362 8.280857 37 H 6.980436 9.174096 4.069008 5.637112 8.203919 38 H 8.165871 10.403371 5.836397 3.487674 9.236064 39 H 6.665870 8.739650 4.893262 3.488174 7.545752 40 H 5.160364 7.246988 2.520729 5.647836 6.257210 41 H 4.110067 4.392311 4.984844 10.808155 4.448961 42 H 7.002971 6.004056 8.298573 14.987213 6.939153 43 H 6.625252 5.927541 7.431454 14.701542 6.848225 44 H 3.264336 3.970952 4.034986 10.905876 4.128837 45 H 2.521799 4.196689 2.733828 9.136825 3.756410 46 H 5.583604 6.871982 2.968338 9.612923 6.585091 47 H 6.623978 7.853684 3.464512 10.531371 7.699993 48 H 6.029582 6.830816 4.169396 11.308726 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339831 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827335 3.914036 2.551062 1.534592 0.000000 16 C 5.435139 2.956875 2.518777 1.506668 2.483359 17 C 7.216362 4.762590 4.810571 3.914174 4.677894 18 C 6.681225 4.355776 4.268532 3.669724 4.344241 19 C 10.415413 8.933320 8.936717 8.922452 9.254805 20 C 7.408715 5.334202 5.287052 4.936522 5.475399 21 C 8.397909 6.367219 6.524143 6.143340 6.765172 22 C 9.284909 7.447086 7.593982 7.342804 7.879516 23 C 9.286071 7.636767 7.628230 7.536894 7.918310 24 C 8.403383 6.804519 6.607632 6.599924 6.859388 25 C 7.418843 5.607379 5.350656 5.237017 5.548747 26 C 3.205138 2.506588 1.523979 2.531172 3.006429 27 C 3.593358 3.568862 2.536984 3.623737 3.675328 28 C 4.221533 4.698874 3.806981 4.768851 4.683660 29 C 4.521239 5.054500 4.348131 5.121316 5.137265 30 C 4.213685 4.367948 3.843129 4.414485 4.679713 31 C 3.558007 3.090513 2.553822 3.112266 3.643410 32 H 3.132516 4.460998 5.181554 6.618920 7.568540 33 H 1.081515 2.856768 3.538021 4.810384 5.840120 34 H 4.350086 2.645660 1.931015 2.509194 3.071352 35 H 4.876544 2.762280 2.165304 1.092975 2.159884 36 H 8.138808 5.719130 5.868522 4.950107 5.679079 37 H 8.633266 6.514519 6.807216 6.304202 7.042453 38 H 10.123823 8.306802 8.554094 8.274233 8.860577 39 H 8.658344 7.268972 6.956767 7.080159 7.202063 40 H 6.865487 5.126893 4.638723 4.612706 4.771628 41 H 3.907199 3.820871 2.739721 3.875049 3.818976 42 H 5.344879 6.099526 5.431068 6.173095 6.106325 43 H 4.866569 5.044452 4.688199 5.085143 5.396902 44 H 2.735798 1.091202 2.188984 2.810395 4.234237 45 H 3.311976 1.091438 2.178580 2.765558 4.189096 46 H 6.001784 4.198313 2.769944 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239772 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608778 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227934 0.000000 21 C 4.715937 3.024235 2.501925 3.721202 1.401056 22 C 5.973095 4.402262 3.774164 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539929 4.939395 3.765115 2.454976 2.421167 25 C 4.155721 3.758911 2.487246 3.722105 1.400458 26 C 3.861015 6.236310 5.758709 10.319296 6.777345 27 C 4.886683 7.252469 6.585222 10.595939 7.417489 28 C 6.136732 8.537704 7.935276 11.943178 8.798840 29 C 6.574812 8.974360 8.560528 12.967543 9.573611 30 C 5.854533 8.179461 7.946962 12.750059 9.092419 31 C 4.506646 6.814100 6.585691 11.490366 7.752080 32 H 6.803334 8.041419 7.145981 9.020241 7.254857 33 H 5.688024 7.593480 7.199364 11.311956 8.078387 34 H 2.488813 4.244443 3.228609 7.126979 3.829412 35 H 2.120834 4.259163 4.328746 9.803587 5.703633 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818129 2.734840 2.724670 4.588556 2.160833 38 H 6.861862 5.068367 4.649394 2.673600 3.405610 39 H 6.185300 5.879646 4.636447 2.673583 3.405820 40 H 3.776324 4.027467 2.685805 4.597540 2.150717 41 H 4.924844 7.180333 6.336996 9.863345 6.983873 42 H 7.639943 10.041102 9.638633 13.992600 10.647014 43 H 6.488372 8.720226 8.631107 13.624518 9.850643 44 H 3.342827 5.069596 4.941409 9.816840 6.063086 45 H 2.571808 3.923476 3.505994 8.053112 4.429663 46 H 2.756898 4.791128 4.174014 8.553750 5.068492 47 H 2.695050 4.494702 4.395793 9.426866 5.581165 48 H 3.437680 5.711731 5.399118 10.229187 6.520916 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038177 9.086524 9.048276 7.955075 6.740146 27 C 8.738896 9.656893 9.422238 8.215500 7.123174 28 C 10.120807 11.042773 10.790434 9.565340 8.493504 29 C 10.854731 11.875775 11.752157 10.585356 9.433380 30 C 10.305497 11.423939 11.461624 10.390973 9.153338 31 C 8.942566 10.082168 10.175542 9.153863 7.886919 32 H 8.055104 8.510727 8.220099 7.432310 6.915275 33 H 9.090234 10.064954 10.129777 9.235271 8.168580 34 H 5.154744 6.041350 5.872633 4.756428 3.573412 35 H 6.798246 8.069777 8.394585 7.545726 6.169665 36 H 2.924826 4.245389 5.261215 5.280077 4.283752 37 H 1.084662 2.135824 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326514 9.129844 8.761523 7.499711 6.508644 42 H 11.934024 12.945465 12.795719 11.609541 10.477798 43 H 11.013560 12.184059 12.307437 11.285906 10.016250 44 H 7.009759 8.170532 8.489839 7.732915 6.498040 45 H 5.365054 6.456346 6.741759 6.029258 4.846777 46 H 6.425271 7.410940 7.280234 6.125193 4.893805 47 H 6.780483 7.934159 8.075878 7.110758 5.798505 48 H 7.825606 8.926444 8.915833 7.805276 6.523458 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532957 5.462924 6.244234 7.014419 7.069456 33 H 3.045258 3.540193 3.908215 3.884737 3.429490 34 H 3.199720 3.616828 5.002713 5.884062 5.638949 35 H 2.743045 4.022253 4.969792 5.021808 4.066066 36 H 7.287369 8.326464 9.605258 10.008544 9.167174 37 H 8.326626 9.166147 10.530132 11.147978 10.475024 38 H 10.060488 10.675873 12.061993 12.863608 12.365162 39 H 8.191602 8.269782 9.571471 10.685905 10.631815 40 H 5.930604 6.197819 7.548612 8.540417 8.353453 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166433 1.083592 44 H 2.746684 3.990762 4.917889 4.969550 4.035286 45 H 3.457257 4.471179 5.688347 6.113845 5.417627 46 H 3.347392 3.694096 4.800135 5.516428 5.289823 47 H 4.007576 4.730943 5.656618 5.990074 5.435390 48 H 2.667834 3.178189 3.938662 4.280917 3.910813 31 32 33 34 35 31 C 0.000000 32 H 6.375667 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434364 4.967803 4.926328 0.000000 35 H 2.796751 7.125200 4.719869 3.514825 0.000000 36 H 7.805898 8.862632 8.517832 5.285150 5.201969 37 H 9.093510 8.520127 9.255257 5.683801 6.805548 38 H 11.009773 9.279367 10.905241 7.065414 8.938874 39 H 9.467387 7.467588 9.521247 5.037039 8.088451 40 H 7.143333 6.520964 7.581693 2.782609 5.628288 41 H 3.371846 5.124656 4.129485 3.185819 4.516370 42 H 3.388286 7.772726 4.646752 6.937085 6.028556 43 H 2.134559 7.862650 3.941964 6.556737 4.534212 44 H 2.799884 5.165121 2.693953 3.631324 2.579792 45 H 4.099201 4.604726 3.798471 2.526322 3.094635 46 H 4.288387 7.320206 6.177611 2.623599 3.062939 47 H 4.441995 8.546111 6.759274 3.893391 2.514761 48 H 3.111574 7.776586 5.647232 3.725155 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304590 0.000000 38 H 4.709081 2.464151 0.000000 39 H 6.294499 4.960164 4.302347 0.000000 40 H 4.753799 4.298222 4.959740 2.479161 0.000000 41 H 8.257106 8.866437 10.171804 7.449273 5.535767 42 H 11.070755 12.231062 13.937643 11.671076 9.565508 43 H 9.656058 11.097392 13.092071 11.580996 9.260662 44 H 5.955599 7.009310 8.973166 8.261282 6.070308 45 H 4.829176 5.474973 7.277821 6.600953 4.538280 46 H 5.804331 6.860895 8.438132 6.353335 4.009232 47 H 5.388481 6.968743 8.867408 7.527546 5.133107 48 H 6.710691 8.105400 9.918135 8.070773 5.680650 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485105 5.966869 4.506956 0.000000 45 H 4.552400 7.169271 6.066821 1.778052 0.000000 46 H 3.522585 6.479414 6.126619 4.755409 4.377780 47 H 4.895916 6.910533 6.020034 4.915176 4.848635 48 H 3.518310 5.183444 4.621819 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908534440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000006 -0.000016 0.000018 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2567 2536. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 -0.000002922 -0.000001166 2 9 -0.000001054 -0.000001284 -0.000000274 3 9 0.000000966 0.000002885 0.000000927 4 8 0.000000502 0.000000909 0.000000284 5 7 -0.000002355 0.000000504 0.000001183 6 7 -0.000002046 0.000001538 0.000000933 7 7 -0.000002683 0.000002165 0.000001866 8 7 0.000000601 -0.000000857 -0.000000725 9 7 0.000001235 0.000001243 0.000000101 10 6 -0.000002545 0.000002298 0.000001518 11 6 -0.000002561 0.000000999 0.000001244 12 6 -0.000001024 -0.000000153 0.000000180 13 6 -0.000000273 -0.000000123 0.000000187 14 6 0.000000716 -0.000000902 -0.000000568 15 6 0.000001685 -0.000000937 -0.000000867 16 6 0.000000448 -0.000001704 -0.000000529 17 6 -0.000000010 -0.000002572 -0.000001007 18 6 0.000000419 -0.000001387 -0.000001049 19 6 0.000000993 0.000000921 -0.000000127 20 6 0.000000565 -0.000000897 -0.000000441 21 6 0.000000208 -0.000001401 -0.000000430 22 6 0.000000490 -0.000000883 -0.000000551 23 6 0.000001076 0.000000131 -0.000000059 24 6 0.000001231 0.000000756 -0.000000027 25 6 0.000001527 -0.000000014 -0.000000342 26 6 0.000000078 0.000000368 0.000000030 27 6 0.000000483 0.000001409 0.000000554 28 6 0.000000554 0.000001844 0.000000482 29 6 0.000000109 0.000001171 0.000000429 30 6 -0.000000455 0.000000067 0.000000230 31 6 -0.000000474 -0.000000244 -0.000000120 32 1 -0.000002786 0.000002918 0.000001990 33 1 -0.000002651 0.000000956 0.000000944 34 1 0.000000481 0.000000526 0.000000048 35 1 0.000000116 -0.000001758 -0.000000750 36 1 0.000000042 -0.000003285 -0.000001328 37 1 -0.000000276 -0.000002198 -0.000000840 38 1 0.000000033 -0.000001236 -0.000000531 39 1 0.000001826 0.000001551 0.000000116 40 1 0.000001513 0.000000562 -0.000000209 41 1 0.000000838 0.000002024 0.000000617 42 1 0.000000128 0.000001472 0.000000582 43 1 -0.000000848 -0.000000471 0.000000052 44 1 -0.000001909 -0.000000944 0.000000153 45 1 -0.000001525 -0.000000578 0.000000139 46 1 0.000002285 -0.000000184 -0.000000698 47 1 0.000002317 -0.000001625 -0.000001310 48 1 0.000001955 -0.000000659 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000079 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= 3.96D-11 DEPred=-2.62D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.20740243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427215D-03 Quartic linear search produced a step of -0.82309. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.479687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947820 6.665229 2 9 0 -2.011077 10.803305 2.889628 3 9 0 2.350918 9.528666 -0.057000 4 8 0 1.107012 8.410697 4.442772 5 7 0 1.134003 11.171121 5.057317 6 7 0 2.183000 10.901962 5.860185 7 7 0 2.700902 12.556627 4.412162 8 7 0 -0.483140 7.355958 6.490743 9 7 0 3.712765 4.224494 12.038980 10 6 0 3.095357 11.756928 5.438396 11 6 0 1.461349 12.153707 4.198997 12 6 0 -0.086772 10.393096 5.138057 13 6 0 -0.044952 9.172882 4.182942 14 6 0 -1.330286 8.308148 4.366306 15 6 0 -1.303741 7.079567 3.447145 16 6 0 -1.463343 7.861027 5.798935 17 6 0 -2.194675 7.256128 8.036026 18 6 0 -0.876024 7.013156 7.769760 19 6 0 2.938088 4.697842 11.320209 20 6 0 0.107441 6.424293 8.696810 21 6 0 -0.143035 6.371675 10.074290 22 6 0 0.779569 5.803372 10.938317 23 6 0 1.975743 5.285401 10.427485 24 6 0 2.242393 5.340031 9.055146 25 6 0 1.310146 5.907423 8.199187 26 6 0 0.061342 9.664371 2.744313 27 6 0 1.175564 9.352818 1.966131 28 6 0 1.266254 9.841955 0.672075 29 6 0 0.287210 10.640515 0.103485 30 6 0 -0.829292 10.957358 0.870828 31 6 0 -0.919823 10.467446 2.162864 32 1 0 4.075971 11.809867 5.889614 33 1 0 0.773217 12.537888 3.458353 34 1 0 0.973105 7.974691 5.303976 35 1 0 -2.195472 8.928515 4.118936 36 1 0 -2.751178 7.051712 8.938613 37 1 0 -1.057143 6.792126 10.479404 38 1 0 0.584330 5.765772 12.003939 39 1 0 3.171368 4.937314 8.667611 40 1 0 1.505786 5.947209 7.133926 41 1 0 1.965742 8.735892 2.374015 42 1 0 0.400650 11.001990 -0.911399 43 1 0 -1.628455 11.578213 0.483467 44 1 0 -0.935160 11.038188 4.903925 45 1 0 -0.171132 10.053146 6.171766 46 1 0 -0.415898 6.478994 3.655731 47 1 0 -2.191684 6.465508 3.611390 48 1 0 -1.283276 7.386194 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828577 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455336 3.837407 5.507702 2.828133 0.000000 6 N 5.988041 5.140450 6.076777 3.061570 1.348124 7 N 7.641825 5.253094 5.409662 4.441864 2.188842 8 N 2.555499 5.214098 7.458249 2.799151 4.384669 9 N 9.343797 12.639373 13.277861 9.056302 10.180827 10 C 7.260745 5.786301 5.976513 4.017716 2.082138 11 C 6.583835 3.949149 5.078944 3.767639 1.345119 12 C 4.072403 2.987751 5.803291 2.416289 1.449873 13 C 4.022148 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978232 5.882734 2.440653 3.840160 15 C 3.723326 3.831106 5.624379 2.928295 5.027530 16 C 1.734084 4.173857 7.184816 2.957709 4.272344 17 C 1.716941 6.253126 9.556355 5.014543 5.939694 18 C 2.539520 6.282457 8.831711 4.117573 5.355952 19 C 8.188672 11.525867 12.374268 8.027283 9.185961 20 C 3.984498 7.575436 9.555077 4.800186 6.068946 21 C 4.696625 8.645710 10.900891 6.118351 7.059428 22 C 6.071652 9.877673 11.715116 7.006958 7.970226 23 C 6.755330 10.156835 11.316823 6.807273 8.011799 24 C 6.293540 9.271083 10.029339 5.656153 7.156310 25 C 4.977574 7.949314 9.075308 4.518661 6.132608 26 C 5.240890 2.369221 3.620487 2.355820 2.961568 27 C 6.417435 3.620973 2.346366 2.650669 3.586556 28 C 7.575780 4.072179 1.343947 4.036337 4.584160 29 C 7.801994 3.615414 2.349650 4.947078 5.053618 30 C 6.869150 2.344334 3.607736 4.795158 4.628922 31 C 5.549277 1.353449 4.062862 3.679165 3.618178 32 H 8.066254 6.860411 6.598629 4.739454 3.123442 33 H 6.731440 3.329342 4.888994 4.256079 2.134222 34 H 4.164956 4.768174 5.749198 0.974528 3.209968 35 H 2.834521 2.249452 6.202280 3.358483 4.122528 36 H 2.452788 7.156286 10.634272 6.078245 6.865029 37 H 4.417686 8.637375 11.406987 6.613945 7.305870 38 H 6.771033 10.732359 12.757212 8.027457 8.819041 39 H 7.120636 9.728960 9.893052 5.845957 7.486349 40 H 4.918576 7.346023 8.077778 3.670164 5.633807 41 H 6.582426 4.511668 2.585862 2.263388 3.717828 42 H 8.834452 4.505964 2.589252 5.990066 6.015977 43 H 7.292120 2.556657 4.508675 5.761253 5.358825 44 H 4.094484 2.295683 6.139034 3.359589 2.079094 45 H 3.531370 3.836739 6.740426 2.705682 2.048229 46 H 4.207420 4.672385 5.544380 2.582667 5.136409 47 H 3.481112 4.401141 6.593577 3.918718 5.940849 48 H 4.619301 3.528043 4.881531 3.307598 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481077 6.442483 0.000000 9 N 9.225305 11.340928 7.628540 0.000000 10 C 1.319571 1.359510 5.769022 10.034265 0.000000 11 C 2.201634 1.320710 5.661407 11.375703 2.088905 12 C 2.435627 3.602626 3.348294 10.005542 3.475080 13 C 3.281255 4.363712 2.969708 10.016203 4.256171 14 C 4.615488 5.856804 2.477409 10.048807 5.712248 15 C 5.708838 6.853219 3.164375 10.350672 6.722711 16 C 4.748353 6.427499 1.301726 8.885642 6.007477 17 C 6.098395 8.074302 2.308076 7.753212 7.415478 18 C 5.303482 7.402563 1.381215 6.860019 6.611392 19 C 8.298983 10.466034 6.487999 1.157935 9.189731 20 C 5.692442 7.917687 2.466479 5.385868 6.926896 21 C 6.610039 8.854451 3.731795 4.830899 7.808947 22 C 7.331621 9.585858 4.877076 3.508269 8.429522 23 C 7.242164 9.464708 5.082446 2.596090 8.247740 24 C 6.414544 8.593415 4.250724 3.508515 7.415187 25 C 5.583746 7.777382 2.869305 4.832064 6.710115 26 C 3.967584 4.256071 4.434069 11.371718 4.565317 27 C 4.310271 4.309770 5.216404 11.584446 4.639178 28 C 5.374060 4.838999 6.564866 12.913087 5.452573 29 C 6.066463 5.297366 7.223491 13.976973 6.131340 30 C 5.828436 5.249855 6.683813 13.809032 6.074937 31 C 4.846287 4.746964 5.348138 12.568730 5.339806 32 H 2.099642 2.152052 6.401887 9.771617 1.080743 33 H 3.229944 2.150831 6.134021 12.303683 3.150047 34 H 3.215918 4.977425 1.977851 8.181074 4.339048 35 H 5.108566 6.101119 3.321217 10.943590 6.142780 36 H 6.974759 8.973184 3.350914 7.706360 8.280854 37 H 6.980434 9.174083 4.069005 5.637112 8.203919 38 H 8.165899 10.403397 5.836396 3.487675 9.236101 39 H 6.665998 8.739801 4.893263 3.488173 7.545909 40 H 5.160485 7.247117 2.520731 5.647836 6.257347 41 H 4.110042 4.392326 4.984847 10.808161 4.448946 42 H 7.002937 6.004028 8.298574 14.987223 6.939111 43 H 6.625225 5.927501 7.431457 14.701554 6.848186 44 H 3.264340 3.970949 4.034988 10.905899 4.128839 45 H 2.521807 4.196690 2.733846 9.136850 3.756415 46 H 5.583595 6.871991 2.968313 9.612881 6.585089 47 H 6.623976 7.853685 3.464491 10.531331 7.699992 48 H 6.029569 6.830812 4.169381 11.308693 6.893029 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551061 1.534592 0.000000 16 C 5.435138 2.956870 2.518775 1.506668 2.483358 17 C 7.216341 4.762567 4.810562 3.914174 4.677903 18 C 6.681237 4.355775 4.268532 3.669722 4.344233 19 C 10.415486 8.933348 8.936727 8.922449 9.254775 20 C 7.408749 5.334214 5.287057 4.936520 5.475382 21 C 8.397917 6.367212 6.524137 6.143336 6.765161 22 C 9.284935 7.447089 7.593980 7.342800 7.879500 23 C 9.286135 7.636791 7.628240 7.536891 7.918283 24 C 8.403475 6.804562 6.607652 6.599922 6.859354 25 C 7.418924 5.607420 5.350676 5.237016 5.548714 26 C 3.205139 2.506589 1.523980 2.531172 3.006432 27 C 3.593374 3.568864 2.536985 3.623736 3.675326 28 C 4.221544 4.698876 3.806982 4.768850 4.683660 29 C 4.521235 5.054502 4.348131 5.121315 5.137269 30 C 4.213668 4.367949 3.843129 4.414485 4.679719 31 C 3.557990 3.090513 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181546 6.618921 7.568533 33 H 1.081515 2.856767 3.538035 4.810385 5.840132 34 H 4.350119 2.645667 1.931016 2.509189 3.071335 35 H 4.876536 2.762285 2.165305 1.092975 2.159884 36 H 8.138778 5.719103 5.868512 4.950107 5.679091 37 H 8.633242 6.514491 6.807200 6.304197 7.042451 38 H 10.123833 8.306795 8.554086 8.274229 8.860564 39 H 8.658464 7.269029 6.956796 7.080157 7.202021 40 H 6.865595 5.126953 4.638757 4.612706 4.771586 41 H 3.907228 3.820873 2.739721 3.875047 3.818971 42 H 5.344874 6.099529 5.431068 6.173094 6.106328 43 H 4.866543 5.044452 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765564 4.189097 46 H 6.001797 4.198311 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861014 6.236303 5.758708 10.319306 6.777348 27 C 4.886682 7.252465 6.585222 10.595946 7.417492 28 C 6.136731 8.537699 7.935276 11.943186 8.798843 29 C 6.574811 8.974354 8.560527 12.967552 9.573613 30 C 5.854530 8.179452 7.946961 12.750069 9.092422 31 C 4.506644 6.814091 6.585690 11.490377 7.752083 32 H 6.803349 8.041432 7.146023 9.020368 7.254928 33 H 5.688018 7.593448 7.199367 11.312019 8.078411 34 H 2.488812 4.244439 3.228609 7.126987 3.829416 35 H 2.120834 4.259163 4.328748 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818126 2.734844 2.724670 4.588557 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879644 4.636446 2.673582 3.405820 40 H 3.776324 4.027464 2.685804 4.597540 2.150717 41 H 4.924845 7.180331 6.336997 9.863351 6.983875 42 H 7.639941 10.041096 9.638631 13.992609 10.647016 43 H 6.488369 8.720216 8.631105 13.624529 9.850646 44 H 3.342809 5.069557 4.941395 9.816860 6.063086 45 H 2.571809 3.923455 3.505994 8.053135 4.429675 46 H 2.756896 4.791134 4.174000 8.553709 5.068466 47 H 2.695051 4.494718 4.395784 9.426828 5.581144 48 H 3.437680 5.711739 5.399110 10.229156 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038170 9.086521 9.048284 7.955094 6.740164 27 C 8.738888 9.656889 9.422245 8.215518 7.123191 28 C 10.120800 11.042769 10.790440 9.565357 8.493520 29 C 10.854725 11.875772 11.752165 10.585372 9.433395 30 C 10.305492 11.423937 11.461633 10.390990 9.153354 31 C 8.942561 10.082166 10.175551 9.153881 7.886935 32 H 8.055151 8.510796 8.220213 7.432454 6.915400 33 H 9.090232 10.064969 10.129829 9.235351 8.168651 34 H 5.154738 6.041347 5.872640 4.756448 3.573434 35 H 6.798248 8.069779 8.394588 7.545729 6.169667 36 H 2.924829 4.245390 5.261214 5.280074 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129839 8.761528 7.499728 6.508661 42 H 11.934017 12.945461 12.795726 11.609557 10.477813 43 H 11.013555 12.184057 12.307446 11.285923 10.016265 44 H 7.009742 8.170525 8.489854 7.732947 6.498068 45 H 5.365045 6.456347 6.741781 6.029298 4.846817 46 H 6.425252 7.410915 7.280197 6.125147 4.893762 47 H 6.780475 7.934143 8.075844 7.110711 5.798461 48 H 7.825594 8.926426 8.915805 7.805241 6.523428 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532930 5.462890 6.244189 7.014369 7.069412 33 H 3.045278 3.540237 3.908259 3.884760 3.429489 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743042 4.022249 4.969786 5.021802 4.066062 36 H 7.287360 8.326458 9.605253 10.008536 9.167163 37 H 8.326610 9.166131 10.530116 11.147963 10.475009 38 H 10.060480 10.675863 12.061983 12.863600 12.365155 39 H 8.191629 8.269809 9.571497 10.685931 10.631841 40 H 5.930634 6.197849 7.548638 8.540442 8.353477 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746691 3.990772 4.917901 4.969563 4.035296 45 H 3.457257 4.471177 5.688347 6.113846 5.417631 46 H 3.347398 3.694100 4.800141 5.516437 5.289833 47 H 4.007577 4.730941 5.656616 5.990075 5.435394 48 H 2.667836 3.178184 3.938659 4.280921 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375634 0.000000 33 H 2.971768 4.165240 0.000000 34 H 4.434364 4.967829 4.926363 0.000000 35 H 2.796749 7.125200 4.719857 3.514823 0.000000 36 H 7.805887 8.862641 8.517790 5.285145 5.201970 37 H 9.093496 8.520138 9.255223 5.683786 6.805549 38 H 11.009766 9.279419 10.905240 7.065406 8.938876 39 H 9.467413 7.467768 9.521356 5.037068 8.088454 40 H 7.143358 6.521113 7.581790 2.782651 5.628291 41 H 3.371846 5.124629 4.129538 3.185817 4.516365 42 H 3.388286 7.772671 4.646775 6.937084 6.028550 43 H 2.134559 7.862605 3.941947 6.556737 4.534208 44 H 2.799892 5.165124 2.693943 3.631326 2.579789 45 H 4.099204 4.604733 3.798467 2.526324 3.094649 46 H 4.288396 7.320200 6.177633 2.623576 3.062939 47 H 4.442000 8.546109 6.759279 3.893375 2.514761 48 H 3.111584 7.776567 5.647247 3.725136 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709084 2.464152 0.000000 39 H 6.294495 4.960164 4.302348 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866420 10.171792 7.449300 5.535799 42 H 11.070748 12.231047 13.937635 11.671101 9.565531 43 H 9.656046 11.097377 13.092065 11.581021 9.260685 44 H 5.955554 7.009271 8.973150 8.261329 6.070353 45 H 4.829150 5.474944 7.277811 6.601006 4.538339 46 H 5.804341 6.860886 8.438111 6.353282 4.009178 47 H 5.388504 6.968750 8.867399 7.527488 5.133048 48 H 6.710704 8.105397 9.918122 8.070732 5.680611 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966883 4.506965 0.000000 45 H 4.552396 7.169273 6.066825 1.778052 0.000000 46 H 3.522584 6.479423 6.126630 4.755404 4.377774 47 H 4.895910 6.910534 6.020040 4.915170 4.848639 48 H 3.518299 5.183448 4.621832 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903564234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000024 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000021 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 -0.000003000 -0.000001233 2 9 -0.000001041 -0.000001306 -0.000000264 3 9 0.000000983 0.000002894 0.000000932 4 8 0.000000346 0.000000870 0.000000204 5 7 -0.000002033 0.000000574 0.000001010 6 7 -0.000002191 0.000001575 0.000001043 7 7 -0.000002805 0.000002210 0.000001689 8 7 0.000000572 -0.000000800 -0.000000534 9 7 0.000001286 0.000001239 0.000000140 10 6 -0.000002593 0.000002187 0.000001707 11 6 -0.000002531 0.000001053 0.000001195 12 6 -0.000001249 -0.000000186 0.000000282 13 6 -0.000000089 -0.000000068 -0.000000012 14 6 0.000000553 -0.000001100 -0.000000618 15 6 0.000001777 -0.000000899 -0.000000894 16 6 0.000000583 -0.000001646 -0.000000668 17 6 0.000000183 -0.000002597 -0.000001075 18 6 0.000000476 -0.000001455 -0.000000881 19 6 0.000001060 0.000000855 -0.000000040 20 6 0.000000626 -0.000000900 -0.000000537 21 6 0.000000217 -0.000001409 -0.000000631 22 6 0.000000502 -0.000000850 -0.000000486 23 6 0.000001016 0.000000175 -0.000000151 24 6 0.000001318 0.000000675 0.000000008 25 6 0.000001196 0.000000166 -0.000000273 26 6 -0.000000023 0.000000345 0.000000148 27 6 0.000000453 0.000001474 0.000000510 28 6 0.000000586 0.000001812 0.000000548 29 6 0.000000075 0.000001155 0.000000464 30 6 -0.000000470 0.000000080 0.000000168 31 6 -0.000000424 -0.000000291 0.000000006 32 1 -0.000002780 0.000002948 0.000001984 33 1 -0.000002613 0.000000825 0.000000979 34 1 0.000000542 0.000000582 0.000000105 35 1 0.000000154 -0.000001674 -0.000000715 36 1 0.000000023 -0.000003259 -0.000001340 37 1 -0.000000267 -0.000002203 -0.000000853 38 1 0.000000077 -0.000001220 -0.000000537 39 1 0.000001791 0.000001532 0.000000135 40 1 0.000001490 0.000000532 -0.000000200 41 1 0.000000867 0.000002015 0.000000597 42 1 0.000000119 0.000001484 0.000000576 43 1 -0.000000816 -0.000000474 0.000000031 44 1 -0.000001840 -0.000000860 0.000000120 45 1 -0.000001502 -0.000000624 0.000000146 46 1 0.000002247 -0.000000192 -0.000000703 47 1 0.000002267 -0.000001629 -0.000001292 48 1 0.000001931 -0.000000616 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000078 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= 3.18D-12 DEPred=-2.48D-11 R=-1.28D-01 Trust test=-1.28D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.36755218D-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= 2.12427227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 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-3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? 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=-3.782663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947811 6.665226 2 9 0 -2.011088 10.803292 2.889612 3 9 0 2.350937 9.528684 -0.056985 4 8 0 1.107011 8.410708 4.442777 5 7 0 1.133986 11.171125 5.057330 6 7 0 2.182972 10.901970 5.860214 7 7 0 2.700898 12.556623 4.412186 8 7 0 -0.483138 7.355957 6.490739 9 7 0 3.712771 4.224486 12.038966 10 6 0 3.095337 11.756931 5.438431 11 6 0 1.461347 12.153704 4.199006 12 6 0 -0.086789 10.393101 5.138054 13 6 0 -0.044957 9.172885 4.182942 14 6 0 -1.330287 8.308144 4.366302 15 6 0 -1.303735 7.079565 3.447140 16 6 0 -1.463344 7.861021 5.798930 17 6 0 -2.194672 7.256125 8.036024 18 6 0 -0.876020 7.013156 7.769757 19 6 0 2.938093 4.697837 11.320198 20 6 0 0.107446 6.424295 8.696805 21 6 0 -0.143000 6.371733 10.074293 22 6 0 0.779604 5.803428 10.938318 23 6 0 1.975748 5.285398 10.427477 24 6 0 2.242368 5.339972 9.055130 25 6 0 1.310122 5.907367 8.199172 26 6 0 0.061341 9.664373 2.744312 27 6 0 1.175571 9.352828 1.966137 28 6 0 1.266266 9.841964 0.672082 29 6 0 0.287218 10.640516 0.103485 30 6 0 -0.829291 10.957350 0.870820 31 6 0 -0.919826 10.467439 2.162856 32 1 0 4.075945 11.809871 5.889663 33 1 0 0.773226 12.537882 3.458351 34 1 0 0.973104 7.974699 5.303980 35 1 0 -2.195475 8.928509 4.118933 36 1 0 -2.751172 7.051705 8.938612 37 1 0 -1.057085 6.792233 10.479412 38 1 0 0.584389 5.765874 12.003946 39 1 0 3.171320 4.937209 8.667587 40 1 0 1.505738 5.947110 7.133906 41 1 0 1.965751 8.735909 2.374028 42 1 0 0.400663 11.001990 -0.911399 43 1 0 -1.628456 11.578199 0.483453 44 1 0 -0.935173 11.038192 4.903910 45 1 0 -0.171163 10.053151 6.171763 46 1 0 -0.415887 6.478999 3.655724 47 1 0 -2.191674 6.465499 3.611388 48 1 0 -1.283275 7.386193 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828582 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660338 4.226029 4.800529 0.000000 5 N 5.455326 3.837420 5.507704 2.828128 0.000000 6 N 5.988021 5.140463 6.076790 3.061570 1.348124 7 N 7.641817 5.253115 5.409656 4.441849 2.188842 8 N 2.555500 5.214102 7.458244 2.799147 4.384662 9 N 9.343795 12.639380 13.277844 9.056298 10.180824 10 C 7.260728 5.786318 5.976522 4.017708 2.082139 11 C 6.583832 3.949169 5.078933 3.767625 1.345119 12 C 4.072399 2.987755 5.803288 2.416289 1.449872 13 C 4.022147 2.862970 4.883019 1.405511 2.479400 14 C 2.842662 2.978232 5.882737 2.440653 3.840159 15 C 3.723328 3.831100 5.624384 2.928298 5.027530 16 C 1.734084 4.173860 7.184816 2.957707 4.272339 17 C 1.716941 6.253131 9.556353 5.014539 5.939680 18 C 2.539520 6.282461 8.831705 4.117567 5.355940 19 C 8.188670 11.525873 12.374253 8.027279 9.185956 20 C 3.984497 7.575440 9.555068 4.800180 6.068934 21 C 4.696627 8.645698 10.900865 6.118326 7.059375 22 C 6.071653 9.877665 11.715089 7.006936 7.970180 23 C 6.755328 10.156841 11.316810 6.807268 8.011792 24 C 6.293536 9.271103 10.029343 5.656170 7.156344 25 C 4.977569 7.949336 9.075316 4.518681 6.132646 26 C 5.240891 2.369222 3.620487 2.355819 2.961574 27 C 6.417436 3.620973 2.346366 2.650667 3.586559 28 C 7.575783 4.072179 1.343947 4.036335 4.584165 29 C 7.801999 3.615414 2.349650 4.947076 5.053627 30 C 6.869155 2.344334 3.607736 4.795157 4.628934 31 C 5.549281 1.353449 4.062862 3.679164 3.618190 32 H 8.066233 6.860428 6.598643 4.739447 3.123443 33 H 6.731446 3.329365 4.888970 4.256063 2.134223 34 H 4.164953 4.768177 5.749195 0.974529 3.209962 35 H 2.834521 2.249452 6.202286 3.358483 4.122526 36 H 2.452789 7.156293 10.634270 6.078240 6.865015 37 H 4.417691 8.637348 11.406947 6.613905 7.305783 38 H 6.771037 10.732342 12.757174 8.027426 8.818972 39 H 7.120631 9.728992 9.893070 5.845989 7.486414 40 H 4.918568 7.346059 8.077805 3.670214 5.633888 41 H 6.582425 4.511669 2.585862 2.263385 3.717825 42 H 8.834458 4.505964 2.589251 5.990064 6.015987 43 H 7.292126 2.556656 4.508675 5.761252 5.358838 44 H 4.094493 2.295684 6.139023 3.359588 2.079094 45 H 3.531354 3.836737 6.740427 2.705687 2.048229 46 H 4.207425 4.672377 5.544376 2.582668 5.136405 47 H 3.481115 4.401138 6.593585 3.918720 5.940848 48 H 4.619302 3.528032 4.881543 3.307607 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481062 6.442468 0.000000 9 N 9.225294 11.340907 7.628538 0.000000 10 C 1.319571 1.359510 5.769004 10.034242 0.000000 11 C 2.201634 1.320710 5.661399 11.375692 2.088905 12 C 2.435627 3.602625 3.348297 10.005551 3.475080 13 C 3.281257 4.363709 2.969707 10.016202 4.256171 14 C 4.615484 5.856802 2.477408 10.048805 5.712244 15 C 5.708838 6.853215 3.164375 10.350666 6.722710 16 C 4.748341 6.427491 1.301726 8.885640 6.007465 17 C 6.098369 8.074285 2.308077 7.753210 7.415452 18 C 5.303458 7.402543 1.381215 6.860018 6.611366 19 C 8.298970 10.466013 6.487998 1.157935 9.189708 20 C 5.692419 7.917664 2.466478 5.385867 6.926868 21 C 6.609966 8.854382 3.731789 4.830899 7.808867 22 C 7.331556 9.585792 4.877071 3.508270 8.429446 23 C 7.242148 9.464686 5.082445 2.596090 8.247714 24 C 6.414580 8.593441 4.250727 3.508514 7.415216 25 C 5.583785 7.777411 2.869310 4.832063 6.710147 26 C 3.967595 4.256075 4.434067 11.371715 4.565326 27 C 4.310282 4.309766 5.216400 11.584436 4.639185 28 C 5.374075 4.839000 6.564862 12.913075 5.452585 29 C 6.066479 5.297379 7.223489 13.976966 6.131359 30 C 5.828452 5.249875 6.683812 13.809029 6.074957 31 C 4.846301 4.746980 5.348138 12.568730 5.339823 32 H 2.099642 2.152052 6.401866 9.771586 1.080743 33 H 3.229944 2.150831 6.134018 12.303676 3.150048 34 H 3.215912 4.977408 1.977847 8.181070 4.339035 35 H 5.108562 6.101120 3.321216 10.943589 6.142779 36 H 6.974730 8.973167 3.350915 7.706356 8.280827 37 H 6.980323 9.173978 4.068995 5.637114 8.203800 38 H 8.165807 10.403303 5.836389 3.487675 9.235996 39 H 6.666074 8.739863 4.893269 3.488171 7.545981 40 H 5.160579 7.247194 2.520742 5.647836 6.257434 41 H 4.110049 4.392310 4.984841 10.808147 4.448944 42 H 7.002955 6.004042 8.298572 14.987214 6.939131 43 H 6.625242 5.927526 7.431457 14.701554 6.848209 44 H 3.264339 3.970949 4.034999 10.905917 4.128839 45 H 2.521807 4.196691 2.733849 9.136868 3.756416 46 H 5.583594 6.871980 2.968314 9.612877 6.585082 47 H 6.623973 7.853682 3.464487 10.531319 7.699988 48 H 6.029577 6.830815 4.169381 11.308690 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754948 2.547338 1.559958 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956871 2.518775 1.506668 2.483358 17 C 7.216333 4.762564 4.810560 3.914175 4.677906 18 C 6.681225 4.355774 4.268529 3.669721 4.344234 19 C 10.415475 8.933356 8.936727 8.922447 9.254771 20 C 7.408736 5.334216 5.287054 4.936519 5.475381 21 C 8.397863 6.367182 6.524116 6.143329 6.765167 22 C 9.284885 7.447066 7.593961 7.342795 7.879504 23 C 9.286123 7.636797 7.628239 7.536889 7.918280 24 C 8.403503 6.804598 6.607670 6.599925 6.859343 25 C 7.418956 5.607460 5.350697 5.237020 5.548703 26 C 3.205140 2.506589 1.523980 2.531173 3.006431 27 C 3.593365 3.568862 2.536984 3.623738 3.675330 28 C 4.221539 4.698874 3.806982 4.768852 4.683663 29 C 4.521240 5.054502 4.348131 5.121317 5.137269 30 C 4.213682 4.367949 3.843130 4.414486 4.679716 31 C 3.558002 3.090515 2.553823 3.112267 3.643413 32 H 3.132517 4.460998 5.181547 6.618917 7.568532 33 H 1.081515 2.856766 3.538030 4.810386 5.840129 34 H 4.350106 2.645670 1.931017 2.509190 3.071338 35 H 4.876539 2.762280 2.165304 1.092975 2.159884 36 H 8.138770 5.719100 5.868510 4.950108 5.679095 37 H 8.633155 6.514432 6.807162 6.304185 7.042461 38 H 10.123760 8.306755 8.554059 8.274221 8.860572 39 H 8.658523 7.269087 6.956827 7.080164 7.202006 40 H 6.865669 5.127026 4.638800 4.612716 4.771565 41 H 3.907210 3.820870 2.739720 3.875049 3.818977 42 H 5.344879 6.099528 5.431069 6.173096 6.106328 43 H 4.866562 5.044453 4.688200 5.085143 5.396905 44 H 2.735794 1.091203 2.188983 2.810391 4.234234 45 H 3.311975 1.091439 2.178579 2.765557 4.189094 46 H 6.001787 4.198310 2.769941 2.164907 1.091999 47 H 6.785686 4.710340 3.502143 2.169614 1.092012 48 H 5.788113 4.239774 2.812165 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715931 3.024242 2.501925 3.721203 1.401056 22 C 5.973090 4.402267 3.774164 2.455044 2.421084 23 C 6.315427 5.195691 4.263943 1.438155 2.789778 24 C 5.539930 4.939387 3.765113 2.454976 2.421166 25 C 4.155723 3.758902 2.487245 3.722104 1.400458 26 C 3.861015 6.236302 5.758705 10.319303 6.777345 27 C 4.886682 7.252463 6.585217 10.595937 7.417485 28 C 6.136732 8.537699 7.935271 11.943176 8.798836 29 C 6.574812 8.974356 8.560525 12.967545 9.573609 30 C 5.854533 8.179455 7.946961 12.750067 9.092421 31 C 4.506646 6.814093 6.585691 11.490377 7.752083 32 H 6.803335 8.041399 7.145991 9.020336 7.254893 33 H 5.688021 7.593449 7.199363 11.312012 8.078404 34 H 2.488810 4.244433 3.228603 7.126983 3.829410 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209955 6.601545 2.936633 37 H 4.818119 2.734858 2.724670 4.588558 2.160833 38 H 6.861856 5.068376 4.649395 2.673600 3.405609 39 H 6.185304 5.879636 4.636445 2.673582 3.405819 40 H 3.776328 4.027452 2.685802 4.597540 2.150716 41 H 4.924843 7.180326 6.336989 9.863338 6.983865 42 H 7.639943 10.041098 9.638629 13.992601 10.647012 43 H 6.488372 8.720221 8.631106 13.624530 9.850647 44 H 3.342819 5.069567 4.941406 9.816876 6.063098 45 H 2.571803 3.923444 3.505992 8.053152 4.429680 46 H 2.756898 4.791140 4.174004 8.553706 5.068468 47 H 2.695049 4.494720 4.395782 9.426818 5.581140 48 H 3.437680 5.711741 5.399112 10.229154 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399072 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038149 9.086502 9.048281 7.955108 6.740181 27 C 8.738864 9.656866 9.422236 8.215527 7.123203 28 C 10.120776 11.042745 10.790431 9.565365 8.493531 29 C 10.854704 11.875751 11.752158 10.585382 9.433408 30 C 10.305474 11.423921 11.461631 10.391004 9.153369 31 C 8.942544 10.082152 10.175552 9.153897 7.886953 32 H 8.055059 8.510707 8.220178 7.432481 6.915429 33 H 9.090190 10.064930 10.129822 9.235379 8.168682 34 H 5.154714 6.041326 5.872636 4.756463 3.573455 35 H 6.798240 8.069773 8.394586 7.545733 6.169673 36 H 2.924841 4.245397 5.261210 5.280062 4.283736 37 H 1.084662 2.135826 3.386934 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326478 9.129811 8.761516 7.499735 6.508671 42 H 11.933996 12.945440 12.795719 11.609566 10.477824 43 H 11.013540 12.184044 12.307446 11.285938 10.016281 44 H 7.009725 8.170514 8.489870 7.732988 6.498113 45 H 5.365014 6.456326 6.741795 6.029345 4.846867 46 H 6.425262 7.410922 7.280195 6.125136 4.893750 47 H 6.780486 7.934150 8.075835 7.110687 5.798435 48 H 7.825599 8.926430 8.915804 7.805235 6.523421 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532941 5.462901 6.244206 7.014392 7.069436 33 H 3.045272 3.540219 3.908242 3.884755 3.429498 34 H 3.199720 3.616825 5.002710 5.884061 5.638949 35 H 2.743045 4.022253 4.969792 5.021808 4.066066 36 H 7.287360 8.326457 9.605253 10.008539 9.167168 37 H 8.326574 9.166092 10.530078 11.147928 10.474977 38 H 10.060452 10.675830 12.061949 12.863570 12.365130 39 H 8.191656 8.269833 9.571518 10.685953 10.631866 40 H 5.930670 6.197883 7.548669 8.540472 8.353509 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969554 4.035289 45 H 3.457257 4.471178 5.688347 6.113846 5.417629 46 H 3.347391 3.694095 4.800135 5.516429 5.289823 47 H 4.007579 4.730946 5.656623 5.990079 5.435396 48 H 2.667838 3.178194 3.938667 4.280923 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375652 0.000000 33 H 2.971778 4.165241 0.000000 34 H 4.434365 4.967815 4.926351 0.000000 35 H 2.796752 7.125197 4.719864 3.514823 0.000000 36 H 7.805891 8.862605 8.517792 5.285140 5.201971 37 H 9.093464 8.520005 9.255151 5.683748 6.805535 38 H 11.009743 9.279296 10.905180 7.065377 8.938867 39 H 9.467442 7.467844 9.521409 5.037098 8.088462 40 H 7.143393 6.521202 7.581856 2.782704 5.628301 41 H 3.371846 5.124632 4.129512 3.185814 4.516369 42 H 3.388286 7.772697 4.646771 6.937083 6.028556 43 H 2.134558 7.862631 3.941964 6.556738 4.534212 44 H 2.799887 5.165124 2.693945 3.631331 2.579788 45 H 4.099203 4.604733 3.798468 2.526333 3.094635 46 H 4.288387 7.320194 6.177622 2.623579 3.062939 47 H 4.442000 8.546104 6.759281 3.893375 2.514764 48 H 3.111579 7.776576 5.647246 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304631 0.000000 38 H 4.709098 2.464153 0.000000 39 H 6.294479 4.960165 4.302347 0.000000 40 H 4.753775 4.298221 4.959741 2.479162 0.000000 41 H 8.257099 8.866379 10.171755 7.449323 5.535833 42 H 11.070751 12.231012 13.937604 11.671122 9.565559 43 H 9.656053 11.097348 13.092042 11.581047 9.260715 44 H 5.955565 7.009227 8.973123 8.261389 6.070423 45 H 4.829139 5.474878 7.277772 6.601076 4.538423 46 H 5.804348 6.860902 8.438123 6.353263 4.009151 47 H 5.388506 6.968774 8.867414 7.527452 5.133002 48 H 6.710706 8.105403 9.918127 8.070722 5.680599 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966873 4.506959 0.000000 45 H 4.552398 7.169272 6.066823 1.778052 0.000000 46 H 3.522583 6.479415 6.126620 4.755404 4.377774 47 H 4.895917 6.910539 6.020041 4.915173 4.848632 48 H 3.518313 5.183450 4.621824 4.442186 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905441284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000042 0.000009 -0.000016 Rot= 1.000000 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3571. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 -0.000002931 -0.000001250 2 9 -0.000000830 -0.000001409 -0.000000307 3 9 0.000001172 0.000002819 0.000000779 4 8 0.000000581 0.000000675 0.000000254 5 7 -0.000001348 0.000000790 0.000000749 6 7 -0.000002245 0.000001209 0.000001125 7 7 -0.000002777 0.000002281 0.000001623 8 7 0.000000568 -0.000001034 -0.000000422 9 7 0.000001354 0.000001212 0.000000264 10 6 -0.000002846 0.000002251 0.000001658 11 6 -0.000002615 0.000001241 0.000001260 12 6 -0.000001834 -0.000000322 0.000000425 13 6 -0.000000025 0.000000162 -0.000000105 14 6 0.000000392 -0.000001288 -0.000000653 15 6 0.000001889 -0.000000788 -0.000000858 16 6 0.000000364 -0.000001320 -0.000000821 17 6 0.000000162 -0.000002549 -0.000001153 18 6 0.000000470 -0.000001568 -0.000000673 19 6 0.000000999 0.000000877 -0.000000193 20 6 0.000000648 -0.000000891 -0.000000596 21 6 0.000000139 -0.000001437 -0.000000567 22 6 0.000000404 -0.000000896 -0.000000399 23 6 0.000000980 0.000000208 -0.000000219 24 6 0.000001502 0.000000668 0.000000063 25 6 0.000001210 0.000000251 -0.000000290 26 6 -0.000000158 0.000000498 0.000000164 27 6 0.000000540 0.000001505 0.000000345 28 6 0.000000420 0.000001794 0.000000869 29 6 0.000000001 0.000001212 0.000000396 30 6 -0.000000401 0.000000118 0.000000114 31 6 -0.000000548 -0.000000337 0.000000204 32 1 -0.000002805 0.000002924 0.000001938 33 1 -0.000002543 0.000000742 0.000001039 34 1 0.000000445 0.000000618 0.000000134 35 1 0.000000129 -0.000001745 -0.000000746 36 1 0.000000051 -0.000003256 -0.000001364 37 1 -0.000000249 -0.000002291 -0.000000849 38 1 0.000000028 -0.000001280 -0.000000550 39 1 0.000001825 0.000001594 0.000000108 40 1 0.000001544 0.000000567 -0.000000162 41 1 0.000000833 0.000002003 0.000000556 42 1 0.000000096 0.000001485 0.000000565 43 1 -0.000000804 -0.000000465 0.000000013 44 1 -0.000001839 -0.000000944 0.000000227 45 1 -0.000001395 -0.000000483 0.000000129 46 1 0.000002226 -0.000000233 -0.000000720 47 1 0.000002267 -0.000001613 -0.000001322 48 1 0.000001921 -0.000000622 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001245 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 0.000000066 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= -5.91D-12 DEPred=-3.78D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.70928051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427230D-03 Quartic linear search produced a step of -0.49299. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86855 -0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 -0.00000 0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 -0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 -0.00000 0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 -0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 -0.00000 0.00000 0.00000 2.10168 A60 2.08658 -0.00000 -0.00000 0.00000 -0.00000 2.08658 A61 2.09374 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 -0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 0.00000 2.04665 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 0.00000 2.09493 A71 2.10032 -0.00000 -0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 -0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 -0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 -0.00000 -0.00000 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3.08477 0.00000 0.00000 0.00000 0.00001 3.08478 D10 -0.00741 -0.00000 0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D12 -3.07927 -0.00000 -0.00000 -0.00000 -0.00001 -3.07927 D13 0.07109 -0.00000 -0.00000 -0.00000 -0.00001 0.07109 D14 -1.57164 0.00000 0.00000 -0.00000 -0.00000 -1.57164 D15 2.57336 -0.00000 0.00000 -0.00000 -0.00000 2.57336 D16 0.52075 -0.00000 0.00000 -0.00000 -0.00000 0.52075 D17 1.49333 0.00000 0.00000 0.00000 0.00001 1.49334 D18 -0.64485 0.00000 0.00000 -0.00000 0.00000 -0.64485 D19 -2.69746 0.00000 0.00000 0.00000 0.00000 -2.69746 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D23 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D24 0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00671 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12764 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-0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000018 0.000004 NO Predicted change in Energy=-1.541859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947826 6.665231 2 9 0 -2.011084 10.803293 2.889619 3 9 0 2.350931 9.528681 -0.056992 4 8 0 1.107012 8.410700 4.442773 5 7 0 1.133993 11.171122 5.057321 6 7 0 2.182984 10.901969 5.860199 7 7 0 2.700896 12.556629 4.412174 8 7 0 -0.483139 7.355955 6.490740 9 7 0 3.712765 4.224481 12.038971 10 6 0 3.095343 11.756935 5.438414 11 6 0 1.461346 12.153705 4.198999 12 6 0 -0.086781 10.393096 5.138055 13 6 0 -0.044954 9.172882 4.182941 14 6 0 -1.330286 8.308143 4.366303 15 6 0 -1.303737 7.079563 3.447143 16 6 0 -1.463343 7.861024 5.798933 17 6 0 -2.194670 7.256139 8.036029 18 6 0 -0.876021 7.013160 7.769760 19 6 0 2.938089 4.697832 11.320202 20 6 0 0.107444 6.424295 8.696809 21 6 0 -0.143017 6.371703 10.074292 22 6 0 0.779586 5.803398 10.938318 23 6 0 1.975744 5.285396 10.427481 24 6 0 2.242380 5.339999 9.055138 25 6 0 1.310134 5.907396 8.199180 26 6 0 0.061342 9.664370 2.744311 27 6 0 1.175569 9.352824 1.966133 28 6 0 1.266262 9.841962 0.672078 29 6 0 0.287215 10.640517 0.103485 30 6 0 -0.829292 10.957353 0.870823 31 6 0 -0.919825 10.467439 2.162859 32 1 0 4.075953 11.809878 5.889641 33 1 0 0.773219 12.537882 3.458348 34 1 0 0.973106 7.974694 5.303978 35 1 0 -2.195473 8.928510 4.118933 36 1 0 -2.751170 7.051726 8.938619 37 1 0 -1.057113 6.792179 10.479410 38 1 0 0.584359 5.765819 12.003943 39 1 0 3.171342 4.937258 8.667598 40 1 0 1.505762 5.947161 7.133916 41 1 0 1.965749 8.735902 2.374021 42 1 0 0.400658 11.001993 -0.911398 43 1 0 -1.628457 11.578204 0.483459 44 1 0 -0.935168 11.038186 4.903917 45 1 0 -0.171146 10.053146 6.171764 46 1 0 -0.415894 6.478991 3.655732 47 1 0 -2.191680 6.465502 3.611388 48 1 0 -1.283271 7.386189 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660338 4.226029 4.800531 0.000000 5 N 5.455323 3.837414 5.507699 2.828131 0.000000 6 N 5.988023 5.140457 6.076781 3.061573 1.348124 7 N 7.641813 5.253105 5.409657 4.441860 2.188842 8 N 2.555499 5.214100 7.458249 2.799150 4.384668 9 N 9.343796 12.639378 13.277855 9.056302 10.180831 10 C 7.260729 5.786311 5.976516 4.017716 2.082139 11 C 6.583825 3.949159 5.078934 3.767633 1.345119 12 C 4.072393 2.987753 5.803288 2.416289 1.449873 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978231 5.882738 2.440653 3.840159 15 C 3.723331 3.831102 5.624387 2.928297 5.027531 16 C 1.734084 4.173857 7.184818 2.957708 4.272340 17 C 1.716941 6.253124 9.556355 5.014540 5.939680 18 C 2.539520 6.282457 8.831710 4.117570 5.355944 19 C 8.188671 11.525871 12.374263 8.027282 9.185963 20 C 3.984497 7.575437 9.555075 4.800183 6.068940 21 C 4.696626 8.645704 10.900880 6.118340 7.059403 22 C 6.071653 9.877670 11.715105 7.006949 7.970206 23 C 6.755329 10.156838 11.316819 6.807271 8.011799 24 C 6.293538 9.271093 10.029344 5.656162 7.156329 25 C 4.977572 7.949324 9.075314 4.518670 6.132627 26 C 5.240889 2.369222 3.620487 2.355820 2.961570 27 C 6.417435 3.620973 2.346366 2.650668 3.586555 28 C 7.575782 4.072179 1.343947 4.036336 4.584159 29 C 7.801996 3.615414 2.349650 4.947077 5.053620 30 C 6.869150 2.344334 3.607736 4.795158 4.628926 31 C 5.549276 1.353449 4.062862 3.679165 3.618183 32 H 8.066236 6.860421 6.598636 4.739456 3.123442 33 H 6.731435 3.329354 4.888975 4.256071 2.134223 34 H 4.164953 4.768175 5.749197 0.974528 3.209965 35 H 2.834520 2.249451 6.202285 3.358483 4.122527 36 H 2.452788 7.156283 10.634272 6.078241 6.865012 37 H 4.417689 8.637362 11.406970 6.613927 7.305829 38 H 6.771035 10.732352 12.757196 8.027443 8.819010 39 H 7.120634 9.728976 9.893063 5.845973 7.486385 40 H 4.918573 7.346039 8.077794 3.670188 5.633847 41 H 6.582426 4.511668 2.585862 2.263387 3.717824 42 H 8.834455 4.505964 2.589252 5.990066 6.015979 43 H 7.292120 2.556656 4.508675 5.761253 5.358830 44 H 4.094477 2.295685 6.139028 3.359589 2.079095 45 H 3.531354 3.836739 6.740425 2.705684 2.048228 46 H 4.207425 4.672382 5.544388 2.582670 5.136410 47 H 3.481122 4.401136 6.593586 3.918721 5.940849 48 H 4.619306 3.528038 4.881540 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442479 0.000000 9 N 9.225307 11.340926 7.628539 0.000000 10 C 1.319571 1.359510 5.769017 10.034263 0.000000 11 C 2.201634 1.320710 5.661405 11.375704 2.088905 12 C 2.435627 3.602626 3.348296 10.005549 3.475080 13 C 3.281257 4.363712 2.969709 10.016204 4.256173 14 C 4.615487 5.856804 2.477408 10.048805 5.712248 15 C 5.708840 6.853220 3.164374 10.350667 6.722714 16 C 4.748347 6.427495 1.301726 8.885641 6.007471 17 C 6.098375 8.074286 2.308077 7.753211 7.415458 18 C 5.303468 7.402552 1.381215 6.860018 6.611377 19 C 8.298983 10.466031 6.487998 1.157935 9.189727 20 C 5.692432 7.917677 2.466478 5.385868 6.926884 21 C 6.610005 8.854419 3.731793 4.830899 7.808909 22 C 7.331592 9.585829 4.877074 3.508269 8.429488 23 C 7.242161 9.464703 5.082445 2.596090 8.247733 24 C 6.414567 8.593433 4.250725 3.508515 7.415207 25 C 5.583767 7.777399 2.869307 4.832063 6.710135 26 C 3.967591 4.256075 4.434070 11.371719 4.565324 27 C 4.310276 4.309768 5.216404 11.584443 4.639182 28 C 5.374066 4.838998 6.564866 12.913083 5.452579 29 C 6.066470 5.297371 7.223491 13.976972 6.131349 30 C 5.828443 5.249864 6.683813 13.809032 6.074947 31 C 4.846294 4.746973 5.348139 12.568731 5.339816 32 H 2.099642 2.152052 6.401881 9.771613 1.080743 33 H 3.229944 2.150831 6.134021 12.303685 3.150048 34 H 3.215917 4.977419 1.977851 8.181074 4.339045 35 H 5.108565 6.101120 3.321217 10.943590 6.142780 36 H 6.974734 8.973165 3.350915 7.706358 8.280830 37 H 6.980380 9.174032 4.069001 5.637113 8.203861 38 H 8.165857 10.403354 5.836393 3.487675 9.236053 39 H 6.666042 8.739838 4.893265 3.488172 7.545953 40 H 5.160533 7.247158 2.520735 5.647836 6.257393 41 H 4.110046 4.392318 4.984846 10.808157 4.448947 42 H 7.002944 6.004033 8.298575 14.987221 6.939120 43 H 6.625233 5.927512 7.431458 14.701556 6.848197 44 H 3.264339 3.970950 4.034993 10.905909 4.128839 45 H 2.521805 4.196690 2.733849 9.136861 3.756414 46 H 5.583600 6.871992 2.968310 9.612874 6.585092 47 H 6.623978 7.853686 3.464490 10.531325 7.699993 48 H 6.029573 6.830815 4.169379 11.308688 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216329 4.762558 4.810559 3.914175 4.677908 18 C 6.681229 4.355771 4.268530 3.669722 4.344234 19 C 10.415485 8.933354 8.936728 8.922448 9.254771 20 C 7.408743 5.334214 5.287056 4.936520 5.475381 21 C 8.397892 6.367198 6.524128 6.143333 6.765164 22 C 9.284913 7.447079 7.593972 7.342798 7.879501 23 C 9.286133 7.636795 7.628240 7.536890 7.918280 24 C 8.403492 6.804581 6.607662 6.599923 6.859346 25 C 7.418941 5.607439 5.350686 5.237017 5.548708 26 C 3.205139 2.506589 1.523980 2.531173 3.006434 27 C 3.593368 3.568862 2.536984 3.623738 3.675332 28 C 4.221538 4.698874 3.806982 4.768853 4.683666 29 C 4.521234 5.054501 4.348131 5.121318 5.137273 30 C 4.213673 4.367948 3.843130 4.414486 4.679720 31 C 3.557996 3.090514 2.553822 3.112267 3.643416 32 H 3.132516 4.460998 5.181549 6.618921 7.568537 33 H 1.081515 2.856767 3.538032 4.810385 5.840130 34 H 4.350114 2.645668 1.931016 2.509190 3.071337 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138764 5.719092 5.868508 4.950108 5.679098 37 H 8.633200 6.514463 6.807183 6.304193 7.042456 38 H 10.123800 8.306777 8.554074 8.274226 8.860568 39 H 8.658497 7.269059 6.956812 7.080160 7.202011 40 H 6.865632 5.126987 4.638777 4.612709 4.771574 41 H 3.907217 3.820871 2.739721 3.875050 3.818978 42 H 5.344873 6.099527 5.431069 6.173097 6.106333 43 H 4.866551 5.044452 4.688200 5.085143 5.396910 44 H 2.735794 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001796 4.198311 2.769945 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758707 10.319306 6.777347 27 C 4.886683 7.252464 6.585221 10.595944 7.417490 28 C 6.136733 8.537699 7.935275 11.943183 8.798841 29 C 6.574812 8.974354 8.560526 12.967551 9.573612 30 C 5.854531 8.179452 7.946960 12.750070 9.092422 31 C 4.506645 6.814089 6.585689 11.490378 7.752083 32 H 6.803343 8.041408 7.146006 9.020362 7.254912 33 H 5.688018 7.593441 7.199363 11.312020 8.078407 34 H 2.488811 4.244435 3.228606 7.126986 3.829413 35 H 2.120834 4.259163 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818124 2.734850 2.724670 4.588557 2.160833 38 H 6.861860 5.068372 4.649395 2.673600 3.405609 39 H 6.185301 5.879641 4.636446 2.673582 3.405819 40 H 3.776325 4.027459 2.685803 4.597540 2.150717 41 H 4.924846 7.180329 6.336995 9.863347 6.983872 42 H 7.639943 10.041096 9.638631 13.992607 10.647015 43 H 6.488370 8.720216 8.631104 13.624531 9.850646 44 H 3.342810 5.069552 4.941396 9.816869 6.063090 45 H 2.571804 3.923441 3.505989 8.053145 4.429675 46 H 2.756896 4.791139 4.174001 8.553703 5.068465 47 H 2.695053 4.494727 4.395788 9.426824 5.581145 48 H 3.437681 5.711744 5.399111 10.229152 6.520899 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086513 9.048284 7.955101 6.740173 27 C 8.738878 9.656880 9.422242 8.215524 7.123198 28 C 10.120790 11.042759 10.790437 9.565362 8.493527 29 C 10.854716 11.875763 11.752163 10.585379 9.433402 30 C 10.305484 11.423931 11.461633 10.390998 9.153361 31 C 8.942553 10.082160 10.175552 9.153889 7.886944 32 H 8.055108 8.510757 8.220203 7.432476 6.915419 33 H 9.090213 10.064952 10.129829 9.235367 8.168667 34 H 5.154727 6.041338 5.872639 4.756456 3.573445 35 H 6.798245 8.069777 8.394587 7.545731 6.169669 36 H 2.924833 4.245393 5.261212 5.280069 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129827 8.761524 7.499734 6.508668 42 H 11.934009 12.945453 12.795724 11.609563 10.477820 43 H 11.013549 12.184052 12.307447 11.285931 10.016273 44 H 7.009732 8.170519 8.489862 7.732967 6.498088 45 H 5.365030 6.456338 6.741788 6.029321 4.846840 46 H 6.425255 7.410915 7.280192 6.125137 4.893753 47 H 6.780484 7.934148 8.075841 7.110700 5.798450 48 H 7.825596 8.926427 8.915801 7.805235 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462898 6.244198 7.014381 7.069424 33 H 3.045273 3.540224 3.908245 3.884752 3.429490 34 H 3.199720 3.616827 5.002712 5.884062 5.638950 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287358 8.326457 9.605252 10.008536 9.167163 37 H 8.326594 9.166114 10.530100 11.147948 10.474995 38 H 10.060468 10.675849 12.061968 12.863587 12.365144 39 H 8.191643 8.269823 9.571509 10.685943 10.631854 40 H 5.930651 6.197867 7.548655 8.540457 8.353492 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969558 4.035293 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347400 3.694106 4.800147 5.516441 5.289834 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667837 3.178191 3.938666 4.280926 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375644 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967826 4.926356 0.000000 35 H 2.796750 7.125200 4.719859 3.514823 0.000000 36 H 7.805885 8.862612 8.517781 5.285141 5.201969 37 H 9.093481 8.520073 9.255189 5.683769 6.805544 38 H 11.009756 9.279362 10.905214 7.065393 8.938873 39 H 9.467428 7.467816 9.521385 5.037083 8.088457 40 H 7.143374 6.521162 7.581822 2.782676 5.628294 41 H 3.371846 5.124633 4.129521 3.185817 4.516369 42 H 3.388286 7.772683 4.646767 6.937084 6.028554 43 H 2.134558 7.862618 3.941953 6.556738 4.534210 44 H 2.799891 5.165123 2.693946 3.631328 2.579787 45 H 4.099204 4.604731 3.798468 2.526327 3.094643 46 H 4.288396 7.320205 6.177630 2.623579 3.062939 47 H 4.441999 8.546111 6.759278 3.893378 2.514761 48 H 3.111583 7.776574 5.647246 3.725138 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304611 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479162 0.000000 41 H 8.257102 8.866402 10.171776 7.449313 5.535817 42 H 11.070748 12.231032 13.937622 11.671113 9.565546 43 H 9.656045 11.097364 13.092055 11.581034 9.260699 44 H 5.955547 7.009248 8.973137 8.261359 6.070385 45 H 4.829134 5.474912 7.277793 6.601040 4.538378 46 H 5.804347 6.860892 8.438113 6.353268 4.009161 47 H 5.388514 6.968765 8.867409 7.527470 5.133027 48 H 6.710709 8.105401 9.918123 8.070722 5.680602 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966878 4.506963 0.000000 45 H 4.552395 7.169271 6.066824 1.778052 0.000000 46 H 3.522593 6.479428 6.126630 4.755405 4.377774 47 H 4.895918 6.910540 6.020039 4.915170 4.848636 48 H 3.518307 5.183453 4.621831 4.442187 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904444097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000026 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 456. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000002898 -0.000001266 2 9 -0.000001013 -0.000001319 -0.000000255 3 9 0.000001028 0.000002854 0.000000892 4 8 0.000000403 0.000000866 0.000000168 5 7 -0.000001956 0.000000684 0.000000894 6 7 -0.000002192 0.000001450 0.000001071 7 7 -0.000002750 0.000002150 0.000001717 8 7 0.000000543 -0.000000875 -0.000000375 9 7 0.000001343 0.000001223 0.000000199 10 6 -0.000002563 0.000002264 0.000001621 11 6 -0.000002628 0.000001116 0.000001251 12 6 -0.000001437 -0.000000221 0.000000265 13 6 -0.000000042 0.000000028 -0.000000046 14 6 0.000000517 -0.000001169 -0.000000628 15 6 0.000001885 -0.000000841 -0.000000858 16 6 0.000000425 -0.000001505 -0.000000797 17 6 0.000000280 -0.000002681 -0.000001171 18 6 0.000000530 -0.000001514 -0.000000707 19 6 0.000000963 0.000000886 -0.000000146 20 6 0.000000620 -0.000000909 -0.000000626 21 6 0.000000290 -0.000001386 -0.000000696 22 6 0.000000549 -0.000000932 -0.000000489 23 6 0.000000973 0.000000205 -0.000000109 24 6 0.000001354 0.000000710 0.000000045 25 6 0.000001086 0.000000152 -0.000000201 26 6 -0.000000056 0.000000339 0.000000263 27 6 0.000000459 0.000001484 0.000000483 28 6 0.000000498 0.000001846 0.000000600 29 6 0.000000085 0.000001137 0.000000468 30 6 -0.000000447 0.000000098 0.000000120 31 6 -0.000000402 -0.000000308 0.000000075 32 1 -0.000002801 0.000002923 0.000001968 33 1 -0.000002589 0.000000798 0.000001019 34 1 0.000000490 0.000000545 0.000000095 35 1 0.000000107 -0.000001716 -0.000000746 36 1 0.000000005 -0.000003270 -0.000001351 37 1 -0.000000283 -0.000002207 -0.000000835 38 1 0.000000065 -0.000001221 -0.000000574 39 1 0.000001790 0.000001551 0.000000130 40 1 0.000001514 0.000000544 -0.000000191 41 1 0.000000866 0.000002004 0.000000580 42 1 0.000000105 0.000001478 0.000000582 43 1 -0.000000814 -0.000000473 0.000000023 44 1 -0.000001799 -0.000000878 0.000000148 45 1 -0.000001462 -0.000000572 0.000000162 46 1 0.000002240 -0.000000196 -0.000000717 47 1 0.000002256 -0.000001638 -0.000001283 48 1 0.000001923 -0.000000607 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 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= -1.82D-12 DEPred=-1.54D-11 R= 1.18D-01 Trust test= 1.18D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.78628175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.903673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947822 6.665227 2 9 0 -2.011088 10.803287 2.889614 3 9 0 2.350939 9.528691 -0.056985 4 8 0 1.107016 8.410709 4.442777 5 7 0 1.133982 11.171130 5.057328 6 7 0 2.182973 10.901977 5.860205 7 7 0 2.700883 12.556639 4.412182 8 7 0 -0.483137 7.355951 6.490738 9 7 0 3.712762 4.224471 12.038968 10 6 0 3.095331 11.756944 5.438421 11 6 0 1.461333 12.153714 4.199007 12 6 0 -0.086789 10.393099 5.138056 13 6 0 -0.044954 9.172885 4.182942 14 6 0 -1.330282 8.308140 4.366301 15 6 0 -1.303724 7.079560 3.447140 16 6 0 -1.463340 7.861020 5.798930 17 6 0 -2.194667 7.256135 8.036027 18 6 0 -0.876018 7.013157 7.769757 19 6 0 2.938086 4.697825 11.320200 20 6 0 0.107446 6.424292 8.696806 21 6 0 -0.142994 6.371746 10.074295 22 6 0 0.779608 5.803439 10.938321 23 6 0 1.975743 5.285389 10.427478 24 6 0 2.242357 5.339947 9.055129 25 6 0 1.310113 5.907346 8.199171 26 6 0 0.061344 9.664373 2.744313 27 6 0 1.175574 9.352832 1.966138 28 6 0 1.266268 9.841968 0.672082 29 6 0 0.287218 10.640518 0.103486 30 6 0 -0.829292 10.957350 0.870821 31 6 0 -0.919825 10.467438 2.162857 32 1 0 4.075941 11.809887 5.889648 33 1 0 0.773206 12.537892 3.458357 34 1 0 0.973108 7.974699 5.303980 35 1 0 -2.195471 8.928502 4.118929 36 1 0 -2.751167 7.051721 8.938616 37 1 0 -1.057071 6.792261 10.479416 38 1 0 0.584399 5.765897 12.003951 39 1 0 3.171302 4.937169 8.667585 40 1 0 1.505723 5.947076 7.133903 41 1 0 1.965756 8.735914 2.374028 42 1 0 0.400661 11.001993 -0.911398 43 1 0 -1.628459 11.578196 0.483455 44 1 0 -0.935178 11.038186 4.903914 45 1 0 -0.171158 10.053149 6.171764 46 1 0 -0.415876 6.478995 3.655729 47 1 0 -2.191662 6.465492 3.611386 48 1 0 -1.283261 7.386186 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828573 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226029 4.800530 0.000000 5 N 5.455316 3.837416 5.507702 2.828130 0.000000 6 N 5.988016 5.140458 6.076780 3.061568 1.348124 7 N 7.641806 5.253106 5.409656 4.441855 2.188842 8 N 2.555500 5.214102 7.458247 2.799150 4.384669 9 N 9.343794 12.639382 13.277853 9.056303 10.180838 10 C 7.260722 5.786311 5.976514 4.017709 2.082139 11 C 6.583818 3.949161 5.078938 3.767632 1.345119 12 C 4.072387 2.987754 5.803289 2.416289 1.449872 13 C 4.022142 2.862969 4.883019 1.405511 2.479400 14 C 2.842662 2.978231 5.882736 2.440653 3.840159 15 C 3.723335 3.831103 5.624384 2.928296 5.027530 16 C 1.734084 4.173857 7.184816 2.957708 4.272339 17 C 1.716941 6.253124 9.556353 5.014538 5.939674 18 C 2.539520 6.282458 8.831707 4.117569 5.355942 19 C 8.188669 11.525874 12.374261 8.027283 9.185969 20 C 3.984497 7.575439 9.555073 4.800183 6.068941 21 C 4.696627 8.645692 10.900864 6.118324 7.059371 22 C 6.071653 9.877660 11.715090 7.006935 7.970180 23 C 6.755328 10.156841 11.316817 6.807272 8.011805 24 C 6.293535 9.271109 10.029356 5.656180 7.156368 25 C 4.977569 7.949341 9.075328 4.518692 6.132669 26 C 5.240887 2.369222 3.620487 2.355819 2.961572 27 C 6.417433 3.620973 2.346366 2.650667 3.586557 28 C 7.575780 4.072179 1.343947 4.036336 4.584163 29 C 7.801994 3.615414 2.349650 4.947076 5.053623 30 C 6.869148 2.344334 3.607736 4.795158 4.628929 31 C 5.549274 1.353449 4.062862 3.679165 3.618185 32 H 8.066228 6.860421 6.598631 4.739447 3.123443 33 H 6.731429 3.329356 4.888983 4.256072 2.134223 34 H 4.164952 4.768176 5.749195 0.974528 3.209967 35 H 2.834520 2.249451 6.202284 3.358483 4.122526 36 H 2.452789 7.156284 10.634270 6.078239 6.865006 37 H 4.417691 8.637336 11.406942 6.613898 7.305768 38 H 6.771037 10.732334 12.757172 8.027422 8.818966 39 H 7.120630 9.729001 9.893088 5.846004 7.486448 40 H 4.918567 7.346070 8.077823 3.670234 5.633923 41 H 6.582425 4.511668 2.585862 2.263386 3.717825 42 H 8.834453 4.505964 2.589252 5.990065 6.015983 43 H 7.292118 2.556656 4.508675 5.761253 5.358833 44 H 4.094474 2.295684 6.139028 3.359589 2.079094 45 H 3.531345 3.836738 6.740426 2.705685 2.048229 46 H 4.207431 4.672380 5.544380 2.582667 5.136406 47 H 3.481127 4.401139 6.593584 3.918719 5.940848 48 H 4.619308 3.528038 4.881540 3.307603 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481073 6.442479 0.000000 9 N 9.225315 11.340934 7.628538 0.000000 10 C 1.319571 1.359510 5.769016 10.034271 0.000000 11 C 2.201634 1.320710 5.661406 11.375712 2.088905 12 C 2.435627 3.602625 3.348300 10.005556 3.475080 13 C 3.281255 4.363710 2.969709 10.016206 4.256170 14 C 4.615484 5.856802 2.477408 10.048804 5.712244 15 C 5.708836 6.853217 3.164370 10.350660 6.722709 16 C 4.748344 6.427492 1.301726 8.885640 6.007468 17 C 6.098368 8.074280 2.308077 7.753209 7.415451 18 C 5.303465 7.402549 1.381215 6.860017 6.611374 19 C 8.298990 10.466037 6.487997 1.157935 9.189734 20 C 5.692432 7.917677 2.466478 5.385867 6.926883 21 C 6.609967 8.854381 3.731788 4.830899 7.808869 22 C 7.331561 9.585797 4.877071 3.508269 8.429454 23 C 7.242167 9.464707 5.082444 2.596090 8.247738 24 C 6.414611 8.593477 4.250728 3.508514 7.415254 25 C 5.583815 7.777444 2.869312 4.832062 6.710182 26 C 3.967589 4.256073 4.434069 11.371720 4.565320 27 C 4.310274 4.309766 5.216403 11.584443 4.639178 28 C 5.374066 4.838998 6.564865 12.913083 5.452576 29 C 6.066470 5.297373 7.223490 13.976972 6.131349 30 C 5.828444 5.249867 6.683813 13.809034 6.074948 31 C 4.846294 4.746973 5.348139 12.568733 5.339815 32 H 2.099642 2.152052 6.401879 9.771621 1.080743 33 H 3.229944 2.150831 6.134023 12.303692 3.150048 34 H 3.215916 4.977417 1.977851 8.181074 4.339042 35 H 5.108563 6.101119 3.321217 10.943589 6.142779 36 H 6.974728 8.973159 3.350915 7.706355 8.280824 37 H 6.980312 9.173963 4.068993 5.637114 8.203789 38 H 8.165805 10.403299 5.836388 3.487675 9.235995 39 H 6.666116 8.739913 4.893270 3.488171 7.546032 40 H 5.160621 7.247240 2.520745 5.647836 6.257482 41 H 4.110042 4.392314 4.984844 10.808155 4.448940 42 H 7.002945 6.004036 8.298574 14.987221 6.939121 43 H 6.625234 5.927516 7.431458 14.701558 6.848199 44 H 3.264340 3.970949 4.034998 10.905918 4.128839 45 H 2.521808 4.196691 2.733853 9.136870 3.756417 46 H 5.583592 6.871984 2.968308 9.612868 6.585083 47 H 6.623973 7.853683 3.464483 10.531312 7.699988 48 H 6.029572 6.830814 4.169377 11.308683 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827340 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956869 2.518774 1.506667 2.483359 17 C 7.216324 4.762555 4.810557 3.914175 4.677909 18 C 6.681227 4.355772 4.268529 3.669721 4.344233 19 C 10.415492 8.933360 8.936730 8.922446 9.254765 20 C 7.408744 5.334216 5.287056 4.936519 5.475378 21 C 8.397859 6.367174 6.524112 6.143328 6.765167 22 C 9.284886 7.447060 7.593959 7.342793 7.879502 23 C 9.286138 7.636801 7.628242 7.536889 7.918274 24 C 8.403532 6.804611 6.607678 6.599926 6.859336 25 C 7.418983 5.607473 5.350706 5.237022 5.548696 26 C 3.205140 2.506589 1.523980 2.531173 3.006433 27 C 3.593370 3.568862 2.536984 3.623738 3.675330 28 C 4.221542 4.698875 3.806982 4.768852 4.683664 29 C 4.521239 5.054502 4.348131 5.121317 5.137270 30 C 4.213677 4.367949 3.843130 4.414485 4.679718 31 C 3.557998 3.090515 2.553822 3.112267 3.643416 32 H 3.132516 4.460998 5.181545 6.618917 7.568530 33 H 1.081515 2.856766 3.538034 4.810387 5.840133 34 H 4.350114 2.645671 1.931017 2.509189 3.071334 35 H 4.876538 2.762282 2.165304 1.092975 2.159884 36 H 8.138759 5.719089 5.868506 4.950108 5.679100 37 H 8.633138 6.514416 6.807153 6.304182 7.042462 38 H 10.123753 8.306745 8.554054 8.274219 8.860571 39 H 8.658563 7.269107 6.956840 7.080166 7.201996 40 H 6.865707 5.127048 4.638816 4.612718 4.771555 41 H 3.907218 3.820871 2.739721 3.875049 3.818976 42 H 5.344878 6.099528 5.431069 6.173096 6.106330 43 H 4.866555 5.044453 4.688200 5.085142 5.396908 44 H 2.735793 1.091203 2.188984 2.810389 4.234234 45 H 3.311974 1.091438 2.178579 2.765559 4.189094 46 H 6.001792 4.198310 2.769942 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239774 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715930 3.024243 2.501925 3.721202 1.401056 22 C 5.973090 4.402267 3.774164 2.455044 2.421084 23 C 6.315427 5.195691 4.263942 1.438155 2.789778 24 C 5.539931 4.939386 3.765113 2.454975 2.421166 25 C 4.155724 3.758901 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758705 10.319307 6.777347 27 C 4.886682 7.252462 6.585219 10.595943 7.417489 28 C 6.136732 8.537698 7.935273 11.943182 8.798839 29 C 6.574811 8.974353 8.560525 12.967551 9.573611 30 C 5.854531 8.179451 7.946959 12.750071 9.092422 31 C 4.506644 6.814089 6.585689 11.490380 7.752084 32 H 6.803339 8.041401 7.146002 9.020368 7.254911 33 H 5.688018 7.593437 7.199362 11.312026 8.078409 34 H 2.488811 4.244434 3.228605 7.126987 3.829413 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209955 6.601543 2.936632 37 H 4.818117 2.734859 2.724670 4.588557 2.160833 38 H 6.861855 5.068376 4.649395 2.673600 3.405609 39 H 6.185305 5.879634 4.636445 2.673582 3.405819 40 H 3.776330 4.027450 2.685802 4.597540 2.150716 41 H 4.924844 7.180327 6.336992 9.863346 6.983870 42 H 7.639942 10.041095 9.638629 13.992607 10.647014 43 H 6.488370 8.720215 8.631104 13.624533 9.850647 44 H 3.342812 5.069551 4.941398 9.816877 6.063095 45 H 2.571802 3.923435 3.505989 8.053154 4.429679 46 H 2.756897 4.791143 4.174002 8.553698 5.068463 47 H 2.695051 4.494727 4.395783 9.426812 5.581137 48 H 3.437681 5.711745 5.399110 10.229148 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038146 9.086501 9.048285 7.955117 6.740190 27 C 8.738862 9.656866 9.422242 8.215538 7.123214 28 C 10.120774 11.042745 10.790436 9.565376 8.493542 29 C 10.854701 11.875750 11.752163 10.585393 9.433417 30 C 10.305470 11.423919 11.461634 10.391013 9.153377 31 C 8.942539 10.082149 10.175554 9.153905 7.886961 32 H 8.055065 8.510719 8.220207 7.432525 6.915468 33 H 9.090183 10.064928 10.129834 9.235403 8.168705 34 H 5.154712 6.041326 5.872640 4.756473 3.573466 35 H 6.798239 8.069772 8.394587 7.545735 6.169675 36 H 2.924842 4.245398 5.261209 5.280060 4.283733 37 H 1.084662 2.135826 3.386934 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326478 9.129813 8.761523 7.499748 6.508684 42 H 11.933994 12.945439 12.795724 11.609577 10.477834 43 H 11.013535 12.184041 12.307449 11.285946 10.016289 44 H 7.009712 8.170504 8.489870 7.732997 6.498121 45 H 5.365004 6.456319 6.741796 6.029355 4.846878 46 H 6.425260 7.410918 7.280187 6.125125 4.893740 47 H 6.780489 7.934150 8.075829 7.110676 5.798425 48 H 7.825597 8.926427 8.915798 7.805228 6.523414 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462891 6.244194 7.014379 7.069424 33 H 3.045277 3.540229 3.908253 3.884761 3.429498 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743044 4.022251 4.969789 5.021805 4.066064 36 H 7.287357 8.326456 9.605251 10.008535 9.167162 37 H 8.326566 9.166086 10.530072 11.147920 10.474968 38 H 10.060447 10.675827 12.061946 12.863565 12.365124 39 H 8.191670 8.269849 9.571535 10.685969 10.631880 40 H 5.930686 6.197900 7.548686 8.540487 8.353522 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990767 4.917896 4.969558 4.035293 45 H 3.457257 4.471177 5.688347 6.113846 5.417630 46 H 3.347395 3.694099 4.800140 5.516434 5.289828 47 H 4.007579 4.730946 5.656622 5.990080 5.435396 48 H 2.667839 3.178192 3.938666 4.280924 3.910822 31 32 33 34 35 31 C 0.000000 32 H 6.375643 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434365 4.967821 4.926359 0.000000 35 H 2.796750 7.125197 4.719861 3.514823 0.000000 36 H 7.805885 8.862605 8.517777 5.285140 5.201970 37 H 9.093454 8.519998 9.255132 5.683742 6.805533 38 H 11.009736 9.279299 10.905170 7.065374 8.938866 39 H 9.467454 7.467902 9.521445 5.037111 8.088465 40 H 7.143406 6.521253 7.581891 2.782724 5.628304 41 H 3.371846 5.124625 4.129526 3.185815 4.516368 42 H 3.388286 7.772683 4.646776 6.937083 6.028553 43 H 2.134558 7.862619 3.941960 6.556737 4.534209 44 H 2.799890 5.165124 2.693943 3.631331 2.579788 45 H 4.099204 4.604734 3.798467 2.526331 3.094641 46 H 4.288392 7.320193 6.177629 2.623574 3.062939 47 H 4.442001 8.546104 6.759282 3.893373 2.514763 48 H 3.111583 7.776570 5.647250 3.725138 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304636 0.000000 38 H 4.709100 2.464153 0.000000 39 H 6.294476 4.960165 4.302347 0.000000 40 H 4.753772 4.298221 4.959741 2.479162 0.000000 41 H 8.257100 8.866374 10.171753 7.449340 5.535852 42 H 11.070747 12.231004 13.937600 11.671138 9.565574 43 H 9.656045 11.097338 13.092036 11.581060 9.260728 44 H 5.955547 7.009205 8.973108 8.261405 6.070441 45 H 4.829129 5.474860 7.277760 6.601092 4.538444 46 H 5.804352 6.860902 8.438120 6.353250 4.009137 47 H 5.388515 6.968781 8.867417 7.527437 5.132986 48 H 6.710711 8.105404 9.918126 8.070713 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966878 4.506963 0.000000 45 H 4.552396 7.169272 6.066825 1.778052 0.000000 46 H 3.522586 6.479420 6.126625 4.755404 4.377773 47 H 4.895916 6.910539 6.020041 4.915172 4.848634 48 H 3.518309 5.183451 4.621829 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904430367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000002944 -0.000001187 2 9 -0.000000844 -0.000001382 -0.000000306 3 9 0.000001129 0.000002842 0.000000812 4 8 0.000000529 0.000000746 0.000000231 5 7 -0.000001450 0.000000895 0.000000728 6 7 -0.000002100 0.000001226 0.000001198 7 7 -0.000002961 0.000002231 0.000001574 8 7 0.000000616 -0.000000940 -0.000000575 9 7 0.000001270 0.000001263 0.000000168 10 6 -0.000002815 0.000002180 0.000001735 11 6 -0.000002550 0.000001283 0.000001154 12 6 -0.000001733 -0.000000384 0.000000399 13 6 -0.000000105 0.000000140 -0.000000071 14 6 0.000000405 -0.000001240 -0.000000637 15 6 0.000001876 -0.000000802 -0.000000855 16 6 0.000000441 -0.000001467 -0.000000773 17 6 0.000000057 -0.000002551 -0.000001118 18 6 0.000000403 -0.000001497 -0.000000715 19 6 0.000001213 0.000000741 0.000000041 20 6 0.000000674 -0.000000913 -0.000000549 21 6 0.000000104 -0.000001414 -0.000000558 22 6 0.000000323 -0.000000864 -0.000000419 23 6 0.000000981 0.000000217 -0.000000274 24 6 0.000001489 0.000000686 0.000000006 25 6 0.000001202 0.000000236 -0.000000331 26 6 -0.000000104 0.000000456 0.000000129 27 6 0.000000548 0.000001483 0.000000352 28 6 0.000000462 0.000001762 0.000000839 29 6 0.000000023 0.000001199 0.000000398 30 6 -0.000000427 0.000000095 0.000000168 31 6 -0.000000607 -0.000000278 0.000000157 32 1 -0.000002781 0.000002936 0.000001960 33 1 -0.000002520 0.000000738 0.000001071 34 1 0.000000486 0.000000578 0.000000148 35 1 0.000000128 -0.000001733 -0.000000754 36 1 0.000000060 -0.000003252 -0.000001378 37 1 -0.000000239 -0.000002302 -0.000000873 38 1 0.000000037 -0.000001299 -0.000000517 39 1 0.000001832 0.000001603 0.000000126 40 1 0.000001533 0.000000593 -0.000000181 41 1 0.000000844 0.000002007 0.000000567 42 1 0.000000104 0.000001489 0.000000561 43 1 -0.000000798 -0.000000467 0.000000024 44 1 -0.000001843 -0.000000916 0.000000163 45 1 -0.000001418 -0.000000525 0.000000167 46 1 0.000002231 -0.000000225 -0.000000711 47 1 0.000002263 -0.000001613 -0.000001313 48 1 0.000001922 -0.000000616 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001243 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 0.000000057 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.46D-11 DEPred=-1.90D-11 R=-7.64D-01 Trust test=-7.64D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.62192889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 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D103 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000027 0.000004 NO Predicted change in Energy=-2.089876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947824 6.665230 2 9 0 -2.011086 10.803292 2.889620 3 9 0 2.350928 9.528684 -0.056994 4 8 0 1.107013 8.410700 4.442771 5 7 0 1.133996 11.171120 5.057320 6 7 0 2.182985 10.901968 5.860201 7 7 0 2.700900 12.556626 4.412175 8 7 0 -0.483138 7.355955 6.490741 9 7 0 3.712763 4.224482 12.038974 10 6 0 3.095344 11.756934 5.438418 11 6 0 1.461350 12.153702 4.198998 12 6 0 -0.086779 10.393096 5.138054 13 6 0 -0.044954 9.172882 4.182939 14 6 0 -1.330285 8.308143 4.366303 15 6 0 -1.303738 7.079563 3.447142 16 6 0 -1.463342 7.861024 5.798932 17 6 0 -2.194670 7.256137 8.036029 18 6 0 -0.876020 7.013160 7.769760 19 6 0 2.938088 4.697833 11.320205 20 6 0 0.107445 6.424296 8.696809 21 6 0 -0.143018 6.371703 10.074293 22 6 0 0.779585 5.803397 10.938319 23 6 0 1.975744 5.285396 10.427482 24 6 0 2.242381 5.340001 9.055140 25 6 0 1.310136 5.907397 8.199182 26 6 0 0.061341 9.664370 2.744310 27 6 0 1.175568 9.352826 1.966131 28 6 0 1.266260 9.841964 0.672077 29 6 0 0.287212 10.640519 0.103484 30 6 0 -0.829295 10.957353 0.870823 31 6 0 -0.919827 10.467439 2.162859 32 1 0 4.075953 11.809877 5.889647 33 1 0 0.773226 12.537877 3.458344 34 1 0 0.973107 7.974696 5.303977 35 1 0 -2.195472 8.928509 4.118934 36 1 0 -2.751170 7.051725 8.938618 37 1 0 -1.057115 6.792177 10.479410 38 1 0 0.584357 5.765818 12.003944 39 1 0 3.171344 4.937261 8.667601 40 1 0 1.505765 5.947164 7.133918 41 1 0 1.965749 8.735904 2.374018 42 1 0 0.400653 11.001995 -0.911399 43 1 0 -1.628460 11.578204 0.483460 44 1 0 -0.935166 11.038187 4.903917 45 1 0 -0.171144 10.053146 6.171763 46 1 0 -0.415895 6.478990 3.655729 47 1 0 -2.191681 6.465503 3.611387 48 1 0 -1.283273 7.386189 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660339 4.226028 4.800531 0.000000 5 N 5.455324 3.837416 5.507697 2.828130 0.000000 6 N 5.988023 5.140459 6.076785 3.061574 1.348124 7 N 7.641814 5.253110 5.409657 4.441860 2.188842 8 N 2.555499 5.214099 7.458251 2.799151 4.384667 9 N 9.343796 12.639378 13.277862 9.056305 10.180831 10 C 7.260729 5.786314 5.976521 4.017717 2.082138 11 C 6.583827 3.949163 5.078930 3.767631 1.345119 12 C 4.072394 2.987754 5.803287 2.416289 1.449873 13 C 4.022145 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840160 15 C 3.723331 3.831100 5.624389 2.928297 5.027530 16 C 1.734084 4.173855 7.184819 2.957708 4.272340 17 C 1.716941 6.253122 9.556356 5.014541 5.939681 18 C 2.539520 6.282456 8.831712 4.117571 5.355943 19 C 8.188670 11.525871 12.374269 8.027285 9.185962 20 C 3.984498 7.575436 9.555078 4.800185 6.068940 21 C 4.696626 8.645704 10.900884 6.118343 7.059404 22 C 6.071653 9.877669 11.715109 7.006952 7.970207 23 C 6.755329 10.156838 11.316824 6.807274 8.011799 24 C 6.293539 9.271093 10.029349 5.656165 7.156328 25 C 4.977572 7.949324 9.075318 4.518673 6.132625 26 C 5.240888 2.369221 3.620487 2.355820 2.961570 27 C 6.417435 3.620973 2.346366 2.650669 3.586554 28 C 7.575782 4.072179 1.343947 4.036337 4.584158 29 C 7.801995 3.615414 2.349650 4.947078 5.053620 30 C 6.869149 2.344334 3.607736 4.795158 4.628927 31 C 5.549274 1.353449 4.062862 3.679165 3.618185 32 H 8.066235 6.860424 6.598643 4.739458 3.123442 33 H 6.731437 3.329358 4.888966 4.256067 2.134223 34 H 4.164954 4.768174 5.749198 0.974528 3.209962 35 H 2.834519 2.249449 6.202285 3.358483 4.122527 36 H 2.452788 7.156282 10.634274 6.078242 6.865013 37 H 4.417688 8.637362 11.406973 6.613930 7.305831 38 H 6.771035 10.732352 12.757200 8.027447 8.819012 39 H 7.120634 9.728976 9.893069 5.845975 7.486382 40 H 4.918573 7.346039 8.077798 3.670189 5.633843 41 H 6.582427 4.511668 2.585862 2.263388 3.717822 42 H 8.834454 4.505964 2.589252 5.990066 6.015979 43 H 7.292118 2.556657 4.508675 5.761253 5.358832 44 H 4.094480 2.295685 6.139027 3.359589 2.079095 45 H 3.531355 3.836739 6.740424 2.705684 2.048228 46 H 4.207424 4.672381 5.544390 2.582670 5.136409 47 H 3.481120 4.401134 6.593588 3.918721 5.940849 48 H 4.619305 3.528036 4.881542 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481071 6.442477 0.000000 9 N 9.225306 11.340924 7.628540 0.000000 10 C 1.319571 1.359510 5.769015 10.034261 0.000000 11 C 2.201634 1.320710 5.661404 11.375703 2.088905 12 C 2.435626 3.602626 3.348296 10.005550 3.475080 13 C 3.281259 4.363713 2.969709 10.016206 4.256175 14 C 4.615488 5.856805 2.477409 10.048807 5.712249 15 C 5.708841 6.853221 3.164375 10.350669 6.722715 16 C 4.748346 6.427495 1.301726 8.885641 6.007470 17 C 6.098374 8.074286 2.308077 7.753211 7.415457 18 C 5.303466 7.402551 1.381215 6.860018 6.611375 19 C 8.298982 10.466029 6.487998 1.157935 9.189725 20 C 5.692430 7.917675 2.466479 5.385868 6.926881 21 C 6.610004 8.854418 3.731793 4.830898 7.808908 22 C 7.331591 9.585828 4.877075 3.508269 8.429487 23 C 7.242160 9.464701 5.082446 2.596090 8.247731 24 C 6.414564 8.593430 4.250726 3.508515 7.415204 25 C 5.583765 7.777396 2.869307 4.832063 6.710131 26 C 3.967593 4.256077 4.434070 11.371722 4.565327 27 C 4.310279 4.309769 5.216405 11.584448 4.639186 28 C 5.374070 4.839000 6.564867 12.913088 5.452583 29 C 6.066473 5.297374 7.223492 13.976976 6.131354 30 C 5.828446 5.249869 6.683814 13.809035 6.074952 31 C 4.846297 4.746977 5.348139 12.568734 5.339820 32 H 2.099642 2.152052 6.401879 9.771610 1.080743 33 H 3.229944 2.150831 6.134020 12.303684 3.150048 34 H 3.215915 4.977416 1.977852 8.181076 4.339042 35 H 5.108565 6.101122 3.321217 10.943590 6.142781 36 H 6.974734 8.973165 3.350915 7.706358 8.280829 37 H 6.980380 9.174033 4.069002 5.637112 8.203860 38 H 8.165857 10.403354 5.836394 3.487674 9.236052 39 H 6.666039 8.739834 4.893265 3.488173 7.545948 40 H 5.160530 7.247153 2.520735 5.647836 6.257389 41 H 4.110048 4.392317 4.984848 10.808163 4.448949 42 H 7.002948 6.004036 8.298576 14.987226 6.939125 43 H 6.625236 5.927518 7.431458 14.701558 6.848202 44 H 3.264338 3.970950 4.034993 10.905910 4.128838 45 H 2.521803 4.196689 2.733848 9.136862 3.756412 46 H 5.583601 6.871992 2.968312 9.612878 6.585094 47 H 6.623978 7.853687 3.464491 10.531328 7.699995 48 H 6.029575 6.830816 4.169380 11.308691 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827340 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956869 2.518775 1.506668 2.483359 17 C 7.216331 4.762559 4.810559 3.914175 4.677908 18 C 6.681229 4.355772 4.268531 3.669722 4.344235 19 C 10.415484 8.933355 8.936730 8.922449 9.254774 20 C 7.408742 5.334214 5.287057 4.936521 5.475383 21 C 8.397893 6.367199 6.524130 6.143334 6.765166 22 C 9.284914 7.447080 7.593974 7.342799 7.879503 23 C 9.286132 7.636796 7.628242 7.536891 7.918282 24 C 8.403490 6.804581 6.607663 6.599925 6.859350 25 C 7.418939 5.607439 5.350688 5.237019 5.548711 26 C 3.205139 2.506589 1.523980 2.531173 3.006434 27 C 3.593365 3.568861 2.536985 3.623739 3.675333 28 C 4.221536 4.698873 3.806982 4.768853 4.683667 29 C 4.521234 5.054500 4.348131 5.121318 5.137273 30 C 4.213674 4.367948 3.843129 4.414486 4.679719 31 C 3.557998 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181551 6.618922 7.568539 33 H 1.081515 2.856767 3.538029 4.810385 5.840128 34 H 4.350110 2.645666 1.931016 2.509191 3.071339 35 H 4.876539 2.762283 2.165304 1.092975 2.159884 36 H 8.138765 5.719094 5.868509 4.950108 5.679097 37 H 8.633203 6.514465 6.807185 6.304193 7.042457 38 H 10.123802 8.306779 8.554077 8.274227 8.860569 39 H 8.658494 7.269058 6.956813 7.080161 7.202014 40 H 6.865628 5.126986 4.638778 4.612711 4.771578 41 H 3.907213 3.820870 2.739721 3.875051 3.818980 42 H 5.344872 6.099526 5.431068 6.173097 6.106333 43 H 4.866554 5.044452 4.688199 5.085143 5.396909 44 H 2.735795 1.091203 2.188984 2.810389 4.234235 45 H 3.311974 1.091438 2.178579 2.765561 4.189096 46 H 6.001795 4.198312 2.769945 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402265 3.774165 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438154 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236301 5.758707 10.319308 6.777349 27 C 4.886684 7.252465 6.585223 10.595948 7.417493 28 C 6.136733 8.537700 7.935276 11.943187 8.798843 29 C 6.574813 8.974354 8.560527 12.967554 9.573614 30 C 5.854531 8.179451 7.946960 12.750072 9.092423 31 C 4.506644 6.814089 6.585689 11.490380 7.752084 32 H 6.803342 8.041406 7.146004 9.020358 7.254909 33 H 5.688018 7.593443 7.199363 11.312019 8.078407 34 H 2.488812 4.244437 3.228608 7.126989 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734849 2.724671 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685804 4.597539 2.150716 41 H 4.924847 7.180331 6.336997 9.863352 6.983876 42 H 7.639943 10.041096 9.638632 13.992611 10.647017 43 H 6.488370 8.720215 8.631104 13.624533 9.850647 44 H 3.342812 5.069554 4.941397 9.816870 6.063090 45 H 2.571804 3.923443 3.505990 8.053146 4.429676 46 H 2.756897 4.791140 4.174003 8.553707 5.068467 47 H 2.695053 4.494726 4.395789 9.426826 5.581147 48 H 3.437681 5.711743 5.399112 10.229155 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086516 9.048287 7.955104 6.740175 27 C 8.738881 9.656883 9.422246 8.215528 7.123201 28 C 10.120793 11.042762 10.790441 9.565367 8.493530 29 C 10.854718 11.875766 11.752166 10.585382 9.433405 30 C 10.305485 11.423932 11.461635 10.391000 9.153363 31 C 8.942554 10.082162 10.175554 9.153891 7.886945 32 H 8.055105 8.510754 8.220200 7.432471 6.915415 33 H 9.090214 10.064954 10.129828 9.235365 8.168664 34 H 5.154729 6.041341 5.872642 4.756458 3.573447 35 H 6.798245 8.069777 8.394588 7.545732 6.169670 36 H 2.924833 4.245393 5.261212 5.280069 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326499 9.129832 8.761529 7.499739 6.508672 42 H 11.934011 12.945456 12.795728 11.609567 10.477822 43 H 11.013549 12.184053 12.307449 11.285933 10.016274 44 H 7.009734 8.170521 8.489863 7.732967 6.498088 45 H 5.365031 6.456339 6.741789 6.029320 4.846839 46 H 6.425257 7.410918 7.280195 6.125142 4.893757 47 H 6.780485 7.934150 8.075843 7.110703 5.798453 48 H 7.825598 8.926428 8.915804 7.805238 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532942 5.462903 6.244205 7.014388 7.069430 33 H 3.045269 3.540216 3.908236 3.884747 3.429488 34 H 3.199721 3.616828 5.002712 5.884062 5.638950 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287358 8.326458 9.605253 10.008536 9.167162 37 H 8.326596 9.166117 10.530102 11.147949 10.474995 38 H 10.060471 10.675853 12.061972 12.863590 12.365146 39 H 8.191646 8.269826 9.571513 10.685947 10.631856 40 H 5.930653 6.197869 7.548658 8.540460 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990767 4.917895 4.969557 4.035293 45 H 3.457257 4.471176 5.688345 6.113845 5.417630 46 H 3.347400 3.694107 4.800148 5.516441 5.289833 47 H 4.007578 4.730947 5.656624 5.990079 5.435394 48 H 2.667837 3.178192 3.938667 4.280926 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375649 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967824 4.926352 0.000000 35 H 2.796749 7.125201 4.719861 3.514824 0.000000 36 H 7.805885 8.862610 8.517784 5.285143 5.201968 37 H 9.093482 8.520072 9.255192 5.683771 6.805544 38 H 11.009757 9.279360 10.905216 7.065396 8.938873 39 H 9.467429 7.467811 9.521381 5.037085 8.088458 40 H 7.143376 6.521157 7.581818 2.782678 5.628295 41 H 3.371846 5.124638 4.129512 3.185818 4.516369 42 H 3.388286 7.772691 4.646762 6.937085 6.028554 43 H 2.134559 7.862624 3.941954 6.556738 4.534209 44 H 2.799890 5.165122 2.693948 3.631327 2.579789 45 H 4.099204 4.604729 3.798469 2.526325 3.094644 46 H 4.288395 7.320208 6.177627 2.623582 3.062939 47 H 4.441998 8.546113 6.759277 3.893380 2.514760 48 H 3.111582 7.776577 5.647243 3.725140 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294489 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866406 10.171781 7.449318 5.535821 42 H 11.070748 12.231033 13.937624 11.671117 9.565549 43 H 9.656044 11.097364 13.092056 11.581037 9.260701 44 H 5.955549 7.009251 8.973138 8.261359 6.070385 45 H 4.829136 5.474914 7.277795 6.601039 4.538376 46 H 5.804347 6.860894 8.438116 6.353272 4.009166 47 H 5.388513 6.968765 8.867409 7.527474 5.133031 48 H 6.710709 8.105402 9.918125 8.070726 5.680605 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966877 4.506962 0.000000 45 H 4.552395 7.169271 6.066824 1.778052 0.000000 46 H 3.522594 6.479428 6.126629 4.755406 4.377775 47 H 4.895919 6.910539 6.020038 4.915171 4.848637 48 H 3.518308 5.183453 4.621830 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903044393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000026 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2584 484. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000002871 -0.000001318 2 9 -0.000001108 -0.000001271 -0.000000220 3 9 0.000000938 0.000002874 0.000000955 4 8 0.000000337 0.000000918 0.000000203 5 7 -0.000002494 0.000000648 0.000000814 6 7 -0.000002038 0.000001476 0.000001151 7 7 -0.000002911 0.000002024 0.000001803 8 7 0.000000551 -0.000000940 -0.000000316 9 7 0.000001296 0.000001241 0.000000144 10 6 -0.000002343 0.000002387 0.000001490 11 6 -0.000002417 0.000001156 0.000001303 12 6 -0.000001214 -0.000000224 0.000000168 13 6 -0.000000062 -0.000000109 0.000000068 14 6 0.000000612 -0.000001039 -0.000000586 15 6 0.000001829 -0.000000905 -0.000000879 16 6 0.000000354 -0.000001498 -0.000000819 17 6 0.000000445 -0.000002682 -0.000001147 18 6 0.000000634 -0.000001574 -0.000000643 19 6 0.000001384 0.000000642 0.000000256 20 6 0.000000569 -0.000000895 -0.000000614 21 6 0.000000320 -0.000001382 -0.000000954 22 6 0.000000201 -0.000000744 -0.000000393 23 6 0.000000826 0.000000280 -0.000000198 24 6 0.000001301 0.000000770 -0.000000450 25 6 0.000000944 0.000000217 -0.000000130 26 6 0.000000019 0.000000303 0.000000258 27 6 0.000000426 0.000001450 0.000000569 28 6 0.000000562 0.000001886 0.000000415 29 6 0.000000094 0.000001125 0.000000514 30 6 -0.000000443 0.000000082 0.000000115 31 6 -0.000000339 -0.000000287 -0.000000050 32 1 -0.000002814 0.000002897 0.000001988 33 1 -0.000002605 0.000000832 0.000001056 34 1 0.000000506 0.000000530 0.000000032 35 1 0.000000101 -0.000001733 -0.000000745 36 1 -0.000000013 -0.000003270 -0.000001322 37 1 -0.000000256 -0.000002188 -0.000000804 38 1 0.000000110 -0.000001225 -0.000000508 39 1 0.000001862 0.000001490 0.000000162 40 1 0.000001528 0.000000512 -0.000000161 41 1 0.000000870 0.000002002 0.000000605 42 1 0.000000117 0.000001470 0.000000596 43 1 -0.000000825 -0.000000474 0.000000038 44 1 -0.000001819 -0.000000863 0.000000135 45 1 -0.000001497 -0.000000607 0.000000188 46 1 0.000002255 -0.000000181 -0.000000702 47 1 0.000002271 -0.000001636 -0.000001282 48 1 0.000001936 -0.000000614 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001240 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 0.000000090 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= -7.28D-12 DEPred=-2.09D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.62968440D-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= 2.12427229D-03 Quartic linear search produced a step of -0.36306. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 -0.00000 0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86736 -0.00000 -0.00000 0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 -0.00000 0.00000 -0.00000 1.92539 A27 1.93814 0.00000 -0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 -0.00000 0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 -0.00000 0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 -0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 0.00000 2.10168 A60 2.08658 -0.00000 -0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 -0.00000 0.00000 -0.00000 2.10474 A64 2.08371 0.00000 -0.00000 0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.10659 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 0.00000 2.12953 A68 2.04665 -0.00000 -0.00000 0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 -0.00000 0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 0.00000 2.07379 A74 2.14147 -0.00000 -0.00000 0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 -0.00000 0.00000 2.06234 A76 2.09764 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3.08478 D10 -0.00741 0.00000 -0.00000 0.00000 0.00000 -0.00741 D11 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D12 -3.07927 0.00000 0.00000 -0.00000 0.00000 -3.07927 D13 0.07108 0.00000 0.00000 -0.00000 0.00000 0.07108 D14 -1.57165 0.00000 0.00000 0.00000 0.00001 -1.57164 D15 2.57336 -0.00000 0.00000 0.00000 0.00001 2.57336 D16 0.52075 0.00000 0.00000 0.00000 0.00001 0.52075 D17 1.49333 0.00000 0.00000 0.00001 0.00001 1.49334 D18 -0.64485 -0.00000 0.00000 0.00000 0.00001 -0.64484 D19 -2.69746 0.00000 0.00000 0.00001 0.00001 -2.69745 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 -0.00000 0.00000 0.00000 3.13163 D22 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D25 3.13741 -0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12764 -0.00000 -0.00000 -0.00001 -0.00001 -3.12765 D28 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D101 -3.11097 0.00000 -0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.600021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963012 7.947849 6.665237 2 9 0 -2.011086 10.803284 2.889617 3 9 0 2.350938 9.528691 -0.056989 4 8 0 1.107018 8.410703 4.442774 5 7 0 1.133985 11.171128 5.057319 6 7 0 2.182981 10.901980 5.860192 7 7 0 2.700874 12.556650 4.412172 8 7 0 -0.483138 7.355946 6.490738 9 7 0 3.712754 4.224454 12.038968 10 6 0 3.095331 11.756955 5.438407 11 6 0 1.461327 12.153718 4.199000 12 6 0 -0.086783 10.393094 5.138055 13 6 0 -0.044952 9.172880 4.182940 14 6 0 -1.330280 8.308137 4.366301 15 6 0 -1.303723 7.079554 3.447145 16 6 0 -1.463338 7.861023 5.798932 17 6 0 -2.194662 7.256162 8.036037 18 6 0 -0.876017 7.013165 7.769762 19 6 0 2.938080 4.697812 11.320200 20 6 0 0.107445 6.424294 8.696810 21 6 0 -0.143007 6.371721 10.074296 22 6 0 0.779593 5.803409 10.938320 23 6 0 1.975739 5.285382 10.427480 24 6 0 2.242365 5.339966 9.055134 25 6 0 1.310123 5.907369 8.199177 26 6 0 0.061345 9.664369 2.744311 27 6 0 1.175574 9.352829 1.966135 28 6 0 1.266267 9.841968 0.672080 29 6 0 0.287217 10.640519 0.103486 30 6 0 -0.829292 10.957349 0.870822 31 6 0 -0.919825 10.467435 2.162858 32 1 0 4.075943 11.809904 5.889631 33 1 0 0.773194 12.537892 3.458353 34 1 0 0.973111 7.974694 5.303977 35 1 0 -2.195468 8.928499 4.118927 36 1 0 -2.751160 7.051763 8.938631 37 1 0 -1.057093 6.792217 10.479415 38 1 0 0.584374 5.765846 12.003947 39 1 0 3.171318 4.937204 8.667591 40 1 0 1.505743 5.947120 7.133912 41 1 0 1.965757 8.735910 2.374023 42 1 0 0.400660 11.001996 -0.911397 43 1 0 -1.628459 11.578197 0.483458 44 1 0 -0.935176 11.038178 4.903920 45 1 0 -0.171144 10.053143 6.171763 46 1 0 -0.415881 6.478983 3.655741 47 1 0 -2.191667 6.465493 3.611385 48 1 0 -1.283250 7.386177 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828559 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455302 3.837410 5.507696 2.828134 0.000000 6 N 5.988008 5.140453 6.076772 3.061574 1.348124 7 N 7.641790 5.253098 5.409657 4.441868 2.188842 8 N 2.555499 5.214100 7.458252 2.799154 4.384677 9 N 9.343796 12.639382 13.277863 9.056307 10.180852 10 C 7.260711 5.786305 5.976509 4.017721 2.082139 11 C 6.583800 3.949152 5.078938 3.767641 1.345119 12 C 4.072371 2.987753 5.803288 2.416289 1.449873 13 C 4.022136 2.862968 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882738 2.440653 3.840160 15 C 3.723344 3.831105 5.624391 2.928295 5.027531 16 C 1.734083 4.173853 7.184819 2.957709 4.272339 17 C 1.716941 6.253112 9.556355 5.014537 5.939664 18 C 2.539520 6.282452 8.831712 4.117570 5.355942 19 C 8.188670 11.525874 12.374270 8.027287 9.185982 20 C 3.984497 7.575435 9.555078 4.800186 6.068946 21 C 4.696626 8.645697 10.900878 6.118337 7.059396 22 C 6.071652 9.877665 11.715104 7.006947 7.970205 23 C 6.755329 10.156840 11.316825 6.807276 8.011815 24 C 6.293538 9.271100 10.029356 5.656174 7.156360 25 C 4.977571 7.949330 9.075326 4.518683 6.132655 26 C 5.240881 2.369221 3.620487 2.355820 2.961568 27 C 6.417431 3.620973 2.346366 2.650669 3.586553 28 C 7.575778 4.072179 1.343947 4.036337 4.584156 29 C 7.801989 3.615414 2.349650 4.947077 5.053615 30 C 6.869140 2.344334 3.607736 4.795158 4.628921 31 C 5.549265 1.353449 4.062862 3.679165 3.618180 32 H 8.066221 6.860414 6.598625 4.739459 3.123442 33 H 6.731407 3.329345 4.888986 4.256080 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209971 35 H 2.834518 2.249449 6.202283 3.358483 4.122527 36 H 2.452789 7.156269 10.634272 6.078238 6.864991 37 H 4.417689 8.637350 11.406962 6.613918 7.305807 38 H 6.771035 10.732344 12.757191 8.027438 8.819002 39 H 7.120633 9.728987 9.893082 5.845991 7.486428 40 H 4.918572 7.346050 8.077813 3.670210 5.633889 41 H 6.582425 4.511668 2.585862 2.263388 3.717823 42 H 8.834448 4.505964 2.589252 5.990066 6.015974 43 H 7.292108 2.556656 4.508675 5.761253 5.358825 44 H 4.094447 2.295686 6.139032 3.359589 2.079094 45 H 3.531332 3.836742 6.740423 2.705681 2.048228 46 H 4.207435 4.672388 5.544400 2.582670 5.136412 47 H 3.481144 4.401135 6.593588 3.918721 5.940849 48 H 4.619319 3.528046 4.881539 3.307593 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481086 6.442491 0.000000 9 N 9.225336 11.340962 7.628539 0.000000 10 C 1.319571 1.359510 5.769031 10.034301 0.000000 11 C 2.201634 1.320710 5.661415 11.375730 2.088905 12 C 2.435627 3.602626 3.348301 10.005559 3.475080 13 C 3.281257 4.363715 2.969712 10.016209 4.256174 14 C 4.615489 5.856806 2.477408 10.048804 5.712250 15 C 5.708840 6.853223 3.164366 10.350656 6.722715 16 C 4.748349 6.427495 1.301726 8.885641 6.007473 17 C 6.098364 8.074270 2.308077 7.753210 7.415446 18 C 5.303472 7.402553 1.381215 6.860018 6.611382 19 C 8.299010 10.466063 6.487998 1.157935 9.189762 20 C 5.692444 7.917688 2.466478 5.385868 6.926899 21 C 6.610003 8.854415 3.731792 4.830899 7.808908 22 C 7.331596 9.585833 4.877074 3.508269 8.429496 23 C 7.242185 9.464729 5.082445 2.596090 8.247763 24 C 6.414607 8.593478 4.250725 3.508515 7.415256 25 C 5.583804 7.777438 2.869307 4.832063 6.710177 26 C 3.967586 4.256074 4.434072 11.371724 4.565320 27 C 4.310270 4.309769 5.216407 11.584450 4.639178 28 C 5.374058 4.838996 6.564869 12.913090 5.452571 29 C 6.066461 5.297365 7.223493 13.976978 6.131339 30 C 5.828436 5.249856 6.683815 13.809038 6.074938 31 C 4.846289 4.746967 5.348140 12.568737 5.339809 32 H 2.099642 2.152052 6.401897 9.771658 1.080743 33 H 3.229944 2.150831 6.134028 12.303708 3.150048 34 H 3.215924 4.977430 1.977855 8.181078 4.339054 35 H 5.108567 6.101119 3.321218 10.943591 6.142781 36 H 6.974719 8.973143 3.350915 7.706357 8.280813 37 H 6.980362 9.174010 4.069000 5.637113 8.203842 38 H 8.165852 10.403348 5.836392 3.487675 9.236050 39 H 6.666097 8.739901 4.893266 3.488172 7.546019 40 H 5.160587 7.247213 2.520736 5.647836 6.257453 41 H 4.110040 4.392323 4.984850 10.808164 4.448944 42 H 7.002935 6.004026 8.298577 14.987228 6.939109 43 H 6.625225 5.927502 7.431458 14.701561 6.848187 44 H 3.264339 3.970949 4.034993 10.905916 4.128838 45 H 2.521806 4.196689 2.733853 9.136868 3.756415 46 H 5.583600 6.872000 2.968298 9.612857 6.585097 47 H 6.623979 7.853688 3.464485 10.531315 7.699996 48 H 6.029568 6.830814 4.169372 11.308674 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827343 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956864 2.518774 1.506667 2.483360 17 C 7.216311 4.762540 4.810552 3.914175 4.677915 18 C 6.681227 4.355766 4.268528 3.669721 4.344233 19 C 10.415509 8.933362 8.936733 8.922447 9.254761 20 C 7.408750 5.334214 5.287057 4.936519 5.475376 21 C 8.397885 6.367188 6.524123 6.143332 6.765162 22 C 9.284913 7.447073 7.593969 7.342796 7.879497 23 C 9.286152 7.636802 7.628244 7.536889 7.918270 24 C 8.403527 6.804597 6.607671 6.599923 6.859333 25 C 7.418972 5.607454 5.350696 5.237017 5.548696 26 C 3.205140 2.506589 1.523980 2.531173 3.006436 27 C 3.593372 3.568862 2.536984 3.623739 3.675335 28 C 4.221540 4.698874 3.806982 4.768853 4.683670 29 C 4.521232 5.054501 4.348131 5.121318 5.137277 30 C 4.213668 4.367948 3.843129 4.414486 4.679724 31 C 3.557992 3.090514 2.553822 3.112266 3.643420 32 H 3.132516 4.460998 5.181550 6.618923 7.568537 33 H 1.081515 2.856767 3.538036 4.810385 5.840135 34 H 4.350123 2.645669 1.931017 2.509189 3.071332 35 H 4.876535 2.762284 2.165304 1.092975 2.159884 36 H 8.138739 5.719071 5.868500 4.950108 5.679108 37 H 8.633177 6.514442 6.807172 6.304190 7.042459 38 H 10.123791 8.306766 8.554068 8.274224 8.860565 39 H 8.658547 7.269084 6.956826 7.080160 7.201994 40 H 6.865678 5.127014 4.638795 4.612710 4.771557 41 H 3.907224 3.820870 2.739721 3.875051 3.818980 42 H 5.344870 6.099527 5.431068 6.173097 6.106337 43 H 4.866544 5.044452 4.688199 5.085143 5.396914 44 H 2.735793 1.091203 2.188984 2.810386 4.234233 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001804 4.198312 2.769947 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788113 4.239772 2.812160 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861013 6.236296 5.758705 10.319311 6.777348 27 C 4.886684 7.252462 6.585221 10.595950 7.417493 28 C 6.136733 8.537697 7.935275 11.943189 8.798843 29 C 6.574812 8.974350 8.560526 12.967556 9.573614 30 C 5.854530 8.179444 7.946958 12.750074 9.092422 31 C 4.506642 6.814081 6.585687 11.490383 7.752083 32 H 6.803346 8.041399 7.146013 9.020403 7.254931 33 H 5.688013 7.593420 7.199358 11.312039 8.078411 34 H 2.488812 4.244434 3.228608 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936633 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673601 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027457 2.685803 4.597540 2.150716 41 H 4.924847 7.180329 6.336997 9.863353 6.983876 42 H 7.639942 10.041092 9.638630 13.992613 10.647017 43 H 6.488367 8.720207 8.631101 13.624535 9.850646 44 H 3.342801 5.069527 4.941385 9.816874 6.063085 45 H 2.571801 3.923421 3.505982 8.053151 4.429674 46 H 2.756894 4.791143 4.173996 8.553687 5.068454 47 H 2.695056 4.494743 4.395791 9.426815 5.581143 48 H 3.437682 5.711751 5.399110 10.229139 6.520892 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038157 9.086511 9.048288 7.955111 6.740182 27 C 8.738875 9.656878 9.422247 8.215535 7.123209 28 C 10.120787 11.042757 10.790442 9.565374 8.493537 29 C 10.854712 11.875761 11.752168 10.585389 9.433412 30 C 10.305479 11.423928 11.461636 10.391007 9.153370 31 C 8.942548 10.082157 10.175556 9.153898 7.886952 32 H 8.055110 8.510768 8.220238 7.432531 6.915467 33 H 9.090203 10.064950 10.129845 9.235397 8.168693 34 H 5.154724 6.041337 5.872643 4.756467 3.573456 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924834 4.245393 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875745 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129827 8.761530 7.499746 6.508680 42 H 11.934004 12.945451 12.795729 11.609574 10.477829 43 H 11.013543 12.184048 12.307450 11.285940 10.016280 44 H 7.009718 8.170510 8.489865 7.732979 6.498099 45 H 5.365018 6.456330 6.741793 6.029335 4.846854 46 H 6.425247 7.410905 7.280177 6.125118 4.893735 47 H 6.780488 7.934149 8.075833 7.110686 5.798437 48 H 7.825593 8.926420 8.915790 7.805220 6.523409 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532933 5.462891 6.244188 7.014369 7.069414 33 H 3.045278 3.540234 3.908253 3.884756 3.429489 34 H 3.199720 3.616827 5.002712 5.884062 5.638950 35 H 2.743042 4.022250 4.969788 5.021803 4.066061 36 H 7.287351 8.326454 9.605249 10.008531 9.167154 37 H 8.326584 9.166105 10.530091 11.147938 10.474984 38 H 10.060462 10.675844 12.061963 12.863581 12.365138 39 H 8.191659 8.269840 9.571527 10.685960 10.631869 40 H 5.930668 6.197885 7.548673 8.540473 8.353507 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746692 3.990771 4.917900 4.969562 4.035297 45 H 3.457257 4.471175 5.688344 6.113845 5.417631 46 H 3.347407 3.694115 4.800159 5.516452 5.289844 47 H 4.007579 4.730948 5.656624 5.990080 5.435395 48 H 2.667838 3.178188 3.938666 4.280929 3.910829 31 32 33 34 35 31 C 0.000000 32 H 6.375637 0.000000 33 H 2.971769 4.165240 0.000000 34 H 4.434365 4.967836 4.926365 0.000000 35 H 2.796747 7.125201 4.719856 3.514823 0.000000 36 H 7.805876 8.862597 8.517754 5.285140 5.201968 37 H 9.093470 8.520056 9.255164 5.683761 6.805543 38 H 11.009750 9.279362 10.905203 7.065389 8.938872 39 H 9.467442 7.467892 9.521430 5.037098 8.088459 40 H 7.143388 6.521227 7.581863 2.782699 5.628296 41 H 3.371846 5.124629 4.129533 3.185817 4.516367 42 H 3.388286 7.772670 4.646770 6.937084 6.028551 43 H 2.134558 7.862607 3.941947 6.556737 4.534207 44 H 2.799894 5.165123 2.693944 3.631328 2.579787 45 H 4.099205 4.604732 3.798467 2.526326 3.094649 46 H 4.288404 7.320209 6.177640 2.623572 3.062939 47 H 4.441999 8.546114 6.759279 3.893376 2.514759 48 H 3.111588 7.776569 5.647250 3.725129 2.483778 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294486 4.960165 4.302348 0.000000 40 H 4.753784 4.298222 4.959741 2.479162 0.000000 41 H 8.257101 8.866394 10.171772 7.449332 5.535838 42 H 11.070743 12.231022 13.937616 11.671129 9.565562 43 H 9.656035 11.097352 13.092048 11.581048 9.260712 44 H 5.955518 7.009223 8.973121 8.261380 6.070406 45 H 4.829111 5.474889 7.277780 6.601063 4.538403 46 H 5.804354 6.860889 8.438105 6.353245 4.009138 47 H 5.388533 6.968777 8.867413 7.527450 5.133006 48 H 6.710720 8.105402 9.918119 8.070704 5.680585 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966882 4.506966 0.000000 45 H 4.552393 7.169271 6.066826 1.778052 0.000000 46 H 3.522601 6.479439 6.126639 4.755405 4.377771 47 H 4.895920 6.910540 6.020039 4.915167 4.848637 48 H 3.518301 5.183457 4.621838 4.442190 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904388092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000005 0.000008 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000002917 -0.000001138 2 9 -0.000000960 -0.000001332 -0.000000294 3 9 0.000001016 0.000002857 0.000000888 4 8 0.000000395 0.000000948 0.000000155 5 7 -0.000001872 0.000000788 0.000000988 6 7 -0.000002038 0.000001438 0.000001051 7 7 -0.000002870 0.000002207 0.000001635 8 7 0.000000609 -0.000000775 -0.000000586 9 7 0.000001216 0.000001308 0.000000089 10 6 -0.000002706 0.000002064 0.000001761 11 6 -0.000002591 0.000001150 0.000001106 12 6 -0.000001407 -0.000000256 0.000000277 13 6 -0.000000084 -0.000000022 -0.000000035 14 6 0.000000501 -0.000001203 -0.000000638 15 6 0.000001923 -0.000000840 -0.000000849 16 6 0.000000518 -0.000001570 -0.000000692 17 6 0.000000052 -0.000002709 -0.000001180 18 6 0.000000375 -0.000001404 -0.000000785 19 6 0.000001218 0.000000724 0.000000091 20 6 0.000000677 -0.000000967 -0.000000498 21 6 0.000000259 -0.000001382 -0.000000583 22 6 0.000000448 -0.000000953 -0.000000531 23 6 0.000000915 0.000000256 -0.000000268 24 6 0.000001432 0.000000749 0.000000093 25 6 0.000001158 0.000000117 -0.000000265 26 6 -0.000000001 0.000000379 0.000000209 27 6 0.000000492 0.000001467 0.000000422 28 6 0.000000521 0.000001791 0.000000670 29 6 0.000000097 0.000001138 0.000000464 30 6 -0.000000479 0.000000087 0.000000171 31 6 -0.000000523 -0.000000219 0.000000096 32 1 -0.000002774 0.000002938 0.000001970 33 1 -0.000002592 0.000000787 0.000001030 34 1 0.000000458 0.000000503 0.000000142 35 1 0.000000108 -0.000001702 -0.000000770 36 1 0.000000031 -0.000003267 -0.000001398 37 1 -0.000000282 -0.000002277 -0.000000868 38 1 0.000000058 -0.000001291 -0.000000553 39 1 0.000001803 0.000001614 0.000000163 40 1 0.000001523 0.000000613 -0.000000207 41 1 0.000000856 0.000002008 0.000000569 42 1 0.000000108 0.000001488 0.000000560 43 1 -0.000000799 -0.000000470 0.000000019 44 1 -0.000001826 -0.000000867 0.000000086 45 1 -0.000001452 -0.000000571 0.000000192 46 1 0.000002234 -0.000000189 -0.000000724 47 1 0.000002250 -0.000001639 -0.000001262 48 1 0.000001910 -0.000000598 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000057 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= 1.46D-11 DEPred=-2.60D-11 R=-5.60D-01 Trust test=-5.60D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.13563917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.653595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947816 6.665227 2 9 0 -2.011087 10.803296 2.889619 3 9 0 2.350923 9.528680 -0.056996 4 8 0 1.107009 8.410700 4.442770 5 7 0 1.134000 11.171115 5.057323 6 7 0 2.182983 10.901961 5.860211 7 7 0 2.700915 12.556610 4.412180 8 7 0 -0.483139 7.355959 6.490741 9 7 0 3.712771 4.224497 12.038975 10 6 0 3.095349 11.756920 5.438429 11 6 0 1.461365 12.153691 4.198997 12 6 0 -0.086779 10.393098 5.138052 13 6 0 -0.044957 9.172883 4.182939 14 6 0 -1.330289 8.308146 4.366303 15 6 0 -1.303745 7.079567 3.447141 16 6 0 -1.463343 7.861025 5.798932 17 6 0 -2.194673 7.256128 8.036025 18 6 0 -0.876022 7.013158 7.769759 19 6 0 2.938093 4.697845 11.320205 20 6 0 0.107445 6.424297 8.696808 21 6 0 -0.143023 6.371692 10.074290 22 6 0 0.779581 5.803390 10.938316 23 6 0 1.975748 5.285405 10.427482 24 6 0 2.242390 5.340021 9.055142 25 6 0 1.310143 5.907413 8.199183 26 6 0 0.061338 9.664371 2.744310 27 6 0 1.175564 9.352825 1.966130 28 6 0 1.266256 9.841962 0.672075 29 6 0 0.287209 10.640517 0.103483 30 6 0 -0.829297 10.957354 0.870822 31 6 0 -0.919829 10.467441 2.162859 32 1 0 4.075956 11.809861 5.889664 33 1 0 0.773247 12.537866 3.458337 34 1 0 0.973104 7.974696 5.303976 35 1 0 -2.195475 8.928515 4.118937 36 1 0 -2.751175 7.051711 8.938613 37 1 0 -1.057126 6.792154 10.479406 38 1 0 0.584349 5.765801 12.003940 39 1 0 3.171359 4.937292 8.667604 40 1 0 1.505776 5.947189 7.133921 41 1 0 1.965745 8.735902 2.374016 42 1 0 0.400650 11.001993 -0.911401 43 1 0 -1.628462 11.578206 0.483459 44 1 0 -0.935162 11.038193 4.903913 45 1 0 -0.171148 10.053149 6.171761 46 1 0 -0.415902 6.478994 3.655725 47 1 0 -2.191688 6.465508 3.611388 48 1 0 -1.283283 7.386196 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828578 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660339 4.226028 4.800530 0.000000 5 N 5.455331 3.837422 5.507699 2.828126 0.000000 6 N 5.988024 5.140464 6.076796 3.061575 1.348124 7 N 7.641822 5.253120 5.409658 4.441852 2.188841 8 N 2.555499 5.214099 7.458250 2.799149 4.384660 9 N 9.343796 12.639377 13.277858 9.056303 10.180817 10 C 7.260731 5.786322 5.976531 4.017714 2.082138 11 C 6.583837 3.949172 5.078925 3.767622 1.345119 12 C 4.072403 2.987754 5.803287 2.416289 1.449873 13 C 4.022148 2.862968 4.883019 1.405511 2.479399 14 C 2.842661 2.978230 5.882738 2.440653 3.840159 15 C 3.723325 3.831098 5.624386 2.928297 5.027529 16 C 1.734084 4.173857 7.184817 2.957707 4.272339 17 C 1.716941 6.253127 9.556355 5.014541 5.939685 18 C 2.539520 6.282458 8.831711 4.117571 5.355941 19 C 8.188671 11.525870 12.374265 8.027284 9.185950 20 C 3.984498 7.575437 9.555076 4.800184 6.068934 21 C 4.696625 8.645708 10.900885 6.118346 7.059406 22 C 6.071652 9.877672 11.715110 7.006954 7.970206 23 C 6.755330 10.156838 11.316821 6.807273 8.011788 24 C 6.293539 9.271089 10.029342 5.656159 7.156308 25 C 4.977573 7.949320 9.075312 4.518666 6.132607 26 C 5.240891 2.369221 3.620487 2.355820 2.961572 27 C 6.417436 3.620973 2.346366 2.650668 3.586555 28 C 7.575783 4.072179 1.343947 4.036336 4.584161 29 C 7.801997 3.615414 2.349650 4.947077 5.053624 30 C 6.869152 2.344334 3.607736 4.795158 4.628933 31 C 5.549278 1.353449 4.062862 3.679164 3.618189 32 H 8.066236 6.860432 6.598658 4.739456 3.123442 33 H 6.731452 3.329368 4.888950 4.256055 2.134222 34 H 4.164954 4.768174 5.749197 0.974529 3.209956 35 H 2.834519 2.249450 6.202286 3.358482 4.122528 36 H 2.452788 7.156287 10.634273 6.078243 6.865020 37 H 4.417688 8.637370 11.406978 6.613936 7.305842 38 H 6.771034 10.732357 12.757203 8.027451 8.819015 39 H 7.120635 9.728969 9.893058 5.845967 7.486355 40 H 4.918575 7.346033 8.077786 3.670177 5.633816 41 H 6.582427 4.511668 2.585862 2.263387 3.717821 42 H 8.834455 4.505964 2.589252 5.990065 6.015984 43 H 7.292122 2.556657 4.508675 5.761253 5.358838 44 H 4.094496 2.295685 6.139023 3.359589 2.079095 45 H 3.531362 3.836737 6.740425 2.705686 2.048228 46 H 4.207420 4.672378 5.544384 2.582670 5.136407 47 H 3.481111 4.401133 6.593586 3.918720 5.940848 48 H 4.619300 3.528032 4.881541 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481061 6.442468 0.000000 9 N 9.225286 11.340898 7.628540 0.000000 10 C 1.319571 1.359510 5.769003 10.034232 0.000000 11 C 2.201634 1.320710 5.661397 11.375685 2.088905 12 C 2.435626 3.602626 3.348295 10.005546 3.475080 13 C 3.281260 4.363711 2.969708 10.016205 4.256175 14 C 4.615486 5.856804 2.477410 10.048808 5.712247 15 C 5.708842 6.853218 3.164378 10.350675 6.722714 16 C 4.748341 6.427492 1.301726 8.885642 6.007466 17 C 6.098372 8.074289 2.308076 7.753211 7.415455 18 C 5.303459 7.402545 1.381215 6.860019 6.611367 19 C 8.298963 10.466004 6.487999 1.157935 9.189699 20 C 5.692418 7.917663 2.466479 5.385868 6.926867 21 C 6.610001 8.854416 3.731794 4.830899 7.808902 22 C 7.331584 9.585821 4.877075 3.508269 8.429476 23 C 7.242142 9.464680 5.082446 2.596090 8.247707 24 C 6.414537 8.593398 4.250725 3.508515 7.415170 25 C 5.583739 7.777368 2.869306 4.832063 6.710101 26 C 3.967600 4.256079 4.434069 11.371719 4.565333 27 C 4.310288 4.309768 5.216404 11.584445 4.639193 28 C 5.374080 4.839003 6.564866 12.913085 5.452594 29 C 6.066484 5.297383 7.223491 13.976973 6.131367 30 C 5.828456 5.249880 6.683813 13.809033 6.074964 31 C 4.846304 4.746985 5.348138 12.568732 5.339829 32 H 2.099642 2.152052 6.401866 9.771575 1.080743 33 H 3.229944 2.150831 6.134015 12.303669 3.150048 34 H 3.215911 4.977406 1.977850 8.181075 4.339035 35 H 5.108564 6.101124 3.321217 10.943590 6.142782 36 H 6.974733 8.973171 3.350915 7.706359 8.280829 37 H 6.980385 9.174042 4.069003 5.637113 8.203865 38 H 8.165854 10.403353 5.836394 3.487674 9.236047 39 H 6.666005 8.739791 4.893265 3.488173 7.545904 40 H 5.160496 7.247115 2.520734 5.647836 6.257349 41 H 4.110056 4.392311 4.984847 10.808159 4.448953 42 H 7.002960 6.004047 8.298575 14.987222 6.939140 43 H 6.625245 5.927532 7.431458 14.701556 6.848216 44 H 3.264336 3.970951 4.034996 10.905909 4.128837 45 H 2.521801 4.196689 2.733847 9.136860 3.756411 46 H 5.583601 6.871986 2.968317 9.612886 6.585091 47 H 6.623977 7.853685 3.464494 10.531334 7.699993 48 H 6.029578 6.830816 4.169383 11.308698 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956871 2.518775 1.506668 2.483359 17 C 7.216337 4.762567 4.810562 3.914174 4.677904 18 C 6.681227 4.355775 4.268531 3.669722 4.344236 19 C 10.415468 8.933352 8.936729 8.922450 9.254779 20 C 7.408736 5.334215 5.287057 4.936521 5.475385 21 C 8.397895 6.367206 6.524133 6.143335 6.765166 22 C 9.284912 7.447084 7.593976 7.342800 7.879504 23 C 9.286118 7.636794 7.628241 7.536892 7.918287 24 C 8.403466 6.804572 6.607658 6.599925 6.859356 25 C 7.418918 5.607430 5.350683 5.237018 5.548717 26 C 3.205137 2.506588 1.523979 2.531173 3.006432 27 C 3.593359 3.568861 2.536984 3.623739 3.675331 28 C 4.221533 4.698873 3.806981 4.768853 4.683665 29 C 4.521236 5.054500 4.348131 5.121317 5.137270 30 C 4.213681 4.367948 3.843129 4.414486 4.679717 31 C 3.558003 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181552 6.618921 7.568539 33 H 1.081515 2.856767 3.538024 4.810384 5.840124 34 H 4.350100 2.645666 1.931016 2.509190 3.071340 35 H 4.876541 2.762282 2.165304 1.092975 2.159884 36 H 8.138775 5.719102 5.868511 4.950107 5.679093 37 H 8.633215 6.514478 6.807191 6.304195 7.042455 38 H 10.123805 8.306786 8.554081 8.274228 8.860570 39 H 8.658460 7.269045 6.956805 7.080161 7.202023 40 H 6.865597 5.126971 4.638769 4.612710 4.771586 41 H 3.907203 3.820870 2.739721 3.875051 3.818979 42 H 5.344876 6.099527 5.431068 6.173096 6.106330 43 H 4.866563 5.044453 4.688199 5.085142 5.396906 44 H 2.735796 1.091203 2.188984 2.810392 4.234236 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001788 4.198312 2.769944 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239772 2.812162 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539930 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758708 10.319307 6.777348 27 C 4.886683 7.252466 6.585222 10.595946 7.417491 28 C 6.136733 8.537700 7.935275 11.943184 8.798842 29 C 6.574812 8.974355 8.560527 12.967552 9.573613 30 C 5.854532 8.179454 7.946961 12.750070 9.092423 31 C 4.506645 6.814092 6.585691 11.490379 7.752084 32 H 6.803336 8.041401 7.145992 9.020326 7.254891 33 H 5.688020 7.593453 7.199364 11.312005 8.078403 34 H 2.488811 4.244437 3.228607 7.126988 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703635 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818125 2.734848 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597540 2.150716 41 H 4.924846 7.180331 6.336996 9.863349 6.983874 42 H 7.639942 10.041097 9.638632 13.992608 10.647016 43 H 6.488371 8.720218 8.631106 13.624531 9.850647 44 H 3.342818 5.069568 4.941405 9.816870 6.063095 45 H 2.571804 3.923449 3.505993 8.053144 4.429677 46 H 2.756897 4.791137 4.174005 8.553715 5.068472 47 H 2.695052 4.494720 4.395787 9.426832 5.581148 48 H 3.437681 5.711740 5.399113 10.229161 6.520903 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386970 0.000000 26 C 8.038166 9.086518 9.048285 7.955099 6.740169 27 C 8.738883 9.656884 9.422244 8.215521 7.123195 28 C 10.120795 11.042764 10.790439 9.565360 8.493524 29 C 10.854721 11.875767 11.752164 10.585376 9.433399 30 C 10.305488 11.423935 11.461634 10.390995 9.153358 31 C 8.942558 10.082164 10.175553 9.153886 7.886941 32 H 8.055096 8.510739 8.220171 7.432432 6.915380 33 H 9.090219 10.064954 10.129817 9.235344 8.168646 34 H 5.154732 6.041342 5.872640 4.756453 3.573440 35 H 6.798245 8.069777 8.394588 7.545731 6.169669 36 H 2.924832 4.245392 5.261213 5.280071 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326500 9.129833 8.761527 7.499732 6.508665 42 H 11.934013 12.945457 12.795725 11.609561 10.477817 43 H 11.013553 12.184056 12.307448 11.285928 10.016270 44 H 7.009745 8.170529 8.489864 7.732962 6.498084 45 H 5.365039 6.456345 6.741788 6.029314 4.846832 46 H 6.425259 7.410922 7.280202 6.125151 4.893766 47 H 6.780482 7.934149 8.075847 7.110712 5.798461 48 H 7.825598 8.926431 8.915809 7.805245 6.523431 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532950 5.462913 6.244219 7.014404 7.069445 33 H 3.045262 3.540202 3.908224 3.884741 3.429490 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743044 4.022253 4.969791 5.021807 4.066065 36 H 7.287360 8.326459 9.605253 10.008538 9.167165 37 H 8.326602 9.166122 10.530107 11.147955 10.475002 38 H 10.060474 10.675856 12.061975 12.863593 12.365150 39 H 8.191637 8.269817 9.571504 10.685938 10.631848 40 H 5.930644 6.197859 7.548647 8.540451 8.353486 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969553 4.035289 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694103 4.800143 5.516436 5.289829 47 H 4.007578 4.730947 5.656622 5.990078 5.435393 48 H 2.667836 3.178192 3.938666 4.280923 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375659 0.000000 33 H 2.971772 4.165241 0.000000 34 H 4.434364 4.967817 4.926342 0.000000 35 H 2.796750 7.125201 4.719865 3.514823 0.000000 36 H 7.805888 8.862607 8.517797 5.285143 5.201968 37 H 9.093489 8.520073 9.255208 5.683776 6.805545 38 H 11.009762 9.279351 10.905222 7.065399 8.938873 39 H 9.467422 7.467760 9.521351 5.037077 8.088457 40 H 7.143368 6.521114 7.581790 2.782665 5.628294 41 H 3.371847 5.124646 4.129496 3.185817 4.516370 42 H 3.388286 7.772709 4.646756 6.937084 6.028555 43 H 2.134559 7.862639 3.941960 6.556737 4.534210 44 H 2.799887 5.165121 2.693950 3.631328 2.579791 45 H 4.099202 4.604727 3.798470 2.526327 3.094639 46 H 4.288392 7.320206 6.177618 2.623584 3.062939 47 H 4.441997 8.546111 6.759275 3.893380 2.514761 48 H 3.111579 7.776581 5.647237 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298221 4.959740 2.479161 0.000000 41 H 8.257103 8.866411 10.171784 7.449308 5.535809 42 H 11.070749 12.231039 13.937628 11.671108 9.565540 43 H 9.656048 11.097372 13.092061 11.581029 9.260693 44 H 5.955565 7.009269 8.973150 8.261348 6.070374 45 H 4.829144 5.474929 7.277804 6.601028 4.538363 46 H 5.804344 6.860893 8.438118 6.353284 4.009178 47 H 5.388505 6.968759 8.867407 7.527485 5.133043 48 H 6.710704 8.105401 9.918126 8.070735 5.680614 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966873 4.506960 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522591 6.479422 6.126625 4.755408 4.377776 47 H 4.895919 6.910537 6.020037 4.915174 4.848635 48 H 3.518310 5.183450 4.621825 4.442187 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904655934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000005 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000002882 -0.000001270 2 9 -0.000001021 -0.000001295 -0.000000239 3 9 0.000000990 0.000002881 0.000000925 4 8 0.000000501 0.000000828 0.000000346 5 7 -0.000002445 0.000000769 0.000000731 6 7 -0.000001800 0.000001250 0.000001309 7 7 -0.000003142 0.000002001 0.000001844 8 7 0.000000659 -0.000001014 -0.000000638 9 7 0.000001367 0.000001143 0.000000240 10 6 -0.000002425 0.000002470 0.000001396 11 6 -0.000002225 0.000001365 0.000001193 12 6 -0.000001322 -0.000000350 0.000000186 13 6 -0.000000168 -0.000000141 0.000000150 14 6 0.000000597 -0.000000950 -0.000000502 15 6 0.000001707 -0.000000919 -0.000000884 16 6 0.000000169 -0.000001483 -0.000000839 17 6 0.000000192 -0.000002522 -0.000001071 18 6 0.000000463 -0.000001562 -0.000000593 19 6 0.000000828 0.000001041 -0.000000312 20 6 0.000000552 -0.000000863 -0.000000562 21 6 0.000000204 -0.000001349 -0.000000599 22 6 0.000000463 -0.000000842 -0.000000461 23 6 0.000001131 0.000000082 0.000000024 24 6 0.000001264 0.000000686 -0.000000101 25 6 0.000001328 0.000000063 -0.000000288 26 6 -0.000000021 0.000000406 0.000000075 27 6 0.000000502 0.000001429 0.000000519 28 6 0.000000549 0.000001861 0.000000470 29 6 0.000000039 0.000001187 0.000000473 30 6 -0.000000405 0.000000067 0.000000171 31 6 -0.000000467 -0.000000282 -0.000000132 32 1 -0.000002832 0.000002883 0.000001990 33 1 -0.000002566 0.000000840 0.000001128 34 1 0.000000534 0.000000544 0.000000019 35 1 0.000000143 -0.000001794 -0.000000737 36 1 0.000000053 -0.000003259 -0.000001295 37 1 -0.000000245 -0.000002169 -0.000000830 38 1 0.000000046 -0.000001205 -0.000000536 39 1 0.000001820 0.000001513 0.000000100 40 1 0.000001511 0.000000528 -0.000000205 41 1 0.000000848 0.000002010 0.000000622 42 1 0.000000125 0.000001471 0.000000596 43 1 -0.000000833 -0.000000476 0.000000053 44 1 -0.000001869 -0.000000930 0.000000170 45 1 -0.000001520 -0.000000569 0.000000200 46 1 0.000002284 -0.000000201 -0.000000698 47 1 0.000002327 -0.000001609 -0.000001319 48 1 0.000001944 -0.000000650 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000133 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= 1.18D-11 DEPred=-1.65D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.94509154D-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: 0.23958 0.76042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 0.00000 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-3.13386 0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 -0.00000 0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 0.00000 0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 -0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.298010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963016 7.947839 6.665234 2 9 0 -2.011086 10.803288 2.889616 3 9 0 2.350934 9.528685 -0.056990 4 8 0 1.107016 8.410705 4.442775 5 7 0 1.133989 11.171128 5.057319 6 7 0 2.182983 10.901978 5.860194 7 7 0 2.700883 12.556644 4.412172 8 7 0 -0.483137 7.355951 6.490740 9 7 0 3.712756 4.224461 12.038971 10 6 0 3.095336 11.756949 5.438409 11 6 0 1.461334 12.153715 4.198999 12 6 0 -0.086782 10.393098 5.138054 13 6 0 -0.044952 9.172883 4.182941 14 6 0 -1.330281 8.308141 4.366303 15 6 0 -1.303728 7.079559 3.447145 16 6 0 -1.463339 7.861025 5.798933 17 6 0 -2.194665 7.256151 8.036033 18 6 0 -0.876018 7.013162 7.769762 19 6 0 2.938082 4.697817 11.320202 20 6 0 0.107445 6.424293 8.696810 21 6 0 -0.143011 6.371713 10.074295 22 6 0 0.779590 5.803403 10.938320 23 6 0 1.975740 5.285385 10.427481 24 6 0 2.242370 5.339977 9.055137 25 6 0 1.310127 5.907378 8.199179 26 6 0 0.061344 9.664370 2.744311 27 6 0 1.175572 9.352827 1.966134 28 6 0 1.266264 9.841964 0.672079 29 6 0 0.287215 10.640516 0.103484 30 6 0 -0.829293 10.957349 0.870821 31 6 0 -0.919825 10.467436 2.162858 32 1 0 4.075947 11.809896 5.889633 33 1 0 0.773204 12.537890 3.458350 34 1 0 0.973109 7.974696 5.303978 35 1 0 -2.195470 8.928504 4.118931 36 1 0 -2.751165 7.051744 8.938625 37 1 0 -1.057101 6.792201 10.479414 38 1 0 0.584367 5.765833 12.003946 39 1 0 3.171327 4.937223 8.667595 40 1 0 1.505751 5.947135 7.133914 41 1 0 1.965754 8.735908 2.374023 42 1 0 0.400657 11.001991 -0.911399 43 1 0 -1.628459 11.578197 0.483457 44 1 0 -0.935172 11.038185 4.903917 45 1 0 -0.171145 10.053148 6.171763 46 1 0 -0.415884 6.478990 3.655736 47 1 0 -2.191669 6.465496 3.611390 48 1 0 -1.283262 7.386183 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455312 3.837413 5.507698 2.828132 0.000000 6 N 5.988015 5.140455 6.076776 3.061572 1.348124 7 N 7.641801 5.253102 5.409658 4.441865 2.188842 8 N 2.555499 5.214101 7.458251 2.799153 4.384674 9 N 9.343796 12.639383 13.277862 9.056308 10.180849 10 C 7.260719 5.786308 5.976513 4.017718 2.082138 11 C 6.583812 3.949156 5.078937 3.767637 1.345119 12 C 4.072381 2.987754 5.803288 2.416288 1.449873 13 C 4.022140 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723338 3.831103 5.624388 2.928296 5.027530 16 C 1.734084 4.173855 7.184818 2.957708 4.272340 17 C 1.716941 6.253118 9.556355 5.014539 5.939673 18 C 2.539520 6.282455 8.831711 4.117571 5.355945 19 C 8.188670 11.525876 12.374269 8.027287 9.185979 20 C 3.984497 7.575438 9.555077 4.800186 6.068947 21 C 4.696626 8.645702 10.900879 6.118339 7.059402 22 C 6.071653 9.877669 11.715105 7.006949 7.970210 23 C 6.755329 10.156842 11.316824 6.807276 8.011813 24 C 6.293538 9.271100 10.029353 5.656172 7.156352 25 C 4.977572 7.949330 9.075322 4.518680 6.132648 26 C 5.240884 2.369222 3.620487 2.355820 2.961569 27 C 6.417433 3.620973 2.346366 2.650668 3.586554 28 C 7.575779 4.072179 1.343947 4.036336 4.584158 29 C 7.801992 3.615414 2.349650 4.947077 5.053618 30 C 6.869144 2.344334 3.607736 4.795158 4.628924 31 C 5.549269 1.353449 4.062862 3.679165 3.618182 32 H 8.066228 6.860418 6.598630 4.739457 3.123442 33 H 6.731420 3.329350 4.888983 4.256076 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209969 35 H 2.834518 2.249450 6.202284 3.358482 4.122527 36 H 2.452788 7.156277 10.634272 6.078240 6.865003 37 H 4.417689 8.637356 11.406965 6.613922 7.305818 38 H 6.771035 10.732350 12.757194 8.027442 8.819009 39 H 7.120633 9.728985 9.893076 5.845987 7.486415 40 H 4.918572 7.346049 8.077806 3.670204 5.633876 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834450 4.505964 2.589252 5.990066 6.015977 43 H 7.292113 2.556657 4.508675 5.761253 5.358828 44 H 4.094462 2.295686 6.139030 3.359589 2.079094 45 H 3.531342 3.836741 6.740424 2.705682 2.048228 46 H 4.207432 4.672383 5.544389 2.582668 5.136409 47 H 3.481132 4.401137 6.593587 3.918720 5.940849 48 H 4.619312 3.528040 4.881540 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481081 6.442487 0.000000 9 N 9.225330 11.340953 7.628539 0.000000 10 C 1.319571 1.359510 5.769026 10.034291 0.000000 11 C 2.201634 1.320710 5.661412 11.375725 2.088905 12 C 2.435627 3.602626 3.348301 10.005559 3.475080 13 C 3.281256 4.363714 2.969711 10.016210 4.256174 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853222 3.164369 10.350660 6.722714 16 C 4.748348 6.427495 1.301726 8.885641 6.007472 17 C 6.098371 8.074280 2.308077 7.753211 7.415454 18 C 5.303472 7.402555 1.381215 6.860018 6.611382 19 C 8.299004 10.466055 6.487998 1.157935 9.189753 20 C 5.692442 7.917687 2.466479 5.385868 6.926896 21 C 6.610007 8.854419 3.731792 4.830899 7.808912 22 C 7.331599 9.585836 4.877074 3.508269 8.429497 23 C 7.242180 9.464723 5.082445 2.596090 8.247756 24 C 6.414596 8.593465 4.250726 3.508515 7.415241 25 C 5.583794 7.777427 2.869308 4.832063 6.710165 26 C 3.967587 4.256075 4.434071 11.371724 4.565321 27 C 4.310272 4.309769 5.216406 11.584450 4.639180 28 C 5.374062 4.838999 6.564867 12.913090 5.452575 29 C 6.066465 5.297370 7.223492 13.976978 6.131345 30 C 5.828440 5.249862 6.683814 13.809038 6.074943 31 C 4.846291 4.746970 5.348140 12.568737 5.339813 32 H 2.099642 2.152052 6.401890 9.771646 1.080743 33 H 3.229944 2.150831 6.134026 12.303703 3.150048 34 H 3.215921 4.977425 1.977853 8.181079 4.339050 35 H 5.108565 6.101119 3.321217 10.943591 6.142780 36 H 6.974729 8.973155 3.350915 7.706358 8.280823 37 H 6.980372 9.174021 4.069000 5.637113 8.203852 38 H 8.165858 10.403355 5.836393 3.487674 9.236055 39 H 6.666080 8.739881 4.893266 3.488172 7.545998 40 H 5.160569 7.247195 2.520737 5.647836 6.257433 41 H 4.110041 4.392321 4.984848 10.808163 4.448945 42 H 7.002940 6.004031 8.298576 14.987227 6.939115 43 H 6.625230 5.927509 7.431459 14.701562 6.848193 44 H 3.264339 3.970948 4.034995 10.905918 4.128838 45 H 2.521806 4.196689 2.733854 9.136870 3.756414 46 H 5.583598 6.871994 2.968305 9.612866 6.585092 47 H 6.623977 7.853687 3.464484 10.531315 7.699994 48 H 6.029571 6.830816 4.169376 11.308682 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956867 2.518774 1.506667 2.483359 17 C 7.216322 4.762551 4.810556 3.914175 4.677911 18 C 6.681231 4.355771 4.268530 3.669721 4.344233 19 C 10.415504 8.933363 8.936734 8.922448 9.254765 20 C 7.408751 5.334217 5.287058 4.936520 5.475378 21 C 8.397891 6.367195 6.524126 6.143333 6.765163 22 C 9.284917 7.447079 7.593972 7.342798 7.879498 23 C 9.286149 7.636803 7.628245 7.536890 7.918274 24 C 8.403518 6.804595 6.607670 6.599924 6.859339 25 C 7.418964 5.607453 5.350695 5.237018 5.548701 26 C 3.205140 2.506589 1.523979 2.531173 3.006434 27 C 3.593371 3.568862 2.536984 3.623738 3.675333 28 C 4.221540 4.698874 3.806982 4.768853 4.683667 29 C 4.521235 5.054501 4.348131 5.121317 5.137273 30 C 4.213672 4.367949 3.843129 4.414486 4.679721 31 C 3.557994 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538034 4.810385 5.840133 34 H 4.350119 2.645669 1.931017 2.509189 3.071333 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138753 5.719083 5.868504 4.950108 5.679102 37 H 8.633189 6.514453 6.807177 6.304191 7.042457 38 H 10.123799 8.306774 8.554072 8.274225 8.860566 39 H 8.658532 7.269079 6.956824 7.080161 7.202001 40 H 6.865664 5.127008 4.638791 4.612711 4.771564 41 H 3.907221 3.820870 2.739721 3.875050 3.818979 42 H 5.344873 6.099527 5.431068 6.173096 6.106333 43 H 4.866549 5.044453 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001798 4.198311 2.769945 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319311 6.777349 27 C 4.886683 7.252463 6.585222 10.595949 7.417493 28 C 6.136733 8.537698 7.935275 11.943188 8.798843 29 C 6.574812 8.974352 8.560526 12.967556 9.573614 30 C 5.854530 8.179448 7.946960 12.750075 9.092423 31 C 4.506643 6.814086 6.585689 11.490383 7.752085 32 H 6.803344 8.041405 7.146012 9.020392 7.254926 33 H 5.688016 7.593431 7.199363 11.312036 8.078413 34 H 2.488811 4.244435 3.228608 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734851 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776327 4.027458 2.685803 4.597540 2.150716 41 H 4.924846 7.180330 6.336996 9.863353 6.983875 42 H 7.639942 10.041094 9.638631 13.992613 10.647017 43 H 6.488369 8.720211 8.631104 13.624536 9.850647 44 H 3.342807 5.069542 4.941393 9.816877 6.063091 45 H 2.571803 3.923433 3.505989 8.053154 4.429679 46 H 2.756897 4.791143 4.174000 8.553696 5.068461 47 H 2.695053 4.494732 4.395786 9.426814 5.581140 48 H 3.437681 5.711746 5.399110 10.229146 6.520896 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086513 9.048288 7.955110 6.740181 27 C 8.738877 9.656880 9.422247 8.215533 7.123207 28 C 10.120789 11.042759 10.790442 9.565371 8.493535 29 C 10.854715 11.875763 11.752168 10.585387 9.433410 30 C 10.305482 11.423931 11.461637 10.391006 9.153368 31 C 8.942551 10.082160 10.175557 9.153897 7.886951 32 H 8.055112 8.510767 8.220229 7.432514 6.915452 33 H 9.090210 10.064955 10.129843 9.235390 8.168686 34 H 5.154726 6.041339 5.872644 4.756465 3.573454 35 H 6.798245 8.069777 8.394588 7.545733 6.169671 36 H 2.924834 4.245394 5.261212 5.280068 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761530 7.499743 6.508677 42 H 11.934007 12.945453 12.795729 11.609571 10.477827 43 H 11.013547 12.184052 12.307451 11.285939 10.016279 44 H 7.009728 8.170518 8.489869 7.732979 6.498100 45 H 5.365026 6.456337 6.741796 6.029335 4.846854 46 H 6.425253 7.410911 7.280185 6.125128 4.893744 47 H 6.780482 7.934145 8.075832 7.110688 5.798438 48 H 7.825594 8.926424 8.915797 7.805228 6.523416 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462894 6.244193 7.014375 7.069420 33 H 3.045277 3.540230 3.908251 3.884757 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066062 36 H 7.287355 8.326456 9.605251 10.008533 9.167158 37 H 8.326589 9.166109 10.530095 11.147942 10.474989 38 H 10.060466 10.675847 12.061966 12.863585 12.365142 39 H 8.191655 8.269835 9.571522 10.685955 10.631865 40 H 5.930664 6.197880 7.548667 8.540469 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035295 45 H 3.457257 4.471175 5.688345 6.113845 5.417631 46 H 3.347400 3.694107 4.800148 5.516442 5.289835 47 H 4.007579 4.730947 5.656624 5.990080 5.435396 48 H 2.667838 3.178191 3.938667 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967831 4.926362 0.000000 35 H 2.796748 7.125200 4.719857 3.514823 0.000000 36 H 7.805881 8.862607 8.517769 5.285141 5.201968 37 H 9.093476 8.520066 9.255177 5.683764 6.805543 38 H 11.009754 9.279366 10.905211 7.065392 8.938873 39 H 9.467439 7.467867 9.521416 5.037095 8.088460 40 H 7.143385 6.521205 7.581850 2.782693 5.628297 41 H 3.371846 5.124630 4.129528 3.185816 4.516368 42 H 3.388286 7.772677 4.646771 6.937084 6.028552 43 H 2.134559 7.862613 3.941952 6.556737 4.534208 44 H 2.799892 5.165123 2.693943 3.631329 2.579787 45 H 4.099205 4.604732 3.798467 2.526327 3.094646 46 H 4.288397 7.320205 6.177634 2.623574 3.062939 47 H 4.441999 8.546111 6.759280 3.893374 2.514761 48 H 3.111584 7.776573 5.647249 3.725135 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866398 10.171775 7.449327 5.535832 42 H 11.070745 12.231026 13.937620 11.671125 9.565557 43 H 9.656040 11.097358 13.092053 11.581045 9.260709 44 H 5.955535 7.009237 8.973132 8.261377 6.070402 45 H 4.829125 5.474901 7.277790 6.601059 4.538398 46 H 5.804352 6.860892 8.438111 6.353256 4.009149 47 H 5.388520 6.968768 8.867407 7.527454 5.133010 48 H 6.710713 8.105401 9.918121 8.070714 5.680594 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966880 4.506965 0.000000 45 H 4.552394 7.169271 6.066825 1.778052 0.000000 46 H 3.522593 6.479429 6.126631 4.755405 4.377773 47 H 4.895918 6.910540 6.020040 4.915170 4.848636 48 H 3.518307 5.183454 4.621832 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902587075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000004 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000002953 -0.000001217 2 9 -0.000000983 -0.000001303 -0.000000256 3 9 0.000001013 0.000002858 0.000000893 4 8 0.000000408 0.000000831 0.000000272 5 7 -0.000001995 0.000000621 0.000000962 6 7 -0.000002152 0.000001521 0.000001077 7 7 -0.000002744 0.000002169 0.000001662 8 7 0.000000613 -0.000000848 -0.000000542 9 7 0.000001319 0.000001243 0.000000186 10 6 -0.000002601 0.000002194 0.000001647 11 6 -0.000002574 0.000001148 0.000001235 12 6 -0.000001337 -0.000000232 0.000000279 13 6 -0.000000111 -0.000000004 0.000000017 14 6 0.000000519 -0.000001068 -0.000000609 15 6 0.000001820 -0.000000870 -0.000000872 16 6 0.000000496 -0.000001557 -0.000000703 17 6 0.000000144 -0.000002626 -0.000001111 18 6 0.000000450 -0.000001472 -0.000000811 19 6 0.000001050 0.000000839 -0.000000086 20 6 0.000000614 -0.000000911 -0.000000555 21 6 0.000000177 -0.000001434 -0.000000580 22 6 0.000000431 -0.000000910 -0.000000464 23 6 0.000001002 0.000000193 -0.000000153 24 6 0.000001378 0.000000739 -0.000000015 25 6 0.000001247 0.000000173 -0.000000293 26 6 -0.000000021 0.000000382 0.000000152 27 6 0.000000470 0.000001467 0.000000473 28 6 0.000000529 0.000001829 0.000000590 29 6 0.000000061 0.000001159 0.000000461 30 6 -0.000000434 0.000000096 0.000000148 31 6 -0.000000460 -0.000000302 0.000000019 32 1 -0.000002791 0.000002931 0.000001968 33 1 -0.000002602 0.000000827 0.000001007 34 1 0.000000519 0.000000545 0.000000072 35 1 0.000000123 -0.000001753 -0.000000749 36 1 0.000000039 -0.000003276 -0.000001343 37 1 -0.000000285 -0.000002254 -0.000000860 38 1 0.000000037 -0.000001276 -0.000000549 39 1 0.000001831 0.000001599 0.000000129 40 1 0.000001517 0.000000593 -0.000000191 41 1 0.000000852 0.000002001 0.000000590 42 1 0.000000112 0.000001480 0.000000578 43 1 -0.000000815 -0.000000463 0.000000035 44 1 -0.000001844 -0.000000909 0.000000139 45 1 -0.000001493 -0.000000567 0.000000157 46 1 0.000002252 -0.000000203 -0.000000703 47 1 0.000002276 -0.000001627 -0.000001301 48 1 0.000001926 -0.000000618 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 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= -1.04D-10 DEPred=-6.30D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.12927026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78783 0.21217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 0.00000 -0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 -0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 -0.00000 0.00000 -0.00000 2.64648 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 -0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86736 0.00000 -0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 -0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A38 1.89380 -0.00000 -0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10942 0.00000 -0.00000 0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 0.00000 2.24753 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 0.00000 2.10521 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 0.00000 -0.00000 0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 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0.00037 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.182678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.947835 6.665233 2 9 0 -2.011085 10.803290 2.889617 3 9 0 2.350932 9.528683 -0.056991 4 8 0 1.107015 8.410703 4.442774 5 7 0 1.133991 11.171125 5.057320 6 7 0 2.182983 10.901973 5.860198 7 7 0 2.700890 12.556637 4.412174 8 7 0 -0.483138 7.355953 6.490740 9 7 0 3.712760 4.224470 12.038971 10 6 0 3.095339 11.756942 5.438413 11 6 0 1.461341 12.153710 4.199000 12 6 0 -0.086782 10.393097 5.138054 13 6 0 -0.044953 9.172883 4.182940 14 6 0 -1.330283 8.308142 4.366303 15 6 0 -1.303732 7.079561 3.447144 16 6 0 -1.463340 7.861025 5.798933 17 6 0 -2.194666 7.256147 8.036032 18 6 0 -0.876019 7.013162 7.769761 19 6 0 2.938085 4.697824 11.320202 20 6 0 0.107445 6.424295 8.696809 21 6 0 -0.143014 6.371708 10.074293 22 6 0 0.779588 5.803399 10.938319 23 6 0 1.975742 5.285390 10.427481 24 6 0 2.242375 5.339988 9.055137 25 6 0 1.310131 5.907387 8.199180 26 6 0 0.061343 9.664370 2.744311 27 6 0 1.175570 9.352826 1.966134 28 6 0 1.266263 9.841963 0.672078 29 6 0 0.287214 10.640515 0.103484 30 6 0 -0.829293 10.957350 0.870822 31 6 0 -0.919826 10.467437 2.162858 32 1 0 4.075949 11.809887 5.889640 33 1 0 0.773213 12.537886 3.458349 34 1 0 0.973108 7.974696 5.303978 35 1 0 -2.195471 8.928507 4.118932 36 1 0 -2.751166 7.051739 8.938623 37 1 0 -1.057107 6.792189 10.479412 38 1 0 0.584363 5.765825 12.003944 39 1 0 3.171335 4.937241 8.667597 40 1 0 1.505757 5.947149 7.133916 41 1 0 1.965752 8.735906 2.374021 42 1 0 0.400656 11.001991 -0.911400 43 1 0 -1.628459 11.578199 0.483457 44 1 0 -0.935170 11.038186 4.903916 45 1 0 -0.171147 10.053148 6.171763 46 1 0 -0.415888 6.478991 3.655733 47 1 0 -2.191673 6.465498 3.611389 48 1 0 -1.283266 7.386186 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828568 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455315 3.837414 5.507699 2.828131 0.000000 6 N 5.988016 5.140457 6.076781 3.061572 1.348124 7 N 7.641805 5.253105 5.409660 4.441862 2.188842 8 N 2.555499 5.214100 7.458250 2.799152 4.384671 9 N 9.343796 12.639381 13.277860 9.056305 10.180841 10 C 7.260722 5.786310 5.976517 4.017717 2.082138 11 C 6.583817 3.949159 5.078937 3.767635 1.345119 12 C 4.072385 2.987753 5.803288 2.416289 1.449873 13 C 4.022141 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723336 3.831102 5.624387 2.928296 5.027530 16 C 1.734084 4.173855 7.184818 2.957708 4.272339 17 C 1.716941 6.253120 9.556354 5.014539 5.939675 18 C 2.539520 6.282456 8.831710 4.117570 5.355944 19 C 8.188670 11.525874 12.374267 8.027285 9.185972 20 C 3.984497 7.575437 9.555076 4.800185 6.068944 21 C 4.696626 8.645703 10.900880 6.118340 7.059403 22 C 6.071652 9.877670 11.715106 7.006950 7.970209 23 C 6.755329 10.156840 11.316822 6.807275 8.011807 24 C 6.293538 9.271097 10.029349 5.656168 7.156341 25 C 4.977572 7.949327 9.075319 4.518676 6.132637 26 C 5.240886 2.369221 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584160 29 C 7.801993 3.615414 2.349650 4.947077 5.053620 30 C 6.869146 2.344334 3.607736 4.795158 4.628926 31 C 5.549271 1.353449 4.062862 3.679165 3.618183 32 H 8.066229 6.860420 6.598636 4.739456 3.123442 33 H 6.731426 3.329354 4.888980 4.256073 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209966 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452788 7.156278 10.634272 6.078240 6.865005 37 H 4.417689 8.637360 11.406968 6.613925 7.305824 38 H 6.771035 10.732351 12.757195 8.027443 8.819010 39 H 7.120634 9.728980 9.893070 5.845980 7.486400 40 H 4.918573 7.346044 8.077800 3.670196 5.633861 41 H 6.582425 4.511668 2.585862 2.263387 3.717824 42 H 8.834452 4.505964 2.589252 5.990066 6.015979 43 H 7.292115 2.556657 4.508675 5.761253 5.358830 44 H 4.094469 2.295685 6.139029 3.359589 2.079094 45 H 3.531346 3.836739 6.740424 2.705683 2.048228 46 H 4.207430 4.672382 5.544388 2.582668 5.136409 47 H 3.481129 4.401136 6.593586 3.918720 5.940849 48 H 4.619310 3.528039 4.881540 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481076 6.442483 0.000000 9 N 9.225319 11.340940 7.628539 0.000000 10 C 1.319571 1.359510 5.769021 10.034277 0.000000 11 C 2.201634 1.320710 5.661409 11.375715 2.088905 12 C 2.435627 3.602626 3.348299 10.005556 3.475080 13 C 3.281257 4.363713 2.969710 10.016208 4.256174 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853221 3.164371 10.350663 6.722714 16 C 4.748346 6.427494 1.301726 8.885641 6.007471 17 C 6.098370 8.074281 2.308077 7.753211 7.415453 18 C 5.303469 7.402552 1.381215 6.860018 6.611378 19 C 8.298994 10.466043 6.487998 1.157935 9.189740 20 C 5.692436 7.917681 2.466479 5.385868 6.926889 21 C 6.610005 8.854419 3.731793 4.830898 7.808909 22 C 7.331595 9.585832 4.877074 3.508269 8.429492 23 C 7.242171 9.464713 5.082445 2.596090 8.247744 24 C 6.414581 8.593449 4.250726 3.508515 7.415223 25 C 5.583780 7.777412 2.869307 4.832063 6.710148 26 C 3.967590 4.256076 4.434070 11.371722 4.565324 27 C 4.310275 4.309770 5.216405 11.584447 4.639183 28 C 5.374066 4.839001 6.564867 12.913087 5.452579 29 C 6.066469 5.297373 7.223492 13.976976 6.131349 30 C 5.828443 5.249866 6.683814 13.809036 6.074947 31 C 4.846294 4.746974 5.348139 12.568735 5.339816 32 H 2.099642 2.152052 6.401885 9.771629 1.080743 33 H 3.229944 2.150831 6.134024 12.303695 3.150048 34 H 3.215919 4.977422 1.977852 8.181077 4.339047 35 H 5.108565 6.101120 3.321217 10.943590 6.142781 36 H 6.974728 8.973157 3.350915 7.706358 8.280823 37 H 6.980376 9.174027 4.069001 5.637113 8.203855 38 H 8.165858 10.403355 5.836393 3.487674 9.236054 39 H 6.666061 8.739859 4.893265 3.488172 7.545974 40 H 5.160550 7.247175 2.520735 5.647836 6.257411 41 H 4.110044 4.392321 4.984847 10.808161 4.448947 42 H 7.002944 6.004035 8.298575 14.987225 6.939121 43 H 6.625233 5.927514 7.431458 14.701559 6.848197 44 H 3.264339 3.970949 4.034995 10.905916 4.128838 45 H 2.521805 4.196689 2.733852 9.136867 3.756414 46 H 5.583598 6.871993 2.968307 9.612870 6.585092 47 H 6.623977 7.853687 3.464486 10.531319 7.699993 48 H 6.029573 6.830817 4.169377 11.308685 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339837 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518774 1.506667 2.483359 17 C 7.216324 4.762553 4.810557 3.914175 4.677910 18 C 6.681229 4.355771 4.268530 3.669722 4.344234 19 C 10.415495 8.933360 8.936732 8.922448 9.254768 20 C 7.408747 5.334216 5.287057 4.936520 5.475380 21 C 8.397892 6.367197 6.524128 6.143333 6.765163 22 C 9.284916 7.447080 7.593973 7.342798 7.879499 23 C 9.286141 7.636801 7.628243 7.536890 7.918276 24 C 8.403505 6.804589 6.607666 6.599924 6.859342 25 C 7.418952 5.607446 5.350691 5.237018 5.548704 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593370 3.568862 2.536984 3.623738 3.675332 28 C 4.221541 4.698874 3.806982 4.768852 4.683666 29 C 4.521237 5.054501 4.348131 5.121317 5.137272 30 C 4.213674 4.367948 3.843129 4.414486 4.679720 31 C 3.557997 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538033 4.810386 5.840132 34 H 4.350116 2.645669 1.931017 2.509189 3.071335 35 H 4.876538 2.762283 2.165304 1.092975 2.159884 36 H 8.138756 5.719086 5.868505 4.950108 5.679101 37 H 8.633195 6.514459 6.807181 6.304192 7.042457 38 H 10.123800 8.306777 8.554074 8.274226 8.860566 39 H 8.658514 7.269069 6.956818 7.080160 7.202006 40 H 6.865647 5.126998 4.638784 4.612710 4.771569 41 H 3.907220 3.820871 2.739721 3.875050 3.818978 42 H 5.344875 6.099527 5.431068 6.173096 6.106332 43 H 4.866552 5.044453 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001797 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758706 10.319309 6.777348 27 C 4.886683 7.252463 6.585221 10.595947 7.417492 28 C 6.136733 8.537698 7.935275 11.943186 8.798842 29 C 6.574812 8.974352 8.560526 12.967554 9.573613 30 C 5.854530 8.179449 7.946960 12.750073 9.092423 31 C 4.506643 6.814087 6.585689 11.490381 7.752084 32 H 6.803342 8.041403 7.146007 9.020376 7.254918 33 H 5.688017 7.593435 7.199362 11.312028 8.078410 34 H 2.488811 4.244435 3.228607 7.126989 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685803 4.597539 2.150716 41 H 4.924846 7.180329 6.336995 9.863351 6.983874 42 H 7.639942 10.041094 9.638631 13.992610 10.647016 43 H 6.488369 8.720213 8.631104 13.624534 9.850647 44 H 3.342809 5.069546 4.941395 9.816875 6.063092 45 H 2.571803 3.923435 3.505989 8.053151 4.429678 46 H 2.756897 4.791142 4.174001 8.553699 5.068463 47 H 2.695053 4.494730 4.395786 9.426817 5.581141 48 H 3.437681 5.711745 5.399111 10.229149 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086514 9.048287 7.955106 6.740177 27 C 8.738878 9.656880 9.422245 8.215529 7.123203 28 C 10.120790 11.042760 10.790440 9.565367 8.493531 29 C 10.854716 11.875764 11.752166 10.585383 9.433406 30 C 10.305483 11.423931 11.461636 10.391002 9.153365 31 C 8.942553 10.082161 10.175555 9.153893 7.886948 32 H 8.055108 8.510761 8.220215 7.432493 6.915434 33 H 9.090212 10.064954 10.129836 9.235378 8.168676 34 H 5.154727 6.041339 5.872642 4.756461 3.573450 35 H 6.798245 8.069777 8.394588 7.545732 6.169670 36 H 2.924833 4.245393 5.261212 5.280069 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129828 8.761528 7.499739 6.508673 42 H 11.934008 12.945453 12.795727 11.609568 10.477823 43 H 11.013548 12.184052 12.307450 11.285935 10.016276 44 H 7.009732 8.170521 8.489867 7.732974 6.498095 45 H 5.365029 6.456339 6.741794 6.029329 4.846848 46 H 6.425254 7.410913 7.280188 6.125133 4.893749 47 H 6.780482 7.934145 8.075835 7.110693 5.798443 48 H 7.825595 8.926425 8.915799 7.805232 6.523419 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532938 5.462897 6.244198 7.014381 7.069424 33 H 3.045276 3.540227 3.908248 3.884756 3.429493 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287355 8.326456 9.605251 10.008534 9.167159 37 H 8.326592 9.166112 10.530098 11.147945 10.474992 38 H 10.060468 10.675849 12.061968 12.863587 12.365144 39 H 8.191649 8.269829 9.571516 10.685950 10.631860 40 H 5.930657 6.197873 7.548661 8.540463 8.353498 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990768 4.917897 4.969559 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347399 3.694105 4.800147 5.516440 5.289833 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280926 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375644 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967828 4.926359 0.000000 35 H 2.796749 7.125200 4.719860 3.514823 0.000000 36 H 7.805882 8.862606 8.517773 5.285141 5.201968 37 H 9.093479 8.520068 9.255184 5.683767 6.805544 38 H 11.009756 9.279363 10.905213 7.065393 8.938873 39 H 9.467433 7.467840 9.521400 5.037089 8.088459 40 H 7.143380 6.521181 7.581836 2.782685 5.628296 41 H 3.371846 5.124633 4.129524 3.185817 4.516368 42 H 3.388286 7.772684 4.646771 6.937084 6.028553 43 H 2.134559 7.862618 3.941955 6.556737 4.534209 44 H 2.799891 5.165123 2.693944 3.631329 2.579788 45 H 4.099204 4.604731 3.798467 2.526328 3.094644 46 H 4.288395 7.320204 6.177632 2.623576 3.062939 47 H 4.441999 8.546111 6.759280 3.893376 2.514761 48 H 3.111583 7.776574 5.647248 3.725137 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304611 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479162 0.000000 41 H 8.257102 8.866401 10.171776 7.449321 5.535825 42 H 11.070746 12.231029 13.937621 11.671119 9.565551 43 H 9.656041 11.097362 13.092055 11.581040 9.260704 44 H 5.955540 7.009245 8.973136 8.261369 6.070394 45 H 4.829127 5.474908 7.277793 6.601051 4.538388 46 H 5.804351 6.860892 8.438112 6.353262 4.009155 47 H 5.388518 6.968766 8.867406 7.527461 5.133018 48 H 6.710712 8.105401 9.918122 8.070718 5.680598 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966879 4.506963 0.000000 45 H 4.552395 7.169271 6.066825 1.778052 0.000000 46 H 3.522592 6.479427 6.126629 4.755405 4.377773 47 H 4.895918 6.910539 6.020040 4.915170 4.848636 48 H 3.518307 5.183453 4.621831 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358852 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903612898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2360 99. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000002896 -0.000001168 2 9 -0.000001011 -0.000001320 -0.000000281 3 9 0.000001015 0.000002872 0.000000902 4 8 0.000000421 0.000000888 0.000000240 5 7 -0.000001895 0.000000625 0.000001088 6 7 -0.000002137 0.000001456 0.000000896 7 7 -0.000002746 0.000002279 0.000001735 8 7 0.000000562 -0.000000921 -0.000000584 9 7 0.000001280 0.000001225 0.000000154 10 6 -0.000002649 0.000002140 0.000001722 11 6 -0.000002703 0.000001048 0.000001161 12 6 -0.000001273 -0.000000184 0.000000279 13 6 -0.000000111 -0.000000023 0.000000030 14 6 0.000000534 -0.000001096 -0.000000632 15 6 0.000001825 -0.000000878 -0.000000872 16 6 0.000000551 -0.000001589 -0.000000636 17 6 0.000000089 -0.000002602 -0.000001082 18 6 0.000000425 -0.000001404 -0.000000930 19 6 0.000000988 0.000000901 -0.000000138 20 6 0.000000615 -0.000000909 -0.000000518 21 6 0.000000212 -0.000001393 -0.000000489 22 6 0.000000563 -0.000000909 -0.000000521 23 6 0.000001027 0.000000169 -0.000000129 24 6 0.000001321 0.000000685 0.000000097 25 6 0.000001325 0.000000080 -0.000000313 26 6 0.000000014 0.000000384 0.000000154 27 6 0.000000487 0.000001468 0.000000472 28 6 0.000000527 0.000001822 0.000000596 29 6 0.000000079 0.000001156 0.000000456 30 6 -0.000000458 0.000000082 0.000000155 31 6 -0.000000463 -0.000000261 0.000000021 32 1 -0.000002772 0.000002937 0.000001970 33 1 -0.000002612 0.000000854 0.000000991 34 1 0.000000482 0.000000547 0.000000083 35 1 0.000000114 -0.000001739 -0.000000748 36 1 0.000000042 -0.000003265 -0.000001350 37 1 -0.000000271 -0.000002202 -0.000000859 38 1 0.000000047 -0.000001225 -0.000000558 39 1 0.000001785 0.000001554 0.000000116 40 1 0.000001491 0.000000556 -0.000000206 41 1 0.000000852 0.000002015 0.000000590 42 1 0.000000112 0.000001480 0.000000574 43 1 -0.000000822 -0.000000473 0.000000031 44 1 -0.000001854 -0.000000916 0.000000137 45 1 -0.000001482 -0.000000568 0.000000155 46 1 0.000002249 -0.000000198 -0.000000703 47 1 0.000002271 -0.000001628 -0.000001296 48 1 0.000001931 -0.000000624 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000067 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= 2.41D-11 DEPred=-4.18D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.80382831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.613553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962998 7.947878 6.665247 2 9 0 -2.011086 10.803272 2.889607 3 9 0 2.350957 9.528695 -0.056977 4 8 0 1.107028 8.410717 4.442786 5 7 0 1.133966 11.171153 5.057314 6 7 0 2.182978 10.902010 5.860168 7 7 0 2.700828 12.556702 4.412157 8 7 0 -0.483132 7.355939 6.490739 9 7 0 3.712731 4.224394 12.038960 10 6 0 3.095311 11.757001 5.438378 11 6 0 1.461282 12.153755 4.198999 12 6 0 -0.086790 10.393102 5.138055 13 6 0 -0.044946 9.172885 4.182945 14 6 0 -1.330269 8.308134 4.366304 15 6 0 -1.303699 7.079546 3.447153 16 6 0 -1.463330 7.861026 5.798936 17 6 0 -2.194651 7.256187 8.036047 18 6 0 -0.876011 7.013170 7.769767 19 6 0 2.938062 4.697764 11.320194 20 6 0 0.107446 6.424287 8.696812 21 6 0 -0.142985 6.371754 10.074304 22 6 0 0.779609 5.803428 10.938325 23 6 0 1.975728 5.285348 10.427477 24 6 0 2.242334 5.339894 9.055126 25 6 0 1.310098 5.907310 8.199172 26 6 0 0.061353 9.664370 2.744314 27 6 0 1.175587 9.352834 1.966143 28 6 0 1.266281 9.841967 0.672086 29 6 0 0.287228 10.640509 0.103485 30 6 0 -0.829286 10.957335 0.870816 31 6 0 -0.919820 10.467426 2.162854 32 1 0 4.075928 11.809958 5.889588 33 1 0 0.773134 12.537930 3.458367 34 1 0 0.973118 7.974701 5.303985 35 1 0 -2.195460 8.928488 4.118922 36 1 0 -2.751147 7.051796 8.938644 37 1 0 -1.057050 6.792292 10.479428 38 1 0 0.584406 5.765896 12.003957 39 1 0 3.171267 4.937092 8.667578 40 1 0 1.505702 5.947031 7.133902 41 1 0 1.965772 8.735922 2.374037 42 1 0 0.400671 11.001981 -0.911399 43 1 0 -1.628456 11.578175 0.483446 44 1 0 -0.935192 11.038174 4.903920 45 1 0 -0.171145 10.053152 6.171765 46 1 0 -0.415850 6.478987 3.655754 47 1 0 -2.191635 6.465476 3.611397 48 1 0 -1.283228 7.386164 2.398977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828548 0.000000 3 F 8.713518 5.416117 0.000000 4 O 4.660330 4.226029 4.800531 0.000000 5 N 5.455279 3.837401 5.507695 2.828140 0.000000 6 N 5.987998 5.140443 6.076744 3.061565 1.348124 7 N 7.641767 5.253077 5.409657 4.441883 2.188842 8 N 2.555500 5.214106 7.458252 2.799157 4.384698 9 N 9.343794 12.639398 13.277866 9.056315 10.180907 10 C 7.260698 5.786288 5.976482 4.017722 2.082139 11 C 6.583771 3.949134 5.078956 3.767660 1.345119 12 C 4.072347 2.987754 5.803289 2.416288 1.449872 13 C 4.022127 2.862969 4.883020 1.405511 2.479401 14 C 2.842663 2.978231 5.882738 2.440654 3.840160 15 C 3.723359 3.831108 5.624390 2.928294 5.027532 16 C 1.734083 4.173853 7.184819 2.957709 4.272340 17 C 1.716941 6.253108 9.556353 5.014534 5.939656 18 C 2.539519 6.282454 8.831710 4.117570 5.355953 19 C 8.188669 11.525889 12.374272 8.027295 9.186033 20 C 3.984497 7.575442 9.555078 4.800189 6.068973 21 C 4.696627 8.645694 10.900866 6.118325 7.059393 22 C 6.071653 9.877666 11.715094 7.006939 7.970216 23 C 6.755328 10.156853 11.316826 6.807283 8.011861 24 C 6.293536 9.271123 10.029371 5.656197 7.156436 25 C 4.977569 7.949351 9.075340 4.518708 6.132727 26 C 5.240874 2.369222 3.620487 2.355820 2.961564 27 C 6.417427 3.620973 2.346366 2.650668 3.586552 28 C 7.575774 4.072179 1.343947 4.036336 4.584153 29 C 7.801984 3.615414 2.349650 4.947077 5.053610 30 C 6.869133 2.344334 3.607736 4.795158 4.628914 31 C 5.549257 1.353449 4.062862 3.679165 3.618172 32 H 8.066213 6.860397 6.598584 4.739456 3.123442 33 H 6.731370 3.329325 4.889034 4.256107 2.134223 34 H 4.164945 4.768177 5.749195 0.974528 3.209988 35 H 2.834516 2.249450 6.202281 3.358483 4.122524 36 H 2.452789 7.156264 10.634270 6.078234 6.864979 37 H 4.417691 8.637334 11.406939 6.613894 7.305772 38 H 6.771037 10.732339 12.757174 8.027423 8.818995 39 H 7.120630 9.729019 9.893108 5.846026 7.486529 40 H 4.918568 7.346082 8.077841 3.670258 5.633991 41 H 6.582422 4.511668 2.585862 2.263387 3.717825 42 H 8.834444 4.505964 2.589251 5.990066 6.015968 43 H 7.292100 2.556656 4.508675 5.761253 5.358816 44 H 4.094411 2.295689 6.139039 3.359589 2.079093 45 H 3.531310 3.836747 6.740421 2.705677 2.048229 46 H 4.207453 4.672387 5.544395 2.582666 5.136412 47 H 3.481166 4.401142 6.593589 3.918718 5.940850 48 H 4.619331 3.528048 4.881542 3.307596 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481114 6.442518 0.000000 9 N 9.225409 11.341050 7.628538 0.000000 10 C 1.319571 1.359510 5.769061 10.034394 0.000000 11 C 2.201634 1.320710 5.661436 11.375797 2.088905 12 C 2.435627 3.602625 3.348312 10.005588 3.475080 13 C 3.281249 4.363717 2.969717 10.016220 4.256170 14 C 4.615488 5.856806 2.477406 10.048802 5.712249 15 C 5.708834 6.853226 3.164354 10.350633 6.722711 16 C 4.748357 6.427499 1.301726 8.885640 6.007481 17 C 6.098370 8.074265 2.308077 7.753208 7.415451 18 C 5.303495 7.402572 1.381215 6.860017 6.611407 19 C 8.299079 10.466144 6.487997 1.157935 9.189849 20 C 5.692485 7.917728 2.466479 5.385866 6.926945 21 C 6.610013 8.854420 3.731790 4.830898 7.808922 22 C 7.331621 9.585857 4.877072 3.508269 8.429527 23 C 7.242248 9.464799 5.082445 2.596089 8.247840 24 C 6.414704 8.593585 4.250728 3.508514 7.415370 25 C 5.583895 7.777533 2.869311 4.832062 6.710280 26 C 3.967567 4.256068 4.434075 11.371734 4.565303 27 C 4.310245 4.309770 5.216408 11.584456 4.639157 28 C 5.374031 4.838991 6.564869 12.913096 5.452545 29 C 6.066436 5.297350 7.223494 13.976987 6.131311 30 C 5.828416 5.249836 6.683817 13.809049 6.074912 31 C 4.846272 4.746950 5.348144 12.568749 5.339789 32 H 2.099642 2.152052 6.401929 9.771769 1.080743 33 H 3.229944 2.150831 6.134045 12.303767 3.150048 34 H 3.215935 4.977456 1.977857 8.181086 4.339074 35 H 5.108566 6.101112 3.321219 10.943593 6.142777 36 H 6.974723 8.973133 3.350915 7.706354 8.280815 37 H 6.980339 9.173977 4.068995 5.637113 8.203818 38 H 8.165858 10.403351 5.836389 3.487674 9.236060 39 H 6.666222 8.740045 4.893269 3.488171 7.546169 40 H 5.160709 7.247342 2.520743 5.647836 6.257588 41 H 4.110015 4.392334 4.984850 10.808167 4.448928 42 H 7.002909 6.004010 8.298578 14.987236 6.939079 43 H 6.625207 5.927477 7.431461 14.701574 6.848161 44 H 3.264343 3.970944 4.034998 10.905942 4.128839 45 H 2.521814 4.196691 2.733868 9.136897 3.756420 46 H 5.583591 6.872005 2.968285 9.612831 6.585092 47 H 6.623975 7.853690 3.464465 10.531278 7.699993 48 H 6.029561 6.830817 4.169363 11.308654 6.893025 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339845 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827348 3.914034 2.551062 1.534591 0.000000 16 C 5.435134 2.956862 2.518773 1.506667 2.483359 17 C 7.216298 4.762528 4.810547 3.914175 4.677921 18 C 6.681238 4.355768 4.268528 3.669720 4.344227 19 C 10.415570 8.933390 8.936743 8.922445 9.254739 20 C 7.408778 5.334226 5.287061 4.936518 5.475364 21 C 8.397882 6.367177 6.524114 6.143328 6.765157 22 C 9.284926 7.447072 7.593965 7.342793 7.879487 23 C 9.286205 7.636826 7.628253 7.536887 7.918251 24 C 8.403614 6.804644 6.607695 6.599924 6.859308 25 C 7.419051 5.607500 5.350720 5.237019 5.548671 26 C 3.205144 2.506590 1.523980 2.531173 3.006437 27 C 3.593387 3.568862 2.536984 3.623739 3.675335 28 C 4.221552 4.698875 3.806982 4.768853 4.683670 29 C 4.521234 5.054503 4.348132 5.121317 5.137277 30 C 4.213660 4.367950 3.843130 4.414486 4.679725 31 C 3.557983 3.090516 2.553822 3.112266 3.643421 32 H 3.132516 4.460998 5.181543 6.618922 7.568531 33 H 1.081515 2.856766 3.538049 4.810387 5.840146 34 H 4.350148 2.645675 1.931018 2.509186 3.071322 35 H 4.876528 2.762284 2.165304 1.092975 2.159884 36 H 8.138721 5.719056 5.868494 4.950109 5.679115 37 H 8.633138 6.514408 6.807150 6.304183 7.042460 38 H 10.123785 8.306753 8.554057 8.274219 8.860558 39 H 8.658665 7.269148 6.956860 7.080163 7.201962 40 H 6.865788 5.127083 4.638835 4.612715 4.771524 41 H 3.907247 3.820870 2.739721 3.875050 3.818979 42 H 5.344872 6.099529 5.431069 6.173096 6.106337 43 H 4.866530 5.044454 4.688200 5.085142 5.396915 44 H 2.735786 1.091203 2.188983 2.810380 4.234230 45 H 3.311972 1.091439 2.178578 2.765565 4.189095 46 H 6.001811 4.198308 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092011 48 H 5.788121 4.239775 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608774 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227931 0.000000 21 C 4.715931 3.024243 2.501926 3.721202 1.401056 22 C 5.973090 4.402267 3.774165 2.455043 2.421084 23 C 6.315428 5.195691 4.263943 1.438154 2.789777 24 C 5.539930 4.939387 3.765114 2.454975 2.421166 25 C 4.155724 3.758902 2.487245 3.722103 1.400458 26 C 3.861013 6.236292 5.758705 10.319320 6.777352 27 C 4.886683 7.252459 6.585220 10.595955 7.417494 28 C 6.136733 8.537694 7.935274 11.943194 8.798844 29 C 6.574811 8.974347 8.560525 12.967564 9.573616 30 C 5.854529 8.179441 7.946958 12.750084 9.092426 31 C 4.506642 6.814077 6.585687 11.490394 7.752088 32 H 6.803357 8.041411 7.146044 9.020506 7.254985 33 H 5.688010 7.593399 7.199362 11.312093 8.078433 34 H 2.488810 4.244430 3.228607 7.126998 3.829419 35 H 2.120834 4.259162 4.328748 9.803592 5.703638 36 H 3.488709 1.079882 2.209955 6.601542 2.936632 37 H 4.818119 2.734858 2.724671 4.588557 2.160833 38 H 6.861856 5.068375 4.649395 2.673600 3.405609 39 H 6.185304 5.879635 4.636445 2.673581 3.405819 40 H 3.776329 4.027452 2.685802 4.597539 2.150716 41 H 4.924847 7.180327 6.336995 9.863356 6.983876 42 H 7.639941 10.041089 9.638630 13.992619 10.647018 43 H 6.488366 8.720203 8.631102 13.624546 9.850650 44 H 3.342791 5.069505 4.941380 9.816897 6.063091 45 H 2.571801 3.923409 3.505986 8.053178 4.429688 46 H 2.756896 4.791152 4.173991 8.553662 5.068442 47 H 2.695054 4.494748 4.395779 9.426779 5.581122 48 H 3.437682 5.711755 5.399105 10.229121 6.520883 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038148 9.086506 9.048296 7.955132 6.740203 27 C 8.738864 9.656870 9.422252 8.215553 7.123227 28 C 10.120776 11.042749 10.790446 9.565391 8.493554 29 C 10.854703 11.875755 11.752174 10.585407 9.433429 30 C 10.305472 11.423924 11.461645 10.391027 9.153388 31 C 8.942541 10.082154 10.175565 9.153919 7.886972 32 H 8.055131 8.510809 8.220329 7.432660 6.915580 33 H 9.090194 10.064956 10.129890 9.235474 8.168762 34 H 5.154713 6.041330 5.872650 4.756489 3.573481 35 H 6.798243 8.069777 8.394590 7.545737 6.169676 36 H 2.924840 4.245396 5.261208 5.280060 4.283735 37 H 1.084662 2.135826 3.386934 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326479 9.129816 8.761533 7.499763 6.508698 42 H 11.933995 12.945444 12.795734 11.609591 10.477845 43 H 11.013537 12.184046 12.307460 11.285959 10.016298 44 H 7.009703 8.170505 8.489885 7.733019 6.498136 45 H 5.365006 6.456329 6.741817 6.029383 4.846902 46 H 6.425242 7.410894 7.280155 6.125088 4.893706 47 H 6.780480 7.934134 8.075801 7.110641 5.798393 48 H 7.825588 8.926412 8.915775 7.805199 6.523389 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532911 5.462861 6.244151 7.014332 7.069382 33 H 3.045299 3.540273 3.908294 3.884784 3.429497 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743041 4.022249 4.969786 5.021802 4.066060 36 H 7.287347 8.326451 9.605247 10.008527 9.167149 37 H 8.326563 9.166083 10.530069 11.147917 10.474965 38 H 10.060451 10.675829 12.061948 12.863568 12.365128 39 H 8.191690 8.269869 9.571555 10.685988 10.631898 40 H 5.930703 6.197919 7.548702 8.540502 8.353536 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746696 3.990776 4.917907 4.969570 4.035304 45 H 3.457257 4.471173 5.688344 6.113847 5.417634 46 H 3.347404 3.694111 4.800154 5.516448 5.289840 47 H 4.007582 4.730949 5.656627 5.990084 5.435400 48 H 2.667842 3.178193 3.938670 4.280932 3.910831 31 32 33 34 35 31 C 0.000000 32 H 6.375613 0.000000 33 H 2.971772 4.165241 0.000000 34 H 4.434365 4.967852 4.926394 0.000000 35 H 2.796747 7.125198 4.719847 3.514822 0.000000 36 H 7.805871 8.862607 8.517726 5.285135 5.201969 37 H 9.093452 8.520040 9.255119 5.683739 6.805539 38 H 11.009741 9.279382 10.905190 7.065376 8.938871 39 H 9.467472 7.468061 9.521537 5.037131 8.088466 40 H 7.143420 6.521372 7.581962 2.782748 5.628303 41 H 3.371846 5.124602 4.129578 3.185814 4.516366 42 H 3.388286 7.772629 4.646797 6.937083 6.028550 43 H 2.134558 7.862576 3.941943 6.556737 4.534206 44 H 2.799899 5.165125 2.693932 3.631331 2.579781 45 H 4.099208 4.604739 3.798462 2.526329 3.094654 46 H 4.288401 7.320201 6.177656 2.623558 3.062939 47 H 4.442003 8.546110 6.759287 3.893363 2.514761 48 H 3.111591 7.776560 5.647267 3.725123 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304631 0.000000 38 H 4.709097 2.464153 0.000000 39 H 6.294478 4.960165 4.302347 0.000000 40 H 4.753774 4.298222 4.959741 2.479162 0.000000 41 H 8.257099 8.866370 10.171754 7.449361 5.535873 42 H 11.070740 12.231002 13.937603 11.671156 9.565589 43 H 9.656030 11.097335 13.092040 11.581077 9.260739 44 H 5.955493 7.009184 8.973105 8.261436 6.070463 45 H 4.829096 5.474852 7.277766 6.601126 4.538474 46 H 5.804365 6.860892 8.438098 6.353206 4.009097 47 H 5.388542 6.968784 8.867405 7.527393 5.132946 48 H 6.710726 8.105402 9.918113 8.070678 5.680559 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485116 5.966891 4.506973 0.000000 45 H 4.552389 7.169273 6.066830 1.778052 0.000000 46 H 3.522596 6.479435 6.126636 4.755400 4.377768 47 H 4.895919 6.910544 6.020045 4.915163 4.848637 48 H 3.518306 5.183459 4.621840 4.442190 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358857 0.0722475 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8897482204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000003 0.000017 -0.000020 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1447 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002919 -0.000001337 2 9 -0.000000914 -0.000001340 -0.000000253 3 9 0.000001094 0.000002832 0.000000844 4 8 0.000000318 0.000000773 0.000000183 5 7 -0.000001684 0.000000893 0.000000505 6 7 -0.000002181 0.000001308 0.000001354 7 7 -0.000003041 0.000002081 0.000001501 8 7 0.000000543 -0.000000918 -0.000000270 9 7 0.000001357 0.000001254 0.000000221 10 6 -0.000002613 0.000002253 0.000001693 11 6 -0.000002436 0.000001380 0.000001256 12 6 -0.000001769 -0.000000377 0.000000373 13 6 0.000000073 0.000000129 -0.000000200 14 6 0.000000324 -0.000001317 -0.000000625 15 6 0.000002004 -0.000000789 -0.000000861 16 6 0.000000427 -0.000001337 -0.000001018 17 6 0.000000439 -0.000002673 -0.000001238 18 6 0.000000591 -0.000001665 -0.000000353 19 6 0.000001352 0.000000614 0.000000200 20 6 0.000000680 -0.000000924 -0.000000667 21 6 0.000000211 -0.000001416 -0.000001001 22 6 0.000000178 -0.000000830 -0.000000336 23 6 0.000000855 0.000000292 -0.000000300 24 6 0.000001548 0.000000725 -0.000000230 25 6 0.000000717 0.000000433 -0.000000152 26 6 -0.000000135 0.000000399 0.000000309 27 6 0.000000451 0.000001529 0.000000414 28 6 0.000000486 0.000001799 0.000000744 29 6 0.000000020 0.000001156 0.000000475 30 6 -0.000000447 0.000000115 0.000000101 31 6 -0.000000421 -0.000000355 0.000000188 32 1 -0.000002807 0.000002923 0.000001959 33 1 -0.000002505 0.000000643 0.000001137 34 1 0.000000529 0.000000573 0.000000119 35 1 0.000000124 -0.000001728 -0.000000745 36 1 0.000000013 -0.000003250 -0.000001360 37 1 -0.000000250 -0.000002309 -0.000000854 38 1 0.000000087 -0.000001304 -0.000000521 39 1 0.000001856 0.000001583 0.000000163 40 1 0.000001545 0.000000577 -0.000000149 41 1 0.000000872 0.000001989 0.000000551 42 1 0.000000096 0.000001491 0.000000566 43 1 -0.000000778 -0.000000464 0.000000009 44 1 -0.000001763 -0.000000849 0.000000128 45 1 -0.000001416 -0.000000557 0.000000206 46 1 0.000002201 -0.000000220 -0.000000717 47 1 0.000002221 -0.000001627 -0.000001285 48 1 0.000001907 -0.000000575 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003250 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000095 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= 7.23D-11 DEPred=-3.61D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.31349622D-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= 2.12427244D-03 Quartic linear search produced a step of -0.85792. Iteration 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 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1.86855 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13785 D100 0.00419 -0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000047 0.000004 NO Predicted change in Energy=-3.680966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947826 6.665230 2 9 0 -2.011091 10.803284 2.889611 3 9 0 2.350937 9.528692 -0.056988 4 8 0 1.107012 8.410703 4.442771 5 7 0 1.133989 11.171120 5.057326 6 7 0 2.182974 10.901968 5.860212 7 7 0 2.700896 12.556627 4.412190 8 7 0 -0.483137 7.355953 6.490738 9 7 0 3.712764 4.224475 12.038969 10 6 0 3.095336 11.756934 5.438434 11 6 0 1.461348 12.153703 4.199006 12 6 0 -0.086786 10.393096 5.138052 13 6 0 -0.044956 9.172882 4.182938 14 6 0 -1.330286 8.308141 4.366301 15 6 0 -1.303737 7.079561 3.447139 16 6 0 -1.463341 7.861021 5.798930 17 6 0 -2.194665 7.256143 8.036030 18 6 0 -0.876017 7.013162 7.769759 19 6 0 2.938089 4.697829 11.320200 20 6 0 0.107448 6.424298 8.696808 21 6 0 -0.143004 6.371725 10.074294 22 6 0 0.779598 5.803417 10.938319 23 6 0 1.975746 5.285395 10.427479 24 6 0 2.242372 5.339979 9.055134 25 6 0 1.310128 5.907378 8.199176 26 6 0 0.061341 9.664370 2.744309 27 6 0 1.175571 9.352830 1.966134 28 6 0 1.266265 9.841968 0.672079 29 6 0 0.287215 10.640518 0.103483 30 6 0 -0.829295 10.957348 0.870818 31 6 0 -0.919829 10.467435 2.162854 32 1 0 4.075942 11.809877 5.889668 33 1 0 0.773227 12.537879 3.458349 34 1 0 0.973108 7.974698 5.303977 35 1 0 -2.195473 8.928507 4.118933 36 1 0 -2.751165 7.051733 8.938621 37 1 0 -1.057092 6.792217 10.479412 38 1 0 0.584379 5.765854 12.003946 39 1 0 3.171327 4.937221 8.667592 40 1 0 1.505748 5.947129 7.133911 41 1 0 1.965754 8.735912 2.374023 42 1 0 0.400658 11.001994 -0.911400 43 1 0 -1.628462 11.578195 0.483453 44 1 0 -0.935171 11.038188 4.903909 45 1 0 -0.171158 10.053146 6.171760 46 1 0 -0.415892 6.478992 3.655724 47 1 0 -2.191678 6.465498 3.611386 48 1 0 -1.283275 7.386189 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828572 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660337 4.226029 4.800530 0.000000 5 N 5.455315 3.837424 5.507699 2.828128 0.000000 6 N 5.988009 5.140466 6.076789 3.061573 1.348124 7 N 7.641804 5.253121 5.409660 4.441856 2.188842 8 N 2.555500 5.214101 7.458250 2.799150 4.384662 9 N 9.343795 12.639383 13.277857 9.056306 10.180830 10 C 7.260716 5.786323 5.976525 4.017715 2.082138 11 C 6.583820 3.949174 5.078930 3.767628 1.345119 12 C 4.072387 2.987756 5.803286 2.416289 1.449872 13 C 4.022142 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978229 5.882740 2.440653 3.840159 15 C 3.723334 3.831096 5.624393 2.928299 5.027531 16 C 1.734084 4.173856 7.184819 2.957707 4.272336 17 C 1.716941 6.253122 9.556355 5.014538 5.939669 18 C 2.539520 6.282456 8.831710 4.117569 5.355934 19 C 8.188669 11.525875 12.374264 8.027285 9.185960 20 C 3.984497 7.575438 9.555075 4.800183 6.068932 21 C 4.696626 8.645700 10.900874 6.118335 7.059382 22 C 6.071653 9.877667 11.715100 7.006945 7.970188 23 C 6.755329 10.156841 11.316820 6.807274 8.011795 24 C 6.293537 9.271101 10.029351 5.656172 7.156339 25 C 4.977571 7.949332 9.075321 4.518680 6.132636 26 C 5.240887 2.369222 3.620487 2.355819 2.961574 27 C 6.417435 3.620973 2.346366 2.650667 3.586556 28 C 7.575783 4.072179 1.343947 4.036335 4.584162 29 C 7.801996 3.615414 2.349650 4.947076 5.053625 30 C 6.869149 2.344334 3.607736 4.795158 4.628934 31 C 5.549274 1.353449 4.062862 3.679164 3.618191 32 H 8.066220 6.860433 6.598649 4.739455 3.123442 33 H 6.731434 3.329370 4.888964 4.256064 2.134223 34 H 4.164953 4.768176 5.749196 0.974528 3.209958 35 H 2.834518 2.249448 6.202289 3.358482 4.122525 36 H 2.452789 7.156281 10.634272 6.078239 6.864999 37 H 4.417689 8.637352 11.406959 6.613916 7.305796 38 H 6.771035 10.732346 12.757187 8.027436 8.818985 39 H 7.120632 9.728988 9.893076 5.845989 7.486405 40 H 4.918571 7.346052 8.077807 3.670207 5.633870 41 H 6.582427 4.511668 2.585862 2.263386 3.717820 42 H 8.834455 4.505964 2.589252 5.990065 6.015985 43 H 7.292119 2.556657 4.508675 5.761252 5.358840 44 H 4.094478 2.295687 6.139022 3.359589 2.079094 45 H 3.531341 3.836738 6.740424 2.705687 2.048228 46 H 4.207429 4.672376 5.544389 2.582671 5.136408 47 H 3.481124 4.401131 6.593594 3.918722 5.940849 48 H 4.619307 3.528030 4.881549 3.307604 5.218789 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481063 6.442471 0.000000 9 N 9.225302 11.340917 7.628539 0.000000 10 C 1.319571 1.359510 5.769007 10.034252 0.000000 11 C 2.201634 1.320710 5.661400 11.375700 2.088905 12 C 2.435626 3.602626 3.348297 10.005555 3.475080 13 C 3.281259 4.363713 2.969709 10.016208 4.256175 14 C 4.615485 5.856805 2.477409 10.048807 5.712247 15 C 5.708841 6.853223 3.164375 10.350669 6.722716 16 C 4.748339 6.427490 1.301726 8.885641 6.007464 17 C 6.098356 8.074272 2.308077 7.753209 7.415439 18 C 5.303452 7.402539 1.381215 6.860018 6.611360 19 C 8.298976 10.466020 6.487998 1.157935 9.189715 20 C 5.692417 7.917663 2.466479 5.385867 6.926866 21 C 6.609974 8.854389 3.731792 4.830898 7.808874 22 C 7.331565 9.585801 4.877074 3.508269 8.429456 23 C 7.242152 9.464690 5.082446 2.596090 8.247719 24 C 6.414575 8.593438 4.250727 3.508514 7.415212 25 C 5.583775 7.777404 2.869309 4.832063 6.710139 26 C 3.967597 4.256082 4.434070 11.371722 4.565332 27 C 4.310283 4.309771 5.216404 11.584446 4.639190 28 C 5.374075 4.839005 6.564866 12.913086 5.452590 29 C 6.066481 5.297385 7.223492 13.976975 6.131364 30 C 5.828455 5.249882 6.683814 13.809036 6.074963 31 C 4.846303 4.746987 5.348139 12.568735 5.339829 32 H 2.099642 2.152052 6.401869 9.771598 1.080743 33 H 3.229944 2.150831 6.134018 12.303682 3.150048 34 H 3.215910 4.977410 1.977851 8.181076 4.339036 35 H 5.108561 6.101122 3.321217 10.943590 6.142779 36 H 6.974713 8.973149 3.350915 7.706356 8.280808 37 H 6.980336 9.173990 4.068999 5.637113 8.203812 38 H 8.165821 10.403316 5.836392 3.487674 9.236010 39 H 6.666065 8.739856 4.893267 3.488172 7.545973 40 H 5.160559 7.247179 2.520739 5.647836 6.257416 41 H 4.110049 4.392314 4.984846 10.808159 4.448948 42 H 7.002956 6.004048 8.298575 14.987224 6.939136 43 H 6.625245 5.927533 7.431458 14.701560 6.848215 44 H 3.264338 3.970949 4.034998 10.905919 4.128837 45 H 2.521805 4.196689 2.733848 9.136870 3.756414 46 H 5.583600 6.871991 2.968313 9.612879 6.585092 47 H 6.623976 7.853688 3.464490 10.531323 7.699994 48 H 6.029578 6.830822 4.169381 11.308692 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956868 2.518774 1.506668 2.483360 17 C 7.216320 4.762553 4.810557 3.914175 4.677911 18 C 6.681221 4.355769 4.268529 3.669722 4.344237 19 C 10.415480 8.933359 8.936731 8.922449 9.254773 20 C 7.408734 5.334213 5.287056 4.936520 5.475384 21 C 8.397870 6.367187 6.524122 6.143332 6.765169 22 C 9.284893 7.447071 7.593968 7.342797 7.879505 23 C 9.286126 7.636799 7.628243 7.536891 7.918282 24 C 8.403500 6.804594 6.607670 6.599926 6.859347 25 C 7.418949 5.607452 5.350695 5.237021 5.548708 26 C 3.205143 2.506589 1.523979 2.531174 3.006434 27 C 3.593365 3.568860 2.536984 3.623740 3.675336 28 C 4.221539 4.698872 3.806981 4.768855 4.683669 29 C 4.521241 5.054501 4.348131 5.121319 5.137273 30 C 4.213685 4.367949 3.843130 4.414486 4.679717 31 C 3.558007 3.090515 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181551 6.618920 7.568539 33 H 1.081515 2.856766 3.538030 4.810387 5.840131 34 H 4.350105 2.645667 1.931017 2.509192 3.071342 35 H 4.876540 2.762279 2.165304 1.092975 2.159884 36 H 8.138753 5.719086 5.868506 4.950108 5.679101 37 H 8.633167 6.514443 6.807171 6.304189 7.042462 38 H 10.123772 8.306764 8.554067 8.274224 8.860573 39 H 8.658516 7.269080 6.956825 7.080164 7.202010 40 H 6.865653 5.127012 4.638794 4.612714 4.771572 41 H 3.907209 3.820868 2.739721 3.875053 3.818985 42 H 5.344880 6.099527 5.431068 6.173098 6.106333 43 H 4.866566 5.044454 4.688200 5.085143 5.396906 44 H 2.735793 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765556 4.189093 46 H 6.001794 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502144 2.169614 1.092012 48 H 5.788116 4.239773 2.812164 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939389 3.765114 2.454975 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861015 6.236300 5.758706 10.319309 6.777347 27 C 4.886684 7.252464 6.585220 10.595946 7.417490 28 C 6.136734 8.537699 7.935274 11.943185 8.798841 29 C 6.574813 8.974354 8.560526 12.967553 9.573613 30 C 5.854532 8.179451 7.946960 12.750073 9.092422 31 C 4.506645 6.814088 6.585689 11.490381 7.752084 32 H 6.803334 8.041386 7.145986 9.020344 7.254891 33 H 5.688018 7.593437 7.199358 11.312016 8.078402 34 H 2.488811 4.244434 3.228606 7.126989 3.829414 35 H 2.120834 4.259161 4.328746 9.803589 5.703635 36 H 3.488710 1.079882 2.209956 6.601544 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068373 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776327 4.027456 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336994 9.863349 6.983872 42 H 7.639943 10.041096 9.638631 13.992609 10.647015 43 H 6.488370 8.720215 8.631104 13.624534 9.850647 44 H 3.342815 5.069553 4.941399 9.816877 6.063095 45 H 2.571798 3.923431 3.505985 8.053153 4.429676 46 H 2.756898 4.791145 4.174007 8.553708 5.068471 47 H 2.695053 4.494730 4.395789 9.426822 5.581146 48 H 3.437681 5.711746 5.399114 10.229156 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086509 9.048286 7.955110 6.740181 27 C 8.738872 9.656875 9.422244 8.215532 7.123206 28 C 10.120784 11.042754 10.790439 9.565370 8.493534 29 C 10.854711 11.875759 11.752165 10.585387 9.433410 30 C 10.305479 11.423927 11.461635 10.391006 9.153369 31 C 8.942548 10.082157 10.175555 9.153897 7.886952 32 H 8.055067 8.510717 8.220184 7.432478 6.915421 33 H 9.090196 10.064937 10.129825 9.235375 8.168675 34 H 5.154721 6.041334 5.872641 4.756465 3.573454 35 H 6.798242 8.069775 8.394587 7.545733 6.169672 36 H 2.924836 4.245394 5.261210 5.280065 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326489 9.129822 8.761526 7.499742 6.508676 42 H 11.934003 12.945448 12.795726 11.609571 10.477827 43 H 11.013544 12.184049 12.307450 11.285939 10.016280 44 H 7.009728 8.170517 8.489870 7.732983 6.498105 45 H 5.365019 6.456331 6.741795 6.029338 4.846857 46 H 6.425263 7.410923 7.280197 6.125140 4.893755 47 H 6.780489 7.934153 8.075840 7.110695 5.798445 48 H 7.825600 8.926431 8.915806 7.805238 6.523425 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532948 5.462907 6.244213 7.014399 7.069442 33 H 3.045273 3.540215 3.908238 3.884754 3.429500 34 H 3.199720 3.616827 5.002711 5.884061 5.638950 35 H 2.743045 4.022255 4.969793 5.021808 4.066065 36 H 7.287356 8.326456 9.605252 10.008536 9.167162 37 H 8.326583 9.166103 10.530089 11.147937 10.474984 38 H 10.060461 10.675841 12.061960 12.863579 12.365137 39 H 8.191657 8.269836 9.571522 10.685956 10.631867 40 H 5.930666 6.197882 7.548669 8.540471 8.353506 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990763 4.917891 4.969553 4.035290 45 H 3.457257 4.471176 5.688345 6.113845 5.417629 46 H 3.347397 3.694106 4.800146 5.516437 5.289828 47 H 4.007580 4.730952 5.656628 5.990082 5.435395 48 H 2.667839 3.178198 3.938673 4.280927 3.910820 31 32 33 34 35 31 C 0.000000 32 H 6.375658 0.000000 33 H 2.971780 4.165241 0.000000 34 H 4.434365 4.967817 4.926348 0.000000 35 H 2.796750 7.125198 4.719864 3.514824 0.000000 36 H 7.805884 8.862586 8.517776 5.285140 5.201968 37 H 9.093471 8.520018 9.255162 5.683758 6.805538 38 H 11.009749 9.279311 10.905192 7.065387 8.938869 39 H 9.467441 7.467836 9.521402 5.037097 8.088461 40 H 7.143388 6.521185 7.581842 2.782697 5.628299 41 H 3.371846 5.124638 4.129508 3.185816 4.516371 42 H 3.388286 7.772704 4.646768 6.937084 6.028557 43 H 2.134559 7.862638 3.941968 6.556738 4.534211 44 H 2.799888 5.165122 2.693945 3.631329 2.579787 45 H 4.099203 4.604731 3.798468 2.526329 3.094634 46 H 4.288391 7.320206 6.177627 2.623584 3.062939 47 H 4.441998 8.546111 6.759281 3.893381 2.514762 48 H 3.111579 7.776582 5.647248 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304619 0.000000 38 H 4.709092 2.464153 0.000000 39 H 6.294483 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257101 8.866391 10.171768 7.449327 5.535833 42 H 11.070748 12.231021 13.937614 11.671125 9.565559 43 H 9.656044 11.097354 13.092049 11.581047 9.260712 44 H 5.955548 7.009235 8.973129 8.261382 6.070410 45 H 4.829123 5.474889 7.277781 6.601066 4.538406 46 H 5.804354 6.860901 8.438122 6.353268 4.009159 47 H 5.388518 6.968774 8.867415 7.527461 5.133016 48 H 6.710712 8.105405 9.918128 8.070725 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485105 5.966873 4.506961 0.000000 45 H 4.552395 7.169271 6.066824 1.778052 0.000000 46 H 3.522596 6.479424 6.126623 4.755406 4.377774 47 H 4.895925 6.910542 6.020037 4.915172 4.848631 48 H 3.518318 5.183454 4.621825 4.442186 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8904190570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000019 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000021 -0.000016 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2416 2075. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000002811 -0.000001235 2 9 -0.000000928 -0.000001327 -0.000000269 3 9 0.000001071 0.000002829 0.000000844 4 8 0.000000511 0.000000814 0.000000277 5 7 -0.000001974 0.000000891 0.000000655 6 7 -0.000001935 0.000001202 0.000001232 7 7 -0.000003006 0.000002085 0.000001682 8 7 0.000000587 -0.000001033 -0.000000451 9 7 0.000001272 0.000001259 0.000000157 10 6 -0.000002585 0.000002321 0.000001546 11 6 -0.000002500 0.000001331 0.000001248 12 6 -0.000001557 -0.000000359 0.000000272 13 6 -0.000000116 0.000000046 0.000000050 14 6 0.000000510 -0.000001091 -0.000000602 15 6 0.000001894 -0.000000839 -0.000000835 16 6 0.000000262 -0.000001392 -0.000000845 17 6 0.000000219 -0.000002653 -0.000001163 18 6 0.000000508 -0.000001551 -0.000000581 19 6 0.000001405 0.000000621 0.000000213 20 6 0.000000610 -0.000000920 -0.000000546 21 6 0.000000210 -0.000001360 -0.000000774 22 6 0.000000109 -0.000000791 -0.000000376 23 6 0.000000865 0.000000271 -0.000000251 24 6 0.000001435 0.000000776 -0.000000366 25 6 0.000001082 0.000000189 -0.000000239 26 6 -0.000000010 0.000000440 0.000000179 27 6 0.000000514 0.000001455 0.000000434 28 6 0.000000447 0.000001833 0.000000679 29 6 0.000000057 0.000001176 0.000000442 30 6 -0.000000420 0.000000093 0.000000156 31 6 -0.000000511 -0.000000281 0.000000037 32 1 -0.000002806 0.000002898 0.000001969 33 1 -0.000002521 0.000000775 0.000001125 34 1 0.000000446 0.000000515 0.000000061 35 1 0.000000072 -0.000001818 -0.000000790 36 1 0.000000042 -0.000003276 -0.000001361 37 1 -0.000000227 -0.000002269 -0.000000833 38 1 0.000000063 -0.000001290 -0.000000496 39 1 0.000001887 0.000001556 0.000000143 40 1 0.000001555 0.000000573 -0.000000154 41 1 0.000000837 0.000002004 0.000000577 42 1 0.000000104 0.000001477 0.000000576 43 1 -0.000000817 -0.000000466 0.000000034 44 1 -0.000001857 -0.000000960 0.000000170 45 1 -0.000001426 -0.000000487 0.000000209 46 1 0.000002248 -0.000000210 -0.000000709 47 1 0.000002280 -0.000001620 -0.000001306 48 1 0.000001935 -0.000000627 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000055 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= -3.09D-11 DEPred=-3.68D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.70517375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427230D-03 Quartic linear search produced a step of -0.20501. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 -0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93277 0.00000 -0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 -0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 -0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 -0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 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A76 2.09764 0.00000 -0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 0.00000 2.12370 A80 2.08063 0.00000 -0.00000 0.00000 0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D6 -0.88182 -0.00000 0.00000 0.00000 0.00000 -0.88181 D7 -2.98004 0.00000 0.00000 0.00000 0.00000 -2.98004 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.857869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963011 7.947849 6.665237 2 9 0 -2.011083 10.803287 2.889620 3 9 0 2.350933 9.528685 -0.056993 4 8 0 1.107020 8.410702 4.442774 5 7 0 1.133989 11.171131 5.057315 6 7 0 2.182991 10.901981 5.860179 7 7 0 2.700870 12.556661 4.412165 8 7 0 -0.483136 7.355948 6.490741 9 7 0 3.712747 4.224448 12.038975 10 6 0 3.095336 11.756961 5.438392 11 6 0 1.461322 12.153726 4.198999 12 6 0 -0.086778 10.393095 5.138055 13 6 0 -0.044948 9.172881 4.182940 14 6 0 -1.330278 8.308139 4.366303 15 6 0 -1.303724 7.079556 3.447146 16 6 0 -1.463336 7.861025 5.798934 17 6 0 -2.194662 7.256160 8.036036 18 6 0 -0.876016 7.013164 7.769763 19 6 0 2.938075 4.697806 11.320205 20 6 0 0.107445 6.424293 8.696812 21 6 0 -0.143014 6.371709 10.074296 22 6 0 0.779585 5.803395 10.938322 23 6 0 1.975736 5.285378 10.427484 24 6 0 2.242368 5.339973 9.055140 25 6 0 1.310128 5.907377 8.199182 26 6 0 0.061346 9.664369 2.744311 27 6 0 1.175574 9.352827 1.966133 28 6 0 1.266265 9.841964 0.672078 29 6 0 0.287215 10.640515 0.103484 30 6 0 -0.829293 10.957348 0.870823 31 6 0 -0.919823 10.467436 2.162859 32 1 0 4.075951 11.809909 5.889609 33 1 0 0.773183 12.537903 3.458359 34 1 0 0.973114 7.974694 5.303977 35 1 0 -2.195466 8.928503 4.118930 36 1 0 -2.751161 7.051759 8.938629 37 1 0 -1.057104 6.792196 10.479414 38 1 0 0.584359 5.765823 12.003947 39 1 0 3.171326 4.937220 8.667599 40 1 0 1.505753 5.947136 7.133918 41 1 0 1.965756 8.735907 2.374020 42 1 0 0.400655 11.001991 -0.911399 43 1 0 -1.628459 11.578197 0.483459 44 1 0 -0.935172 11.038179 4.903923 45 1 0 -0.171135 10.053144 6.171764 46 1 0 -0.415880 6.478987 3.655738 47 1 0 -2.191666 6.465494 3.611391 48 1 0 -1.283256 7.386180 2.398971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828559 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660336 4.226028 4.800532 0.000000 5 N 5.455306 3.837406 5.507697 2.828136 0.000000 6 N 5.988017 5.140449 6.076765 3.061571 1.348124 7 N 7.641795 5.253090 5.409664 4.441877 2.188842 8 N 2.555499 5.214100 7.458254 2.799155 4.384680 9 N 9.343795 12.639385 13.277873 9.056313 10.180863 10 C 7.260720 5.786298 5.976505 4.017724 2.082138 11 C 6.583802 3.949146 5.078948 3.767650 1.345119 12 C 4.072374 2.987753 5.803289 2.416289 1.449873 13 C 4.022137 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723342 3.831105 5.624389 2.928295 5.027531 16 C 1.734083 4.173852 7.184819 2.957709 4.272341 17 C 1.716941 6.253112 9.556355 5.014540 5.939671 18 C 2.539520 6.282453 8.831714 4.117573 5.355949 19 C 8.188670 11.525876 12.374278 8.027292 9.185992 20 C 3.984497 7.575436 9.555082 4.800189 6.068954 21 C 4.696625 8.645701 10.900885 6.118344 7.059412 22 C 6.071652 9.877669 11.715113 7.006954 7.970221 23 C 6.755329 10.156842 11.316832 6.807281 8.011825 24 C 6.293539 9.271099 10.029360 5.656175 7.156362 25 C 4.977572 7.949329 9.075328 4.518683 6.132655 26 C 5.240881 2.369221 3.620487 2.355820 2.961566 27 C 6.417431 3.620973 2.346366 2.650669 3.586553 28 C 7.575777 4.072179 1.343947 4.036337 4.584156 29 C 7.801988 3.615414 2.349650 4.947078 5.053614 30 C 6.869139 2.344334 3.607736 4.795159 4.628919 31 C 5.549264 1.353449 4.062862 3.679165 3.618177 32 H 8.066231 6.860408 6.598617 4.739461 3.123442 33 H 6.731404 3.329338 4.889007 4.256090 2.134223 34 H 4.164952 4.768174 5.749198 0.974528 3.209973 35 H 2.834517 2.249448 6.202282 3.358482 4.122525 36 H 2.452788 7.156270 10.634272 6.078240 6.864999 37 H 4.417688 8.637356 11.406970 6.613927 7.305828 38 H 6.771034 10.732350 12.757202 8.027447 8.819022 39 H 7.120634 9.728985 9.893084 5.845989 7.486424 40 H 4.918574 7.346047 8.077811 3.670205 5.633880 41 H 6.582425 4.511668 2.585862 2.263388 3.717825 42 H 8.834447 4.505964 2.589252 5.990066 6.015973 43 H 7.292107 2.556657 4.508675 5.761253 5.358822 44 H 4.094447 2.295687 6.139035 3.359589 2.079094 45 H 3.531339 3.836743 6.740423 2.705680 2.048229 46 H 4.207435 4.672385 5.544393 2.582668 5.136412 47 H 3.481139 4.401137 6.593587 3.918720 5.940850 48 H 4.619315 3.528043 4.881539 3.307597 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481092 6.442498 0.000000 9 N 9.225352 11.340983 7.628540 0.000000 10 C 1.319571 1.359510 5.769039 10.034323 0.000000 11 C 2.201634 1.320710 5.661419 11.375745 2.088905 12 C 2.435627 3.602626 3.348301 10.005563 3.475080 13 C 3.281254 4.363717 2.969713 10.016214 4.256174 14 C 4.615489 5.856807 2.477408 10.048807 5.712250 15 C 5.708839 6.853226 3.164368 10.350659 6.722716 16 C 4.748353 6.427498 1.301726 8.885642 6.007478 17 C 6.098377 8.074279 2.308077 7.753210 7.415459 18 C 5.303483 7.402563 1.381215 6.860018 6.611395 19 C 8.299025 10.466083 6.487999 1.157935 9.189783 20 C 5.692457 7.917702 2.466479 5.385868 6.926914 21 C 6.610026 8.854437 3.731793 4.830898 7.808934 22 C 7.331620 9.585857 4.877075 3.508269 8.429523 23 C 7.242200 9.464747 5.082446 2.596090 8.247783 24 C 6.414611 8.593487 4.250726 3.508515 7.415264 25 C 5.583806 7.777444 2.869307 4.832063 6.710183 26 C 3.967580 4.256074 4.434073 11.371730 4.565316 27 C 4.310262 4.309774 5.216408 11.584457 4.639174 28 C 5.374050 4.839000 6.564870 12.913098 5.452566 29 C 6.066454 5.297365 7.223494 13.976985 6.131333 30 C 5.828430 5.249852 6.683815 13.809044 6.074931 31 C 4.846283 4.746963 5.348140 12.568741 5.339803 32 H 2.099642 2.152052 6.401906 9.771685 1.080743 33 H 3.229944 2.150831 6.134031 12.303720 3.150047 34 H 3.215924 4.977438 1.977856 8.181084 4.339059 35 H 5.108566 6.101116 3.321218 10.943592 6.142779 36 H 6.974734 8.973153 3.350915 7.706357 8.280828 37 H 6.980393 9.174036 4.069002 5.637112 8.203874 38 H 8.165882 10.403377 5.836394 3.487674 9.236084 39 H 6.666092 8.739905 4.893266 3.488173 7.546020 40 H 5.160576 7.247210 2.520735 5.647836 6.257447 41 H 4.110033 4.392333 4.984852 10.808172 4.448943 42 H 7.002928 6.004025 8.298578 14.987235 6.939103 43 H 6.625220 5.927496 7.431459 14.701566 6.848180 44 H 3.264340 3.970946 4.034990 10.905917 4.128838 45 H 2.521808 4.196689 2.733853 9.136870 3.756416 46 H 5.583598 6.872004 2.968303 9.612864 6.585097 47 H 6.623978 7.853691 3.464483 10.531313 7.699997 48 H 6.029568 6.830819 4.169375 11.308681 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827346 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956865 2.518774 1.506667 2.483360 17 C 7.216316 4.762544 4.810554 3.914174 4.677913 18 C 6.681234 4.355768 4.268530 3.669721 4.344233 19 C 10.415523 8.933366 8.936737 8.922449 9.254764 20 C 7.408759 5.334216 5.287059 4.936520 5.475378 21 C 8.397901 6.367196 6.524129 6.143333 6.765162 22 C 9.284930 7.447081 7.593975 7.342798 7.879497 23 C 9.286164 7.636805 7.628248 7.536891 7.918273 24 C 8.403533 6.804595 6.607672 6.599924 6.859338 25 C 7.418975 5.607451 5.350696 5.237018 5.548700 26 C 3.205143 2.506589 1.523979 2.531173 3.006435 27 C 3.593380 3.568862 2.536984 3.623738 3.675334 28 C 4.221548 4.698875 3.806982 4.768852 4.683668 29 C 4.521236 5.054502 4.348131 5.121317 5.137275 30 C 4.213667 4.367949 3.843129 4.414485 4.679722 31 C 3.557990 3.090514 2.553822 3.112266 3.643419 32 H 3.132516 4.460998 5.181549 6.618924 7.568538 33 H 1.081515 2.856766 3.538041 4.810386 5.840138 34 H 4.350130 2.645668 1.931017 2.509189 3.071333 35 H 4.876533 2.762283 2.165304 1.092975 2.159884 36 H 8.138745 5.719076 5.868502 4.950108 5.679105 37 H 8.633197 6.514455 6.807180 6.304192 7.042457 38 H 10.123813 8.306777 8.554076 8.274226 8.860564 39 H 8.658549 7.269078 6.956825 7.080161 7.202000 40 H 6.865674 5.127004 4.638790 4.612710 4.771564 41 H 3.907236 3.820871 2.739721 3.875051 3.818979 42 H 5.344874 6.099528 5.431068 6.173096 6.106334 43 H 4.866540 5.044453 4.688199 5.085142 5.396912 44 H 2.735790 1.091203 2.188984 2.810384 4.234232 45 H 3.311973 1.091438 2.178579 2.765564 4.189096 46 H 6.001807 4.198311 2.769946 2.164907 1.091999 47 H 6.785690 4.710340 3.502143 2.169614 1.092012 48 H 5.788118 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861014 6.236297 5.758707 10.319316 6.777351 27 C 4.886684 7.252463 6.585224 10.595956 7.417496 28 C 6.136733 8.537698 7.935277 11.943196 8.798846 29 C 6.574811 8.974350 8.560527 12.967563 9.573616 30 C 5.854529 8.179444 7.946959 12.750079 9.092424 31 C 4.506642 6.814082 6.585688 11.490386 7.752085 32 H 6.803352 8.041415 7.146028 9.020429 7.254949 33 H 5.688013 7.593421 7.199362 11.312051 8.078417 34 H 2.488812 4.244436 3.228610 7.126996 3.829420 35 H 2.120834 4.259161 4.328747 9.803591 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734848 2.724670 4.588557 2.160833 38 H 6.861859 5.068370 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685803 4.597540 2.150716 41 H 4.924848 7.180331 6.336999 9.863361 6.983880 42 H 7.639941 10.041092 9.638631 13.992619 10.647019 43 H 6.488367 8.720207 8.631102 13.624539 9.850647 44 H 3.342799 5.069528 4.941385 9.816875 6.063085 45 H 2.571803 3.923428 3.505986 8.053152 4.429676 46 H 2.756897 4.791145 4.174000 8.553694 5.068460 47 H 2.695054 4.494736 4.395787 9.426812 5.581140 48 H 3.437681 5.711748 5.399110 10.229145 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038163 9.086517 9.048292 7.955113 6.740183 27 C 8.738882 9.656886 9.422253 8.215538 7.123210 28 C 10.120793 11.042765 10.790448 9.565377 8.493539 29 C 10.854718 11.875768 11.752173 10.585392 9.433412 30 C 10.305484 11.423933 11.461640 10.391008 9.153370 31 C 8.942553 10.082162 10.175559 9.153899 7.886952 32 H 8.055141 8.510801 8.220263 7.432542 6.915474 33 H 9.090214 10.064963 10.129855 9.235402 8.168695 34 H 5.154731 6.041343 5.872648 4.756468 3.573456 35 H 6.798245 8.069778 8.394589 7.545733 6.169671 36 H 2.924832 4.245391 5.261211 5.280068 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155886 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129835 8.761537 7.499750 6.508682 42 H 11.934010 12.945458 12.795734 11.609576 10.477830 43 H 11.013547 12.184053 12.307454 11.285940 10.016280 44 H 7.009723 8.170515 8.489866 7.732975 6.498094 45 H 5.365027 6.456338 6.741794 6.029331 4.846848 46 H 6.425251 7.410910 7.280183 6.125127 4.893743 47 H 6.780481 7.934143 8.075830 7.110687 5.798438 48 H 7.825594 8.926423 8.915796 7.805227 6.523415 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532928 5.462884 6.244180 7.014360 7.069405 33 H 3.045286 3.540250 3.908271 3.884769 3.429493 34 H 3.199721 3.616828 5.002712 5.884062 5.638949 35 H 2.743042 4.022250 4.969787 5.021802 4.066060 36 H 7.287352 8.326455 9.605250 10.008531 9.167154 37 H 8.326592 9.166114 10.530099 11.147945 10.474990 38 H 10.060470 10.675853 12.061973 12.863590 12.365145 39 H 8.191658 8.269840 9.571528 10.685960 10.631868 40 H 5.930664 6.197882 7.548670 8.540471 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746693 3.990773 4.917903 4.969565 4.035300 45 H 3.457257 4.471174 5.688345 6.113846 5.417632 46 H 3.347403 3.694110 4.800152 5.516445 5.289838 47 H 4.007580 4.730948 5.656624 5.990080 5.435396 48 H 2.667839 3.178191 3.938667 4.280928 3.910827 31 32 33 34 35 31 C 0.000000 32 H 6.375630 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967840 4.926373 0.000000 35 H 2.796747 7.125200 4.719852 3.514823 0.000000 36 H 7.805876 8.862616 8.517754 5.285142 5.201967 37 H 9.093477 8.520094 9.255178 5.683770 6.805544 38 H 11.009756 9.279403 10.905219 7.065397 8.938874 39 H 9.467440 7.467894 9.521432 5.037097 8.088460 40 H 7.143385 6.521221 7.581860 2.782693 5.628296 41 H 3.371846 5.124625 4.129551 3.185818 4.516367 42 H 3.388286 7.772660 4.646783 6.937084 6.028550 43 H 2.134559 7.862598 3.941947 6.556737 4.534206 44 H 2.799895 5.165123 2.693939 3.631327 2.579784 45 H 4.099206 4.604733 3.798465 2.526323 3.094650 46 H 4.288399 7.320209 6.177645 2.623574 3.062939 47 H 4.442000 8.546114 6.759282 3.893375 2.514761 48 H 3.111587 7.776570 5.647256 3.725133 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304609 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294488 4.960164 4.302348 0.000000 40 H 4.753787 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866404 10.171782 7.449333 5.535835 42 H 11.070742 12.231029 13.937625 11.671130 9.565559 43 H 9.656034 11.097359 13.092055 11.581047 9.260709 44 H 5.955519 7.009232 8.973129 8.261373 6.070396 45 H 4.829119 5.474904 7.277791 6.601054 4.538390 46 H 5.804355 6.860891 8.438109 6.353255 4.009149 47 H 5.388526 6.968767 8.867405 7.527453 5.133011 48 H 6.710716 8.105401 9.918120 8.070713 5.680593 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485114 5.966885 4.506969 0.000000 45 H 4.552392 7.169272 6.066827 1.778052 0.000000 46 H 3.522596 6.479432 6.126634 4.755403 4.377772 47 H 4.895919 6.910540 6.020040 4.915167 4.848638 48 H 3.518305 5.183455 4.621835 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358855 0.0722478 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8899699180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000028 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1362 256. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000002959 -0.000001210 2 9 -0.000001057 -0.000001279 -0.000000256 3 9 0.000000973 0.000002883 0.000000943 4 8 0.000000309 0.000000932 0.000000223 5 7 -0.000002169 0.000000773 0.000000862 6 7 -0.000002104 0.000001608 0.000001220 7 7 -0.000002914 0.000002065 0.000001554 8 7 0.000000626 -0.000000721 -0.000000562 9 7 0.000001305 0.000001282 0.000000122 10 6 -0.000002516 0.000002126 0.000001770 11 6 -0.000002502 0.000001076 0.000001139 12 6 -0.000001210 -0.000000249 0.000000262 13 6 -0.000000113 -0.000000040 0.000000037 14 6 0.000000562 -0.000001027 -0.000000597 15 6 0.000001876 -0.000000892 -0.000000859 16 6 0.000000525 -0.000001663 -0.000000706 17 6 0.000000149 -0.000002707 -0.000001127 18 6 0.000000450 -0.000001426 -0.000000799 19 6 0.000001030 0.000000820 -0.000000037 20 6 0.000000614 -0.000000926 -0.000000554 21 6 0.000000257 -0.000001410 -0.000000649 22 6 0.000000538 -0.000000921 -0.000000510 23 6 0.000000987 0.000000216 -0.000000152 24 6 0.000001341 0.000000731 0.000000044 25 6 0.000001158 0.000000118 -0.000000237 26 6 0.000000041 0.000000318 0.000000205 27 6 0.000000444 0.000001453 0.000000518 28 6 0.000000562 0.000001824 0.000000512 29 6 0.000000098 0.000001135 0.000000481 30 6 -0.000000481 0.000000080 0.000000176 31 6 -0.000000423 -0.000000258 -0.000000009 32 1 -0.000002767 0.000002941 0.000002007 33 1 -0.000002569 0.000000792 0.000001010 34 1 0.000000525 0.000000514 0.000000065 35 1 0.000000088 -0.000001751 -0.000000766 36 1 0.000000010 -0.000003285 -0.000001351 37 1 -0.000000291 -0.000002222 -0.000000852 38 1 0.000000077 -0.000001244 -0.000000559 39 1 0.000001794 0.000001578 0.000000157 40 1 0.000001503 0.000000569 -0.000000219 41 1 0.000000870 0.000002006 0.000000594 42 1 0.000000120 0.000001485 0.000000580 43 1 -0.000000809 -0.000000470 0.000000038 44 1 -0.000001848 -0.000000863 0.000000078 45 1 -0.000001492 -0.000000594 0.000000174 46 1 0.000002238 -0.000000186 -0.000000704 47 1 0.000002253 -0.000001632 -0.000001278 48 1 0.000001927 -0.000000601 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000079 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -3.64D-12 DEPred=-1.86D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.13313555D-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= 2.12427234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.711500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.947797 6.665222 2 9 0 -2.011098 10.803290 2.889606 3 9 0 2.350932 9.528687 -0.056985 4 8 0 1.107002 8.410711 4.442774 5 7 0 1.133991 11.171114 5.057339 6 7 0 2.182952 10.901961 5.860256 7 7 0 2.700939 12.556576 4.412206 8 7 0 -0.483141 7.355963 6.490738 9 7 0 3.712791 4.224515 12.038961 10 6 0 3.095339 11.756900 5.438479 11 6 0 1.461388 12.153669 4.199003 12 6 0 -0.086796 10.393106 5.138049 13 6 0 -0.044966 9.172889 4.182939 14 6 0 -1.330295 8.308148 4.366301 15 6 0 -1.303747 7.079571 3.447136 16 6 0 -1.463348 7.861022 5.798929 17 6 0 -2.194675 7.256112 8.036019 18 6 0 -0.876022 7.013155 7.769754 19 6 0 2.938109 4.697860 11.320194 20 6 0 0.107448 6.424299 8.696802 21 6 0 -0.143001 6.371727 10.074288 22 6 0 0.779607 5.803429 10.938313 23 6 0 1.975758 5.285415 10.427473 24 6 0 2.242382 5.339999 9.055127 25 6 0 1.310131 5.907387 8.199170 26 6 0 0.061333 9.664375 2.744309 27 6 0 1.175564 9.352831 1.966136 28 6 0 1.266260 9.841966 0.672080 29 6 0 0.287212 10.640516 0.103481 30 6 0 -0.829299 10.957349 0.870815 31 6 0 -0.919834 10.467439 2.162852 32 1 0 4.075936 11.809837 5.889736 33 1 0 0.773291 12.537839 3.458320 34 1 0 0.973097 7.974706 5.303980 35 1 0 -2.195484 8.928514 4.118936 36 1 0 -2.751176 7.051685 8.938605 37 1 0 -1.057091 6.792214 10.479408 38 1 0 0.584390 5.765867 12.003941 39 1 0 3.171339 4.937248 8.667585 40 1 0 1.505749 5.947138 7.133904 41 1 0 1.965745 8.735913 2.374027 42 1 0 0.400656 11.001990 -0.911403 43 1 0 -1.628465 11.578197 0.483446 44 1 0 -0.935170 11.038208 4.903892 45 1 0 -0.171186 10.053161 6.171757 46 1 0 -0.415898 6.479005 3.655715 47 1 0 -2.191684 6.465504 3.611387 48 1 0 -1.283292 7.386202 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828591 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660338 4.226028 4.800528 0.000000 5 N 5.455333 3.837440 5.507706 2.828116 0.000000 6 N 5.988006 5.140482 6.076829 3.061576 1.348124 7 N 7.641825 5.253153 5.409648 4.441819 2.188841 8 N 2.555499 5.214102 7.458242 2.799143 4.384646 9 N 9.343796 12.639378 13.277832 9.056292 10.180790 10 C 7.260719 5.786348 5.976555 4.017697 2.082139 11 C 6.583851 3.949202 5.078903 3.767591 1.345119 12 C 4.072411 2.987756 5.803285 2.416289 1.449872 13 C 4.022150 2.862969 4.883019 1.405510 2.479398 14 C 2.842661 2.978230 5.882738 2.440653 3.840157 15 C 3.723321 3.831092 5.624385 2.928300 5.027528 16 C 1.734084 4.173863 7.184815 2.957704 4.272333 17 C 1.716941 6.253138 9.556352 5.014537 5.939679 18 C 2.539520 6.282464 8.831703 4.117565 5.355928 19 C 8.188671 11.525872 12.374242 8.027273 9.185924 20 C 3.984497 7.575442 9.555064 4.800177 6.068915 21 C 4.696627 8.645704 10.900863 6.118326 7.059363 22 C 6.071654 9.877668 11.715084 7.006935 7.970162 23 C 6.755329 10.156840 11.316801 6.807263 8.011764 24 C 6.293536 9.271100 10.029331 5.656161 7.156308 25 C 4.977569 7.949333 9.075306 4.518672 6.132613 26 C 5.240895 2.369222 3.620487 2.355818 2.961581 27 C 6.417438 3.620973 2.346366 2.650666 3.586561 28 C 7.575786 4.072179 1.343947 4.036334 4.584171 29 C 7.802004 3.615414 2.349650 4.947075 5.053640 30 C 6.869161 2.344334 3.607736 4.795156 4.628951 31 C 5.549287 1.353449 4.062862 3.679163 3.618205 32 H 8.066214 6.860459 6.598695 4.739443 3.123443 33 H 6.731480 3.329402 4.888897 4.256019 2.134222 34 H 4.164951 4.768176 5.749194 0.974529 3.209944 35 H 2.834521 2.249452 6.202292 3.358482 4.122530 36 H 2.452789 7.156301 10.634270 6.078239 6.865016 37 H 4.417692 8.637358 11.406949 6.613908 7.305781 38 H 6.771038 10.732348 12.757171 8.027426 8.818958 39 H 7.120631 9.728985 9.893053 5.845978 7.486371 40 H 4.918568 7.346053 8.077791 3.670200 5.633848 41 H 6.582426 4.511669 2.585861 2.263385 3.717819 42 H 8.834463 4.505964 2.589252 5.990063 6.016000 43 H 7.292134 2.556657 4.508675 5.761251 5.358859 44 H 4.094526 2.295682 6.139008 3.359588 2.079095 45 H 3.531355 3.836729 6.740429 2.705695 2.048227 46 H 4.207420 4.672369 5.544371 2.582669 5.136398 47 H 3.481103 4.401132 6.593588 3.918720 5.940846 48 H 4.619294 3.528020 4.881548 3.307611 5.218791 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481033 6.442439 0.000000 9 N 9.225242 11.340832 7.628538 0.000000 10 C 1.319571 1.359510 5.768970 10.034163 0.000000 11 C 2.201634 1.320710 5.661380 11.375643 2.088905 12 C 2.435625 3.602626 3.348297 10.005547 3.475079 13 C 3.281265 4.363701 2.969706 10.016198 4.256173 14 C 4.615482 5.856799 2.477409 10.048805 5.712241 15 C 5.708842 6.853207 3.164380 10.350674 6.722709 16 C 4.748323 6.427480 1.301726 8.885640 6.007447 17 C 6.098342 8.074278 2.308076 7.753211 7.415427 18 C 5.303424 7.402518 1.381215 6.860018 6.611329 19 C 8.298919 10.465943 6.487997 1.157935 9.189632 20 C 5.692378 7.917624 2.466478 5.385868 6.926817 21 C 6.609928 8.854350 3.731789 4.830899 7.808820 22 C 7.331512 9.585749 4.877071 3.508270 8.429390 23 C 7.242098 9.464624 5.082444 2.596090 8.247645 24 C 6.414527 8.593368 4.250727 3.508514 7.415140 25 C 5.583735 7.777348 2.869309 4.832063 6.710081 26 C 3.967621 4.256081 4.434066 11.371709 4.565349 27 C 4.310314 4.309758 5.216397 11.584427 4.639209 28 C 5.374113 4.839004 6.564860 12.913066 5.452620 29 C 6.066518 5.297403 7.223487 13.976957 6.131403 30 C 5.828486 5.249910 6.683812 13.809024 6.075000 31 C 4.846328 4.747008 5.348138 12.568725 5.339856 32 H 2.099642 2.152052 6.401826 9.771487 1.080743 33 H 3.229944 2.150831 6.134005 12.303634 3.150048 34 H 3.215901 4.977372 1.977843 8.181066 4.339009 35 H 5.108560 6.101130 3.321216 10.943588 6.142782 36 H 6.974703 8.973164 3.350914 7.706359 8.280802 37 H 6.980291 9.173962 4.068995 5.637114 8.203764 38 H 8.165765 10.403265 5.836389 3.487675 9.235942 39 H 6.666019 8.739776 4.893268 3.488171 7.545897 40 H 5.160528 7.247122 2.520741 5.647836 6.257363 41 H 4.110078 4.392283 4.984838 10.808138 4.448956 42 H 7.002996 6.004069 8.298571 14.987205 6.939179 43 H 6.625275 5.927572 7.431458 14.701550 6.848256 44 H 3.264334 3.970955 4.035013 10.905923 4.128838 45 H 2.521797 4.196690 2.733850 9.136874 3.756410 46 H 5.583598 6.871959 2.968322 9.612888 6.585075 47 H 6.623972 7.853676 3.464491 10.531328 7.699984 48 H 6.029591 6.830813 4.169386 11.308699 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339822 1.550134 0.000000 14 C 4.754946 2.547339 1.559958 0.000000 15 C 5.827327 3.914035 2.551061 1.534591 0.000000 16 C 5.435132 2.956875 2.518775 1.506668 2.483358 17 C 7.216339 4.762575 4.810563 3.914175 4.677902 18 C 6.681215 4.355780 4.268530 3.669722 4.344236 19 C 10.415429 8.933353 8.936724 8.922448 9.254779 20 C 7.408713 5.334218 5.287054 4.936520 5.475386 21 C 8.397851 6.367190 6.524118 6.143331 6.765170 22 C 9.284863 7.447071 7.593963 7.342796 7.879508 23 C 9.286083 7.636796 7.628236 7.536890 7.918286 24 C 8.403452 6.804592 6.607664 6.599926 6.859352 25 C 7.418912 5.607454 5.350692 5.237021 5.548711 26 C 3.205132 2.506588 1.523979 2.531173 3.006429 27 C 3.593339 3.568860 2.536984 3.623739 3.675330 28 C 4.221520 4.698872 3.806981 4.768854 4.683662 29 C 4.521241 5.054500 4.348131 5.121318 5.137266 30 C 4.213699 4.367948 3.843129 4.414486 4.679711 31 C 3.558019 3.090514 2.553822 3.112267 3.643408 32 H 3.132517 4.460997 5.181552 6.618913 7.568533 33 H 1.081515 2.856767 3.538009 4.810384 5.840111 34 H 4.350073 2.645669 1.931017 2.509191 3.071343 35 H 4.876550 2.762279 2.165304 1.092975 2.159884 36 H 8.138782 5.719112 5.868513 4.950108 5.679090 37 H 8.633158 6.514446 6.807168 6.304187 7.042461 38 H 10.123744 8.306762 8.554061 8.274222 8.860575 39 H 8.658458 7.269075 6.956818 7.080164 7.202016 40 H 6.865613 5.127014 4.638791 4.612715 4.771575 41 H 3.907169 3.820868 2.739721 3.875051 3.818980 42 H 5.344881 6.099526 5.431068 6.173097 6.106326 43 H 4.866592 5.044453 4.688200 5.085143 5.396900 44 H 2.735802 1.091203 2.188984 2.810401 4.234240 45 H 3.311978 1.091438 2.178580 2.765551 4.189092 46 H 6.001764 4.198311 2.769940 2.164907 1.091999 47 H 6.785680 4.710341 3.502143 2.169614 1.092012 48 H 5.788105 4.239773 2.812165 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737104 6.608777 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715932 3.024243 2.501925 3.721203 1.401056 22 C 5.973091 4.402267 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939387 3.765113 2.454976 2.421166 25 C 4.155723 3.758902 2.487244 3.722104 1.400458 26 C 3.861015 6.236305 5.758706 10.319298 6.777344 27 C 4.886681 7.252463 6.585216 10.595930 7.417482 28 C 6.136732 8.537700 7.935270 11.943167 8.798833 29 C 6.574813 8.974358 8.560525 12.967539 9.573608 30 C 5.854534 8.179460 7.946962 12.750063 9.092421 31 C 4.506648 6.814098 6.585693 11.490374 7.752084 32 H 6.803312 8.041362 7.145944 9.020241 7.254829 33 H 5.688025 7.593471 7.199363 11.311975 8.078392 34 H 2.488807 4.244431 3.228600 7.126979 3.829406 35 H 2.120834 4.259163 4.328747 9.803587 5.703635 36 H 3.488710 1.079882 2.209956 6.601547 2.936633 37 H 4.818120 2.734858 2.724670 4.588558 2.160832 38 H 6.861857 5.068376 4.649395 2.673600 3.405609 39 H 6.185302 5.879636 4.636445 2.673582 3.405819 40 H 3.776327 4.027452 2.685801 4.597540 2.150716 41 H 4.924842 7.180325 6.336987 9.863330 6.983861 42 H 7.639943 10.041100 9.638630 13.992593 10.647010 43 H 6.488374 8.720227 8.631109 13.624526 9.850648 44 H 3.342839 5.069597 4.941428 9.816884 6.063115 45 H 2.571800 3.923450 3.505997 8.053158 4.429687 46 H 2.756899 4.791139 4.174009 8.553717 5.068476 47 H 2.695048 4.494713 4.395783 9.426826 5.581143 48 H 3.437680 5.711738 5.399113 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038151 9.086502 9.048277 7.955100 6.740175 27 C 8.738863 9.656863 9.422230 8.215517 7.123195 28 C 10.120776 11.042743 10.790424 9.565355 8.493522 29 C 10.854706 11.875750 11.752153 10.585374 9.433400 30 C 10.305477 11.423923 11.461628 10.390997 9.153364 31 C 8.942548 10.082154 10.175549 9.153891 7.886948 32 H 8.054995 8.510632 8.220091 7.432391 6.915351 33 H 9.090191 10.064921 10.129792 9.235334 8.168644 34 H 5.154712 6.041324 5.872632 4.756456 3.573447 35 H 6.798240 8.069773 8.394586 7.545732 6.169672 36 H 2.924841 4.245399 5.261212 5.280063 4.283737 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145308 1.083807 41 H 8.326477 9.129808 8.761509 7.499724 6.508662 42 H 11.933998 12.945440 12.795713 11.609557 10.477817 43 H 11.013545 12.184047 12.307444 11.285933 10.016277 44 H 7.009748 8.170533 8.489880 7.732992 6.498119 45 H 5.365025 6.456337 6.741801 6.029347 4.846869 46 H 6.425268 7.410930 7.280205 6.125148 4.893762 47 H 6.780486 7.934152 8.075842 7.110697 5.798444 48 H 7.825602 8.926434 8.915811 7.805245 6.523430 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532970 5.462937 6.244256 7.014448 7.069486 33 H 3.045241 3.540157 3.908182 3.884720 3.429494 34 H 3.199720 3.616825 5.002709 5.884060 5.638949 35 H 2.743048 4.022257 4.969797 5.021813 4.066070 36 H 7.287363 8.326457 9.605254 10.008542 9.167173 37 H 8.326580 9.166096 10.530082 11.147934 10.474985 38 H 10.060454 10.675829 12.061949 12.863571 12.365133 39 H 8.191646 8.269819 9.571504 10.685940 10.631856 40 H 5.930660 6.197870 7.548656 8.540461 8.353500 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166434 1.083592 44 H 2.746677 3.990752 4.917878 4.969539 4.035277 45 H 3.457257 4.471180 5.688348 6.113844 5.417625 46 H 3.347385 3.694090 4.800129 5.516421 5.289815 47 H 4.007578 4.730948 5.656624 5.990079 5.435393 48 H 2.667837 3.178198 3.938670 4.280920 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375690 0.000000 33 H 2.971779 4.165241 0.000000 34 H 4.434365 4.967792 4.926314 0.000000 35 H 2.796755 7.125199 4.719880 3.514823 0.000000 36 H 7.805897 8.862566 8.517822 5.285138 5.201970 37 H 9.093471 8.519953 9.255171 5.683749 6.805536 38 H 11.009746 9.279222 10.905179 7.065376 8.938867 39 H 9.467432 7.467746 9.521348 5.037089 8.088461 40 H 7.143384 6.521124 7.581804 2.782692 5.628300 41 H 3.371847 5.124658 4.129441 3.185814 4.516374 42 H 3.388286 7.772759 4.646737 6.937082 6.028561 43 H 2.134559 7.862685 3.941982 6.556737 4.534216 44 H 2.799877 5.165122 2.693959 3.631335 2.579797 45 H 4.099198 4.604725 3.798475 2.526340 3.094622 46 H 4.288380 7.320191 6.177589 2.623586 3.062939 47 H 4.441997 8.546100 6.759272 3.893379 2.514765 48 H 3.111571 7.776591 5.647224 3.725151 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304631 0.000000 38 H 4.709099 2.464153 0.000000 39 H 6.294481 4.960164 4.302347 0.000000 40 H 4.753776 4.298221 4.959740 2.479162 0.000000 41 H 8.257098 8.866381 10.171753 7.449308 5.535819 42 H 11.070755 12.231018 13.937605 11.671109 9.565548 43 H 9.656060 11.097357 13.092047 11.581038 9.260707 44 H 5.955598 7.009258 8.973145 8.261386 6.070422 45 H 4.829146 5.474893 7.277784 6.601075 4.538420 46 H 5.804345 6.860905 8.438129 6.353277 4.009166 47 H 5.388497 6.968770 8.867415 7.527465 5.133015 48 H 6.710701 8.105404 9.918131 8.070733 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485096 5.966858 4.506949 0.000000 45 H 4.552403 7.169270 6.066818 1.778052 0.000000 46 H 3.522582 6.479407 6.126611 4.755410 4.377779 47 H 4.895920 6.910539 6.020037 4.915182 4.848628 48 H 3.518322 5.183447 4.621814 4.442185 4.752202 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722483 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8911366528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000046 -0.000006 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2260 856. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000002930 -0.000001220 2 9 -0.000000857 -0.000001388 -0.000000288 3 9 0.000001084 0.000002840 0.000000813 4 8 0.000000737 0.000000660 0.000000387 5 7 -0.000001659 0.000000902 0.000000779 6 7 -0.000001957 0.000001000 0.000001182 7 7 -0.000003079 0.000002294 0.000001751 8 7 0.000000686 -0.000001038 -0.000000554 9 7 0.000001332 0.000001173 0.000000277 10 6 -0.000002774 0.000002362 0.000001505 11 6 -0.000002344 0.000001283 0.000001188 12 6 -0.000001693 -0.000000346 0.000000381 13 6 -0.000000136 -0.000000039 0.000000140 14 6 0.000000611 -0.000000953 -0.000000539 15 6 0.000001678 -0.000000919 -0.000000890 16 6 0.000000070 -0.000001421 -0.000000749 17 6 0.000000047 -0.000002475 -0.000001079 18 6 0.000000384 -0.000001564 -0.000000752 19 6 0.000000927 0.000000981 -0.000000302 20 6 0.000000563 -0.000000813 -0.000000537 21 6 0.000000087 -0.000001421 -0.000000384 22 6 0.000000268 -0.000000802 -0.000000408 23 6 0.000001118 0.000000101 -0.000000092 24 6 0.000001377 0.000000720 -0.000000128 25 6 0.000001583 0.000000086 -0.000000386 26 6 -0.000000152 0.000000553 -0.000000076 27 6 0.000000586 0.000001426 0.000000371 28 6 0.000000518 0.000001797 0.000000734 29 6 -0.000000025 0.000001266 0.000000368 30 6 -0.000000353 0.000000111 0.000000182 31 6 -0.000000606 -0.000000313 -0.000000017 32 1 -0.000002804 0.000002895 0.000001953 33 1 -0.000002512 0.000000829 0.000001089 34 1 0.000000439 0.000000626 0.000000083 35 1 0.000000148 -0.000001811 -0.000000740 36 1 0.000000084 -0.000003274 -0.000001332 37 1 -0.000000235 -0.000002278 -0.000000832 38 1 -0.000000010 -0.000001283 -0.000000505 39 1 0.000001875 0.000001570 0.000000077 40 1 0.000001560 0.000000550 -0.000000154 41 1 0.000000796 0.000002010 0.000000600 42 1 0.000000118 0.000001468 0.000000578 43 1 -0.000000836 -0.000000463 0.000000048 44 1 -0.000001932 -0.000001026 0.000000288 45 1 -0.000001435 -0.000000460 0.000000118 46 1 0.000002272 -0.000000224 -0.000000710 47 1 0.000002340 -0.000001585 -0.000001355 48 1 0.000001947 -0.000000676 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000098 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= 1.68D-11 DEPred=-4.71D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.41408988D-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: 0.49619 0.50381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 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-3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 0.00000 -0.00000 0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 0.00000 -0.00000 0.00000 0.00000 -3.11097 D102 0.02606 0.00000 -0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.796426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.947820 6.665228 2 9 0 -2.011090 10.803289 2.889615 3 9 0 2.350932 9.528688 -0.056990 4 8 0 1.107011 8.410704 4.442773 5 7 0 1.133991 11.171120 5.057326 6 7 0 2.182973 10.901968 5.860217 7 7 0 2.700905 12.556617 4.412186 8 7 0 -0.483139 7.355955 6.490739 9 7 0 3.712769 4.224486 12.038969 10 6 0 3.095339 11.756929 5.438436 11 6 0 1.461355 12.153696 4.199001 12 6 0 -0.086786 10.393098 5.138052 13 6 0 -0.044957 9.172883 4.182939 14 6 0 -1.330287 8.308143 4.366301 15 6 0 -1.303736 7.079563 3.447140 16 6 0 -1.463343 7.861022 5.798931 17 6 0 -2.194670 7.256134 8.036027 18 6 0 -0.876020 7.013159 7.769758 19 6 0 2.938092 4.697837 11.320200 20 6 0 0.107446 6.424296 8.696807 21 6 0 -0.143008 6.371720 10.074292 22 6 0 0.779596 5.803415 10.938318 23 6 0 1.975747 5.285399 10.427479 24 6 0 2.242375 5.339987 9.055134 25 6 0 1.310129 5.907382 8.199176 26 6 0 0.061340 9.664372 2.744310 27 6 0 1.175568 9.352829 1.966133 28 6 0 1.266262 9.841967 0.672079 29 6 0 0.287213 10.640519 0.103484 30 6 0 -0.829296 10.957352 0.870820 31 6 0 -0.919829 10.467438 2.162857 32 1 0 4.075944 11.809871 5.889672 33 1 0 0.773238 12.537870 3.458340 34 1 0 0.973105 7.974698 5.303978 35 1 0 -2.195475 8.928508 4.118932 36 1 0 -2.751170 7.051720 8.938616 37 1 0 -1.057098 6.792207 10.479411 38 1 0 0.584376 5.765849 12.003945 39 1 0 3.171332 4.937235 8.667593 40 1 0 1.505751 5.947136 7.133911 41 1 0 1.965750 8.735909 2.374022 42 1 0 0.400656 11.001995 -0.911399 43 1 0 -1.628461 11.578201 0.483456 44 1 0 -0.935170 11.038191 4.903910 45 1 0 -0.171158 10.053149 6.171761 46 1 0 -0.415891 6.478994 3.655726 47 1 0 -2.191677 6.465499 3.611386 48 1 0 -1.283274 7.386190 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660338 4.226028 4.800531 0.000000 5 N 5.455322 3.837422 5.507700 2.828126 0.000000 6 N 5.988014 5.140465 6.076796 3.061574 1.348124 7 N 7.641812 5.253121 5.409655 4.441849 2.188842 8 N 2.555499 5.214100 7.458249 2.799149 4.384662 9 N 9.343795 12.639379 13.277853 9.056301 10.180823 10 C 7.260721 5.786323 5.976529 4.017712 2.082138 11 C 6.583828 3.949173 5.078924 3.767621 1.345119 12 C 4.072394 2.987754 5.803287 2.416289 1.449873 13 C 4.022145 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840159 15 C 3.723331 3.831099 5.624388 2.928298 5.027530 16 C 1.734084 4.173857 7.184818 2.957707 4.272338 17 C 1.716941 6.253125 9.556355 5.014539 5.939676 18 C 2.539520 6.282457 8.831709 4.117569 5.355938 19 C 8.188670 11.525872 12.374261 8.027281 9.185955 20 C 3.984497 7.575438 9.555074 4.800182 6.068933 21 C 4.696627 8.645700 10.900875 6.118334 7.059385 22 C 6.071653 9.877666 11.715099 7.006944 7.970189 23 C 6.755329 10.156839 11.316817 6.807271 8.011791 24 C 6.293537 9.271098 10.029347 5.656167 7.156332 25 C 4.977571 7.949329 9.075318 4.518677 6.132632 26 C 5.240889 2.369221 3.620487 2.355820 2.961574 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801996 3.615414 2.349650 4.947077 5.053625 30 C 6.869151 2.344334 3.607736 4.795158 4.628933 31 C 5.549276 1.353449 4.062862 3.679165 3.618190 32 H 8.066225 6.860433 6.598655 4.739453 3.123442 33 H 6.731444 3.329369 4.888951 4.256055 2.134223 34 H 4.164952 4.768175 5.749197 0.974528 3.209958 35 H 2.834519 2.249450 6.202287 3.358483 4.122528 36 H 2.452789 7.156285 10.634272 6.078240 6.865009 37 H 4.417690 8.637354 11.406960 6.613917 7.305802 38 H 6.771036 10.732346 12.757187 8.027436 8.818987 39 H 7.120632 9.728984 9.893071 5.845983 7.486395 40 H 4.918571 7.346049 8.077803 3.670202 5.633863 41 H 6.582427 4.511668 2.585862 2.263387 3.717822 42 H 8.834455 4.505964 2.589252 5.990066 6.015985 43 H 7.292121 2.556657 4.508675 5.761253 5.358839 44 H 4.094487 2.295684 6.139022 3.359589 2.079095 45 H 3.531350 3.836736 6.740426 2.705687 2.048228 46 H 4.207426 4.672378 5.544385 2.582669 5.136406 47 H 3.481120 4.401135 6.593588 3.918720 5.940848 48 H 4.619305 3.528033 4.881544 3.307603 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481062 6.442469 0.000000 9 N 9.225293 11.340904 7.628539 0.000000 10 C 1.319571 1.359510 5.769004 10.034239 0.000000 11 C 2.201634 1.320710 5.661399 11.375690 2.088905 12 C 2.435626 3.602626 3.348297 10.005551 3.475080 13 C 3.281260 4.363710 2.969709 10.016204 4.256174 14 C 4.615486 5.856804 2.477409 10.048806 5.712246 15 C 5.708841 6.853217 3.164375 10.350668 6.722713 16 C 4.748339 6.427490 1.301726 8.885641 6.007464 17 C 6.098361 8.074280 2.308077 7.753210 7.415445 18 C 5.303454 7.402541 1.381215 6.860018 6.611362 19 C 8.298968 10.466009 6.487998 1.157935 9.189704 20 C 5.692416 7.917662 2.466478 5.385867 6.926865 21 C 6.609975 8.854391 3.731791 4.830899 7.808875 22 C 7.331563 9.585800 4.877073 3.508269 8.429454 23 C 7.242146 9.464683 5.082445 2.596090 8.247711 24 C 6.414566 8.593426 4.250727 3.508514 7.415200 25 C 5.583769 7.777395 2.869308 4.832063 6.710131 26 C 3.967600 4.256078 4.434069 11.371718 4.565332 27 C 4.310288 4.309766 5.216403 11.584442 4.639192 28 C 5.374080 4.839001 6.564866 12.913082 5.452592 29 C 6.066484 5.297382 7.223491 13.976971 6.131366 30 C 5.828456 5.249879 6.683813 13.809032 6.074964 31 C 4.846304 4.746985 5.348139 12.568732 5.339829 32 H 2.099642 2.152052 6.401866 9.771582 1.080743 33 H 3.229944 2.150831 6.134017 12.303674 3.150048 34 H 3.215912 4.977405 1.977850 8.181073 4.339035 35 H 5.108564 6.101124 3.321217 10.943589 6.142781 36 H 6.974720 8.973159 3.350915 7.706357 8.280816 37 H 6.980340 9.173997 4.068998 5.637113 8.203817 38 H 8.165821 10.403318 5.836391 3.487674 9.236010 39 H 6.666053 8.739839 4.893267 3.488172 7.545956 40 H 5.160551 7.247166 2.520738 5.647836 6.257405 41 H 4.110055 4.392309 4.984846 10.808155 4.448951 42 H 7.002960 6.004045 8.298575 14.987220 6.939139 43 H 6.625246 5.927532 7.431458 14.701556 6.848216 44 H 3.264337 3.970951 4.034999 10.905915 4.128838 45 H 2.521802 4.196689 2.733850 9.136867 3.756412 46 H 5.583599 6.871983 2.968313 9.612877 6.585088 47 H 6.623976 7.853684 3.464489 10.531323 7.699991 48 H 6.029579 6.830816 4.169381 11.308690 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956870 2.518775 1.506668 2.483359 17 C 7.216329 4.762560 4.810559 3.914175 4.677908 18 C 6.681224 4.355773 4.268530 3.669722 4.344235 19 C 10.415472 8.933356 8.936729 8.922448 9.254772 20 C 7.408735 5.334215 5.287056 4.936520 5.475383 21 C 8.397873 6.367190 6.524123 6.143332 6.765167 22 C 9.284894 7.447073 7.593968 7.342797 7.879504 23 C 9.286121 7.636797 7.628241 7.536890 7.918281 24 C 8.403490 6.804591 6.607667 6.599925 6.859346 25 C 7.418942 5.607450 5.350693 5.237020 5.548707 26 C 3.205138 2.506589 1.523980 2.531173 3.006433 27 C 3.593359 3.568861 2.536984 3.623739 3.675333 28 C 4.221533 4.698873 3.806982 4.768854 4.683666 29 C 4.521236 5.054500 4.348131 5.121318 5.137272 30 C 4.213681 4.367948 3.843130 4.414486 4.679718 31 C 3.558003 3.090514 2.553822 3.112267 3.643414 32 H 3.132516 4.460998 5.181551 6.618920 7.568537 33 H 1.081515 2.856767 3.538025 4.810385 5.840125 34 H 4.350102 2.645668 1.931017 2.509190 3.071339 35 H 4.876542 2.762282 2.165304 1.092975 2.159884 36 H 8.138764 5.719094 5.868508 4.950108 5.679098 37 H 8.633175 6.514448 6.807173 6.304189 7.042460 38 H 10.123775 8.306766 8.554067 8.274224 8.860571 39 H 8.658501 7.269074 6.956821 7.080163 7.202009 40 H 6.865643 5.127007 4.638790 4.612713 4.771571 41 H 3.907203 3.820870 2.739721 3.875051 3.818980 42 H 5.344875 6.099526 5.431069 6.173097 6.106332 43 H 4.866563 5.044452 4.688199 5.085143 5.396907 44 H 2.735797 1.091203 2.188984 2.810392 4.234236 45 H 3.311975 1.091438 2.178579 2.765558 4.189094 46 H 6.001787 4.198311 2.769943 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024241 2.501925 3.721202 1.401056 22 C 5.973092 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939389 3.765114 2.454975 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236301 5.758706 10.319305 6.777347 27 C 4.886683 7.252464 6.585220 10.595943 7.417490 28 C 6.136733 8.537699 7.935274 11.943182 8.798840 29 C 6.574813 8.974355 8.560526 12.967550 9.573612 30 C 5.854532 8.179452 7.946960 12.750070 9.092422 31 C 4.506645 6.814090 6.585690 11.490378 7.752083 32 H 6.803333 8.041390 7.145987 9.020331 7.254888 33 H 5.688019 7.593446 7.199362 11.312009 8.078403 34 H 2.488811 4.244434 3.228605 7.126986 3.829413 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601546 2.936634 37 H 4.818122 2.734854 2.724670 4.588557 2.160833 38 H 6.861858 5.068374 4.649395 2.673600 3.405609 39 H 6.185302 5.879638 4.636446 2.673582 3.405819 40 H 3.776327 4.027456 2.685803 4.597539 2.150716 41 H 4.924846 7.180329 6.336994 9.863346 6.983871 42 H 7.639943 10.041097 9.638631 13.992606 10.647015 43 H 6.488371 8.720217 8.631105 13.624531 9.850647 44 H 3.342818 5.069561 4.941403 9.816875 6.063097 45 H 2.571802 3.923440 3.505990 8.053151 4.429678 46 H 2.756898 4.791142 4.174004 8.553706 5.068468 47 H 2.695052 4.494725 4.395787 9.426822 5.581144 48 H 3.437681 5.711743 5.399112 10.229154 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038156 9.086509 9.048284 7.955106 6.740178 27 C 8.738873 9.656874 9.422242 8.215528 7.123203 28 C 10.120785 11.042754 10.790436 9.565367 8.493531 29 C 10.854711 11.875759 11.752163 10.585383 9.433407 30 C 10.305480 11.423927 11.461633 10.391003 9.153367 31 C 8.942549 10.082156 10.175553 9.153894 7.886950 32 H 8.055066 8.510714 8.220174 7.432465 6.915412 33 H 9.090200 10.064939 10.129820 9.235366 8.168668 34 H 5.154721 6.041333 5.872639 4.756461 3.573451 35 H 6.798242 8.069775 8.394587 7.545732 6.169671 36 H 2.924837 4.245395 5.261211 5.280066 4.283740 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326489 9.129822 8.761523 7.499738 6.508673 42 H 11.934004 12.945448 12.795724 11.609567 10.477824 43 H 11.013545 12.184048 12.307448 11.285936 10.016278 44 H 7.009731 8.170519 8.489869 7.732980 6.498103 45 H 5.365023 6.456333 6.741793 6.029335 4.846855 46 H 6.425260 7.410921 7.280195 6.125139 4.893754 47 H 6.780486 7.934151 8.075839 7.110695 5.798444 48 H 7.825599 8.926429 8.915804 7.805237 6.523423 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532949 5.462911 6.244217 7.014402 7.069444 33 H 3.045264 3.540203 3.908225 3.884742 3.429491 34 H 3.199720 3.616827 5.002712 5.884062 5.638950 35 H 2.743045 4.022253 4.969792 5.021807 4.066065 36 H 7.287358 8.326457 9.605253 10.008537 9.167164 37 H 8.326585 9.166105 10.530090 11.147939 10.474986 38 H 10.060461 10.675841 12.061961 12.863579 12.365137 39 H 8.191652 8.269831 9.571517 10.685951 10.631862 40 H 5.930663 6.197878 7.548665 8.540467 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746686 3.990763 4.917891 4.969553 4.035289 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694102 4.800143 5.516436 5.289829 47 H 4.007579 4.730948 5.656625 5.990081 5.435395 48 H 2.667838 3.178194 3.938669 4.280926 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375659 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434365 4.967817 4.926343 0.000000 35 H 2.796750 7.125200 4.719866 3.514823 0.000000 36 H 7.805886 8.862593 8.517788 5.285140 5.201969 37 H 9.093473 8.520022 9.255172 5.683759 6.805540 38 H 11.009750 9.279310 10.905196 7.065386 8.938870 39 H 9.467436 7.467818 9.521388 5.037092 8.088460 40 H 7.143385 6.521172 7.581831 2.782692 5.628298 41 H 3.371846 5.124643 4.129496 3.185817 4.516370 42 H 3.388286 7.772707 4.646757 6.937084 6.028556 43 H 2.134559 7.862639 3.941961 6.556738 4.534211 44 H 2.799887 5.165122 2.693950 3.631330 2.579791 45 H 4.099202 4.604729 3.798470 2.526330 3.094638 46 H 4.288391 7.320202 6.177618 2.623581 3.062939 47 H 4.441999 8.546109 6.759277 3.893378 2.514762 48 H 3.111580 7.776581 5.647240 3.725142 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304620 0.000000 38 H 4.709094 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866393 10.171768 7.449321 5.535829 42 H 11.070749 12.231023 13.937614 11.671120 9.565555 43 H 9.656047 11.097356 13.092049 11.581042 9.260709 44 H 5.955557 7.009241 8.973132 8.261376 6.070407 45 H 4.829133 5.474895 7.277784 6.601061 4.538403 46 H 5.804350 6.860899 8.438120 6.353267 4.009158 47 H 5.388512 6.968771 8.867413 7.527462 5.133016 48 H 6.710709 8.105403 9.918126 8.070724 5.680602 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966872 4.506959 0.000000 45 H 4.552398 7.169271 6.066822 1.778052 0.000000 46 H 3.522591 6.479423 6.126625 4.755407 4.377775 47 H 4.895920 6.910541 6.020040 4.915174 4.848634 48 H 3.518312 5.183453 4.621827 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905483037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000020 0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2071 702. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000002940 -0.000001218 2 9 -0.000001004 -0.000001311 -0.000000258 3 9 0.000001001 0.000002860 0.000000897 4 8 0.000000474 0.000000858 0.000000184 5 7 -0.000002141 0.000000586 0.000000927 6 7 -0.000002063 0.000001491 0.000001156 7 7 -0.000002705 0.000002057 0.000001789 8 7 0.000000605 -0.000000874 -0.000000554 9 7 0.000001270 0.000001276 0.000000132 10 6 -0.000002597 0.000002332 0.000001506 11 6 -0.000002516 0.000001199 0.000001233 12 6 -0.000001378 -0.000000241 0.000000241 13 6 -0.000000142 -0.000000012 0.000000037 14 6 0.000000577 -0.000001067 -0.000000579 15 6 0.000001819 -0.000000872 -0.000000859 16 6 0.000000387 -0.000001520 -0.000000731 17 6 0.000000159 -0.000002623 -0.000001134 18 6 0.000000441 -0.000001494 -0.000000723 19 6 0.000001193 0.000000744 0.000000067 20 6 0.000000631 -0.000000916 -0.000000542 21 6 0.000000221 -0.000001434 -0.000000639 22 6 0.000000350 -0.000000861 -0.000000477 23 6 0.000000942 0.000000223 -0.000000178 24 6 0.000001354 0.000000762 -0.000000117 25 6 0.000001219 0.000000173 -0.000000259 26 6 -0.000000014 0.000000367 0.000000175 27 6 0.000000494 0.000001452 0.000000471 28 6 0.000000508 0.000001843 0.000000585 29 6 0.000000085 0.000001150 0.000000461 30 6 -0.000000418 0.000000087 0.000000147 31 6 -0.000000471 -0.000000276 0.000000021 32 1 -0.000002834 0.000002914 0.000001961 33 1 -0.000002621 0.000000832 0.000000973 34 1 0.000000470 0.000000540 0.000000102 35 1 0.000000119 -0.000001741 -0.000000754 36 1 0.000000036 -0.000003274 -0.000001358 37 1 -0.000000279 -0.000002246 -0.000000843 38 1 0.000000050 -0.000001269 -0.000000531 39 1 0.000001845 0.000001572 0.000000133 40 1 0.000001531 0.000000572 -0.000000189 41 1 0.000000854 0.000002003 0.000000597 42 1 0.000000112 0.000001474 0.000000586 43 1 -0.000000823 -0.000000468 0.000000036 44 1 -0.000001843 -0.000000906 0.000000153 45 1 -0.000001460 -0.000000574 0.000000186 46 1 0.000002253 -0.000000201 -0.000000706 47 1 0.000002278 -0.000001623 -0.000001302 48 1 0.000001939 -0.000000625 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000028 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= -1.64D-11 DEPred=-3.80D-11 R= 4.31D-01 Trust test= 4.31D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.05438717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 -0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D6 -0.88182 -0.00000 0.00000 -0.00000 -0.00000 -0.88182 D7 -2.98004 0.00000 0.00000 -0.00000 -0.00000 -2.98004 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 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D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.508928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947811 6.665226 2 9 0 -2.011091 10.803293 2.889615 3 9 0 2.350927 9.528684 -0.056992 4 8 0 1.107008 8.410705 4.442772 5 7 0 1.133995 11.171117 5.057328 6 7 0 2.182971 10.901965 5.860227 7 7 0 2.700920 12.556601 4.412187 8 7 0 -0.483139 7.355959 6.490740 9 7 0 3.712775 4.224499 12.038970 10 6 0 3.095344 11.756917 5.438445 11 6 0 1.461370 12.153685 4.198998 12 6 0 -0.086786 10.393101 5.138052 13 6 0 -0.044959 9.172885 4.182939 14 6 0 -1.330290 8.308146 4.366302 15 6 0 -1.303742 7.079567 3.447139 16 6 0 -1.463344 7.861023 5.798931 17 6 0 -2.194673 7.256125 8.036024 18 6 0 -0.876021 7.013157 7.769757 19 6 0 2.938097 4.697847 11.320201 20 6 0 0.107446 6.424297 8.696806 21 6 0 -0.143013 6.371709 10.074290 22 6 0 0.779592 5.803407 10.938316 23 6 0 1.975750 5.285406 10.427479 24 6 0 2.242384 5.340006 9.055136 25 6 0 1.310136 5.907398 8.199177 26 6 0 0.061337 9.664372 2.744310 27 6 0 1.175565 9.352828 1.966132 28 6 0 1.266258 9.841965 0.672077 29 6 0 0.287210 10.640518 0.103483 30 6 0 -0.829298 10.957353 0.870820 31 6 0 -0.919831 10.467440 2.162857 32 1 0 4.075947 11.809858 5.889686 33 1 0 0.773259 12.537857 3.458329 34 1 0 0.973102 7.974700 5.303978 35 1 0 -2.195477 8.928512 4.118935 36 1 0 -2.751174 7.051705 8.938612 37 1 0 -1.057109 6.792185 10.479408 38 1 0 0.584367 5.765832 12.003942 39 1 0 3.171347 4.937265 8.667596 40 1 0 1.505762 5.947161 7.133914 41 1 0 1.965746 8.735907 2.374020 42 1 0 0.400652 11.001993 -0.911401 43 1 0 -1.628463 11.578203 0.483456 44 1 0 -0.935167 11.038196 4.903907 45 1 0 -0.171161 10.053153 6.171761 46 1 0 -0.415897 6.478997 3.655723 47 1 0 -2.191683 6.465504 3.611387 48 1 0 -1.283282 7.386196 2.398966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828581 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660339 4.226028 4.800530 0.000000 5 N 5.455330 3.837426 5.507702 2.828123 0.000000 6 N 5.988017 5.140469 6.076807 3.061577 1.348124 7 N 7.641821 5.253129 5.409652 4.441840 2.188842 8 N 2.555499 5.214100 7.458247 2.799148 4.384657 9 N 9.343796 12.639377 13.277851 9.056300 10.180812 10 C 7.260726 5.786329 5.976538 4.017708 2.082139 11 C 6.583840 3.949180 5.078916 3.767612 1.345119 12 C 4.072403 2.987754 5.803287 2.416289 1.449873 13 C 4.022148 2.862968 4.883020 1.405511 2.479399 14 C 2.842661 2.978230 5.882738 2.440653 3.840159 15 C 3.723326 3.831097 5.624386 2.928298 5.027529 16 C 1.734084 4.173858 7.184817 2.957707 4.272337 17 C 1.716941 6.253129 9.556355 5.014540 5.939682 18 C 2.539520 6.282459 8.831708 4.117569 5.355937 19 C 8.188670 11.525871 12.374259 8.027280 9.185945 20 C 3.984497 7.575438 9.555072 4.800182 6.068929 21 C 4.696626 8.645704 10.900877 6.118337 7.059389 22 C 6.071653 9.877669 11.715101 7.006946 7.970190 23 C 6.755329 10.156838 11.316815 6.807270 8.011783 24 C 6.293538 9.271094 10.029341 5.656162 7.156315 25 C 4.977571 7.949326 9.075312 4.518671 6.132616 26 C 5.240892 2.369221 3.620487 2.355820 2.961575 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575784 4.072179 1.343947 4.036336 4.584164 29 C 7.801999 3.615414 2.349650 4.947077 5.053629 30 C 6.869154 2.344334 3.607736 4.795158 4.628937 31 C 5.549280 1.353449 4.062862 3.679164 3.618194 32 H 8.066227 6.860440 6.598669 4.739452 3.123442 33 H 6.731459 3.329377 4.888930 4.256043 2.134223 34 H 4.164953 4.768175 5.749197 0.974529 3.209954 35 H 2.834520 2.249450 6.202287 3.358483 4.122528 36 H 2.452788 7.156290 10.634272 6.078242 6.865016 37 H 4.417689 8.637362 11.406965 6.613923 7.305815 38 H 6.771036 10.732351 12.757191 8.027440 8.818993 39 H 7.120633 9.728977 9.893061 5.845974 7.486371 40 H 4.918572 7.346042 8.077793 3.670190 5.633838 41 H 6.582427 4.511668 2.585862 2.263387 3.717821 42 H 8.834457 4.505964 2.589252 5.990065 6.015988 43 H 7.292125 2.556657 4.508675 5.761253 5.358843 44 H 4.094501 2.295684 6.139020 3.359589 2.079095 45 H 3.531358 3.836734 6.740427 2.705689 2.048227 46 H 4.207421 4.672376 5.544381 2.582670 5.136404 47 H 3.481112 4.401133 6.593586 3.918721 5.940848 48 H 4.619300 3.528030 4.881543 3.307605 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481054 6.442460 0.000000 9 N 9.225277 11.340882 7.628539 0.000000 10 C 1.319571 1.359510 5.768995 10.034216 0.000000 11 C 2.201634 1.320710 5.661393 11.375675 2.088905 12 C 2.435626 3.602626 3.348296 10.005548 3.475080 13 C 3.281262 4.363707 2.969708 10.016203 4.256174 14 C 4.615486 5.856802 2.477409 10.048806 5.712245 15 C 5.708843 6.853213 3.164377 10.350673 6.722712 16 C 4.748336 6.427488 1.301726 8.885641 6.007460 17 C 6.098361 8.074285 2.308076 7.753211 7.415445 18 C 5.303449 7.402537 1.381215 6.860018 6.611355 19 C 8.298953 10.465989 6.487998 1.157935 9.189682 20 C 5.692407 7.917652 2.466478 5.385868 6.926853 21 C 6.609974 8.854392 3.731792 4.830899 7.808873 22 C 7.331559 9.585796 4.877074 3.508269 8.429447 23 C 7.242132 9.464665 5.082445 2.596090 8.247692 24 C 6.414544 8.593397 4.250726 3.508515 7.415170 25 C 5.583747 7.777369 2.869308 4.832063 6.710103 26 C 3.967607 4.256078 4.434068 11.371717 4.565337 27 C 4.310297 4.309763 5.216402 11.584440 4.639197 28 C 5.374091 4.839000 6.564864 12.913080 5.452601 29 C 6.066495 5.297386 7.223490 13.976969 6.131376 30 C 5.828465 5.249887 6.683813 13.809030 6.074974 31 C 4.846311 4.746990 5.348138 12.568730 5.339836 32 H 2.099642 2.152052 6.401855 9.771553 1.080743 33 H 3.229944 2.150831 6.134012 12.303661 3.150048 34 H 3.215910 4.977395 1.977848 8.181072 4.339027 35 H 5.108563 6.101125 3.321217 10.943589 6.142782 36 H 6.974721 8.973167 3.350915 7.706358 8.280819 37 H 6.980347 9.174009 4.068999 5.637113 8.203825 38 H 8.165821 10.403321 5.836392 3.487675 9.236009 39 H 6.666023 8.739799 4.893266 3.488172 7.545917 40 H 5.160521 7.247130 2.520737 5.647836 6.257368 41 H 4.110065 4.392301 4.984844 10.808153 4.448954 42 H 7.002971 6.004050 8.298574 14.987218 6.939150 43 H 6.625254 5.927542 7.431458 14.701554 6.848226 44 H 3.264336 3.970953 4.035001 10.905914 4.128838 45 H 2.521799 4.196690 2.733849 9.136866 3.756411 46 H 5.583601 6.871976 2.968317 9.612884 6.585086 47 H 6.623976 7.853681 3.464492 10.531329 7.699990 48 H 6.029583 6.830813 4.169383 11.308696 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339828 1.550134 0.000000 14 C 4.754947 2.547339 1.559959 0.000000 15 C 5.827333 3.914035 2.551062 1.534591 0.000000 16 C 5.435134 2.956872 2.518775 1.506668 2.483359 17 C 7.216336 4.762567 4.810561 3.914175 4.677905 18 C 6.681223 4.355776 4.268530 3.669722 4.344235 19 C 10.415459 8.933353 8.936727 8.922449 9.254777 20 C 7.408730 5.334216 5.287056 4.936520 5.475384 21 C 8.397878 6.367197 6.524126 6.143333 6.765167 22 C 9.284894 7.447078 7.593970 7.342798 7.879505 23 C 9.286109 7.636795 7.628240 7.536891 7.918285 24 C 8.403468 6.804583 6.607662 6.599925 6.859352 25 C 7.418922 5.607442 5.350688 5.237019 5.548712 26 C 3.205134 2.506589 1.523979 2.531173 3.006431 27 C 3.593351 3.568861 2.536984 3.623739 3.675331 28 C 4.221527 4.698873 3.806982 4.768853 4.683664 29 C 4.521235 5.054500 4.348131 5.121318 5.137269 30 C 4.213684 4.367948 3.843129 4.414486 4.679716 31 C 3.558006 3.090514 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181552 6.618919 7.568536 33 H 1.081515 2.856768 3.538019 4.810383 5.840118 34 H 4.350092 2.645667 1.931016 2.509190 3.071341 35 H 4.876544 2.762281 2.165304 1.092975 2.159884 36 H 8.138775 5.719103 5.868511 4.950108 5.679093 37 H 8.633190 6.514461 6.807180 6.304191 7.042458 38 H 10.123781 8.306775 8.554072 8.274225 8.860571 39 H 8.658470 7.269061 6.956813 7.080162 7.202017 40 H 6.865613 5.126993 4.638780 4.612712 4.771579 41 H 3.907191 3.820870 2.739721 3.875051 3.818979 42 H 5.344875 6.099526 5.431068 6.173097 6.106329 43 H 4.866570 5.044452 4.688199 5.085143 5.396905 44 H 2.735800 1.091203 2.188984 2.810394 4.234237 45 H 3.311976 1.091438 2.178580 2.765557 4.189094 46 H 6.001780 4.198312 2.769943 2.164907 1.091999 47 H 6.785682 4.710341 3.502143 2.169614 1.092012 48 H 5.788107 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319304 6.777347 27 C 4.886683 7.252465 6.585220 10.595941 7.417489 28 C 6.136733 8.537700 7.935274 11.943179 8.798839 29 C 6.574813 8.974356 8.560526 12.967548 9.573612 30 C 5.854532 8.179455 7.946961 12.750068 9.092422 31 C 4.506645 6.814093 6.585691 11.490377 7.752084 32 H 6.803329 8.041388 7.145977 9.020304 7.254873 33 H 5.688021 7.593458 7.199364 11.311998 8.078401 34 H 2.488810 4.244435 3.228605 7.126985 3.829412 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488710 1.079882 2.209956 6.601546 2.936634 37 H 4.818122 2.734852 2.724670 4.588557 2.160833 38 H 6.861859 5.068373 4.649395 2.673600 3.405609 39 H 6.185302 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027457 2.685803 4.597540 2.150716 41 H 4.924845 7.180329 6.336993 9.863344 6.983870 42 H 7.639943 10.041098 9.638631 13.992604 10.647014 43 H 6.488371 8.720220 8.631106 13.624530 9.850647 44 H 3.342823 5.069574 4.941410 9.816875 6.063101 45 H 2.571803 3.923448 3.505994 8.053150 4.429680 46 H 2.756898 4.791138 4.174005 8.553712 5.068471 47 H 2.695051 4.494720 4.395786 9.426827 5.581146 48 H 3.437681 5.711740 5.399113 10.229159 6.520902 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038159 9.086511 9.048283 7.955101 6.740173 27 C 8.738875 9.656876 9.422240 8.215523 7.123198 28 C 10.120787 11.042756 10.790434 9.565361 8.493526 29 C 10.854714 11.875761 11.752161 10.585378 9.433402 30 C 10.305483 11.423929 11.461632 10.390998 9.153362 31 C 8.942552 10.082159 10.175552 9.153890 7.886945 32 H 8.055061 8.510703 8.220150 7.432430 6.915381 33 H 9.090208 10.064942 10.129811 9.235347 8.168651 34 H 5.154724 6.041335 5.872638 4.756456 3.573445 35 H 6.798243 8.069775 8.394587 7.545732 6.169670 36 H 2.924836 4.245395 5.261212 5.280067 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326491 9.129824 8.761521 7.499732 6.508667 42 H 11.934006 12.945450 12.795722 11.609562 10.477819 43 H 11.013548 12.184051 12.307447 11.285932 10.016274 44 H 7.009741 8.170527 8.489870 7.732975 6.498098 45 H 5.365031 6.456340 6.741793 6.029329 4.846849 46 H 6.425261 7.410923 7.280200 6.125146 4.893761 47 H 6.780485 7.934151 8.075844 7.110703 5.798452 48 H 7.825599 8.926431 8.915808 7.805242 6.523428 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532955 5.462920 6.244230 7.014416 7.069456 33 H 3.045254 3.540185 3.908207 3.884731 3.429487 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743045 4.022254 4.969792 5.021808 4.066066 36 H 7.287361 8.326458 9.605254 10.008539 9.167167 37 H 8.326591 9.166110 10.530096 11.147945 10.474993 38 H 10.060465 10.675845 12.061964 12.863584 12.365142 39 H 8.191644 8.269822 9.571508 10.685943 10.631854 40 H 5.930653 6.197867 7.548655 8.540458 8.353494 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746684 3.990761 4.917888 4.969550 4.035286 45 H 3.457257 4.471178 5.688347 6.113845 5.417628 46 H 3.347393 3.694099 4.800139 5.516432 5.289826 47 H 4.007578 4.730947 5.656623 5.990078 5.435393 48 H 2.667836 3.178193 3.938667 4.280923 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375668 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967810 4.926333 0.000000 35 H 2.796751 7.125200 4.719869 3.514823 0.000000 36 H 7.805890 8.862592 8.517804 5.285141 5.201969 37 H 9.093479 8.520027 9.255190 5.683764 6.805541 38 H 11.009754 9.279305 10.905205 7.065390 8.938870 39 H 9.467428 7.467772 9.521359 5.037084 8.088459 40 H 7.143377 6.521132 7.581804 2.782680 5.628297 41 H 3.371846 5.124649 4.129476 3.185817 4.516371 42 H 3.388286 7.772723 4.646746 6.937084 6.028556 43 H 2.134559 7.862651 3.941964 6.556737 4.534212 44 H 2.799885 5.165122 2.693955 3.631330 2.579792 45 H 4.099201 4.604726 3.798472 2.526331 3.094635 46 H 4.288389 7.320201 6.177608 2.623584 3.062939 47 H 4.441997 8.546108 6.759273 3.893379 2.514762 48 H 3.111577 7.776583 5.647231 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304617 0.000000 38 H 4.709092 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753784 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866398 10.171772 7.449312 5.535817 42 H 11.070751 12.231029 13.937618 11.671112 9.565547 43 H 9.656051 11.097363 13.092053 11.581035 9.260701 44 H 5.955572 7.009258 8.973143 8.261366 6.070396 45 H 4.829143 5.474910 7.277793 6.601050 4.538389 46 H 5.804345 6.860897 8.438121 6.353277 4.009169 47 H 5.388505 6.968765 8.867411 7.527473 5.133028 48 H 6.710705 8.105402 9.918127 8.070731 5.680609 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485104 5.966869 4.506956 0.000000 45 H 4.552399 7.169271 6.066821 1.778052 0.000000 46 H 3.522588 6.479419 6.126622 4.755408 4.377777 47 H 4.895919 6.910538 6.020037 4.915176 4.848633 48 H 3.518312 5.183450 4.621823 4.442187 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906768060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000001 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 625. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 -0.000002901 -0.000001206 2 9 -0.000000986 -0.000001321 -0.000000274 3 9 0.000001000 0.000002875 0.000000904 4 8 0.000000488 0.000000854 0.000000273 5 7 -0.000002023 0.000000857 0.000000842 6 7 -0.000001900 0.000001216 0.000001118 7 7 -0.000003118 0.000002161 0.000001795 8 7 0.000000632 -0.000000957 -0.000000572 9 7 0.000001251 0.000001242 0.000000139 10 6 -0.000002568 0.000002260 0.000001614 11 6 -0.000002477 0.000001246 0.000001081 12 6 -0.000001376 -0.000000278 0.000000259 13 6 -0.000000137 -0.000000080 0.000000078 14 6 0.000000578 -0.000001035 -0.000000578 15 6 0.000001774 -0.000000900 -0.000000871 16 6 0.000000313 -0.000001543 -0.000000745 17 6 0.000000144 -0.000002575 -0.000001099 18 6 0.000000443 -0.000001491 -0.000000742 19 6 0.000001271 0.000000741 0.000000112 20 6 0.000000600 -0.000000895 -0.000000516 21 6 0.000000188 -0.000001383 -0.000000629 22 6 0.000000246 -0.000000781 -0.000000428 23 6 0.000000957 0.000000210 -0.000000213 24 6 0.000001351 0.000000732 -0.000000235 25 6 0.000001257 0.000000134 -0.000000287 26 6 -0.000000023 0.000000413 0.000000097 27 6 0.000000515 0.000001436 0.000000461 28 6 0.000000560 0.000001805 0.000000580 29 6 0.000000047 0.000001185 0.000000455 30 6 -0.000000434 0.000000082 0.000000179 31 6 -0.000000508 -0.000000252 -0.000000032 32 1 -0.000002776 0.000002904 0.000001991 33 1 -0.000002551 0.000000824 0.000001106 34 1 0.000000492 0.000000549 0.000000080 35 1 0.000000119 -0.000001753 -0.000000748 36 1 0.000000050 -0.000003259 -0.000001346 37 1 -0.000000234 -0.000002233 -0.000000841 38 1 0.000000063 -0.000001256 -0.000000499 39 1 0.000001849 0.000001536 0.000000137 40 1 0.000001526 0.000000551 -0.000000179 41 1 0.000000840 0.000002012 0.000000601 42 1 0.000000122 0.000001478 0.000000576 43 1 -0.000000821 -0.000000472 0.000000043 44 1 -0.000001868 -0.000000918 0.000000159 45 1 -0.000001477 -0.000000572 0.000000180 46 1 0.000002262 -0.000000200 -0.000000703 47 1 0.000002294 -0.000001613 -0.000001305 48 1 0.000001940 -0.000000634 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000068 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -9.09D-12 DEPred=-2.51D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.54890078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.775694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963008 7.947855 6.665237 2 9 0 -2.011083 10.803281 2.889617 3 9 0 2.350944 9.528696 -0.056985 4 8 0 1.107024 8.410705 4.442778 5 7 0 1.133978 11.171137 5.057317 6 7 0 2.182986 10.901987 5.860173 7 7 0 2.700848 12.556679 4.412166 8 7 0 -0.483135 7.355941 6.490737 9 7 0 3.712742 4.224435 12.038970 10 6 0 3.095325 11.756974 5.438387 11 6 0 1.461301 12.153739 4.199005 12 6 0 -0.086783 10.393093 5.138057 13 6 0 -0.044947 9.172880 4.182942 14 6 0 -1.330274 8.308133 4.366301 15 6 0 -1.303712 7.079549 3.447145 16 6 0 -1.463335 7.861020 5.798931 17 6 0 -2.194659 7.256167 8.036038 18 6 0 -0.876015 7.013164 7.769762 19 6 0 2.938071 4.697796 11.320202 20 6 0 0.107445 6.424290 8.696810 21 6 0 -0.142996 6.371744 10.074300 22 6 0 0.779602 5.803428 10.938325 23 6 0 1.975733 5.285370 10.427481 24 6 0 2.242348 5.339928 9.055132 25 6 0 1.310108 5.907335 8.199175 26 6 0 0.061350 9.664370 2.744313 27 6 0 1.175580 9.352831 1.966137 28 6 0 1.266273 9.841970 0.672083 29 6 0 0.287222 10.640520 0.103488 30 6 0 -0.829288 10.957348 0.870824 31 6 0 -0.919821 10.467433 2.162859 32 1 0 4.075941 11.809925 5.889598 33 1 0 0.773156 12.537918 3.458371 34 1 0 0.973116 7.974693 5.303978 35 1 0 -2.195463 8.928492 4.118923 36 1 0 -2.751156 7.051770 8.938633 37 1 0 -1.057070 6.792264 10.479421 38 1 0 0.584391 5.765885 12.003954 39 1 0 3.171290 4.937144 8.667588 40 1 0 1.505719 5.947066 7.133907 41 1 0 1.965763 8.735913 2.374026 42 1 0 0.400664 11.001997 -0.911395 43 1 0 -1.628456 11.578195 0.483459 44 1 0 -0.935182 11.038171 4.903927 45 1 0 -0.171138 10.053140 6.171766 46 1 0 -0.415866 6.478984 3.655742 47 1 0 -2.191651 6.465484 3.611387 48 1 0 -1.283240 7.386171 2.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828553 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660334 4.226029 4.800532 0.000000 5 N 5.455295 3.837402 5.507695 2.828139 0.000000 6 N 5.988011 5.140444 6.076751 3.061567 1.348124 7 N 7.641783 5.253081 5.409661 4.441881 2.188842 8 N 2.555500 5.214101 7.458253 2.799156 4.384686 9 N 9.343795 12.639385 13.277869 9.056311 10.180873 10 C 7.260712 5.786291 5.976491 4.017722 2.082139 11 C 6.583788 3.949137 5.078954 3.767657 1.345119 12 C 4.072362 2.987753 5.803289 2.416288 1.449873 13 C 4.022133 2.862969 4.883020 1.405511 2.479401 14 C 2.842663 2.978231 5.882737 2.440654 3.840160 15 C 3.723350 3.831108 5.624390 2.928294 5.027532 16 C 1.734083 4.173851 7.184819 2.957710 4.272341 17 C 1.716941 6.253108 9.556355 5.014537 5.939662 18 C 2.539520 6.282450 8.831713 4.117571 5.355948 19 C 8.188669 11.525877 12.374276 8.027290 9.186002 20 C 3.984497 7.575435 9.555081 4.800188 6.068957 21 C 4.696626 8.645689 10.900873 6.118329 7.059388 22 C 6.071653 9.877659 11.715101 7.006942 7.970203 23 C 6.755328 10.156842 11.316830 6.807279 8.011833 24 C 6.293537 9.271110 10.029370 5.656187 7.156396 25 C 4.977570 7.949340 9.075339 4.518697 6.132691 26 C 5.240878 2.369222 3.620487 2.355821 2.961565 27 C 6.417430 3.620973 2.346366 2.650669 3.586553 28 C 7.575776 4.072179 1.343947 4.036337 4.584154 29 C 7.801986 3.615414 2.349650 4.947078 5.053610 30 C 6.869136 2.344334 3.607736 4.795159 4.628914 31 C 5.549261 1.353449 4.062862 3.679165 3.618173 32 H 8.066226 6.860400 6.598597 4.739457 3.123442 33 H 6.731388 3.329330 4.889025 4.256102 2.134223 34 H 4.164950 4.768175 5.749197 0.974528 3.209981 35 H 2.834518 2.249449 6.202280 3.358483 4.122526 36 H 2.452789 7.156265 10.634272 6.078238 6.864988 37 H 4.417690 8.637333 11.406949 6.613904 7.305781 38 H 6.771036 10.732334 12.757183 8.027429 8.818989 39 H 7.120632 9.729003 9.893103 5.846011 7.486479 40 H 4.918570 7.346068 8.077834 3.670239 5.633945 41 H 6.582424 4.511668 2.585863 2.263388 3.717826 42 H 8.834446 4.505964 2.589251 5.990067 6.015969 43 H 7.292103 2.556656 4.508676 5.761253 5.358816 44 H 4.094428 2.295687 6.139038 3.359589 2.079094 45 H 3.531327 3.836745 6.740422 2.705678 2.048229 46 H 4.207443 4.672388 5.544396 2.582667 5.136412 47 H 3.481152 4.401141 6.593588 3.918719 5.940850 48 H 4.619323 3.528050 4.881539 3.307595 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481100 6.442506 0.000000 9 N 9.225366 11.341003 7.628539 0.000000 10 C 1.319571 1.359510 5.769048 10.034344 0.000000 11 C 2.201634 1.320710 5.661425 11.375759 2.088905 12 C 2.435627 3.602626 3.348303 10.005565 3.475080 13 C 3.281251 4.363718 2.969713 10.016212 4.256171 14 C 4.615488 5.856807 2.477407 10.048804 5.712250 15 C 5.708835 6.853226 3.164363 10.350649 6.722713 16 C 4.748356 6.427499 1.301726 8.885641 6.007481 17 C 6.098374 8.074271 2.308077 7.753209 7.415456 18 C 5.303487 7.402565 1.381215 6.860018 6.611399 19 C 8.299039 10.466101 6.487998 1.157935 9.189803 20 C 5.692465 7.917709 2.466479 5.385867 6.926924 21 C 6.610005 8.854413 3.731790 4.830899 7.808913 22 C 7.331604 9.585840 4.877072 3.508269 8.429508 23 C 7.242213 9.464763 5.082445 2.596090 8.247800 24 C 6.414654 8.593535 4.250728 3.508515 7.415315 25 C 5.583851 7.777491 2.869310 4.832063 6.710233 26 C 3.967572 4.256071 4.434073 11.371728 4.565307 27 C 4.310252 4.309773 5.216408 11.584455 4.639164 28 C 5.374038 4.838995 6.564870 12.913096 5.452552 29 C 6.066442 5.297354 7.223494 13.976983 6.131318 30 C 5.828419 5.249841 6.683815 13.809042 6.074917 31 C 4.846275 4.746954 5.348141 12.568740 5.339793 32 H 2.099642 2.152052 6.401916 9.771711 1.080743 33 H 3.229945 2.150831 6.134036 12.303732 3.150048 34 H 3.215928 4.977448 1.977857 8.181082 4.339066 35 H 5.108567 6.101114 3.321218 10.943591 6.142779 36 H 6.974729 8.973142 3.350915 7.706355 8.280822 37 H 6.980347 9.173986 4.068996 5.637113 8.203826 38 H 8.165850 10.403342 5.836390 3.487675 9.236050 39 H 6.666159 8.739979 4.893269 3.488172 7.546098 40 H 5.160652 7.247288 2.520742 5.647836 6.257529 41 H 4.110022 4.392336 4.984851 10.808169 4.448935 42 H 7.002914 6.004014 8.298577 14.987233 6.939086 43 H 6.625210 5.927482 7.431459 14.701565 6.848166 44 H 3.264342 3.970946 4.034989 10.905918 4.128839 45 H 2.521812 4.196690 2.733856 9.136871 3.756418 46 H 5.583593 6.872006 2.968295 9.612851 6.585094 47 H 6.623976 7.853691 3.464477 10.531302 7.699995 48 H 6.029562 6.830818 4.169370 11.308670 6.893026 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339845 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827348 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956863 2.518773 1.506667 2.483360 17 C 7.216306 4.762534 4.810550 3.914175 4.677918 18 C 6.681233 4.355764 4.268527 3.669720 4.344232 19 C 10.415535 8.933368 8.936736 8.922446 9.254755 20 C 7.408763 5.334215 5.287057 4.936519 5.475373 21 C 8.397876 6.367173 6.524115 6.143329 6.765163 22 C 9.284912 7.447063 7.593963 7.342794 7.879495 23 C 9.286175 7.636806 7.628247 7.536888 7.918265 24 C 8.403572 6.804616 6.607683 6.599925 6.859325 25 C 7.419015 5.607474 5.350709 5.237020 5.548687 26 C 3.205145 2.506590 1.523980 2.531173 3.006437 27 C 3.593385 3.568863 2.536985 3.623738 3.675334 28 C 4.221551 4.698875 3.806982 4.768852 4.683670 29 C 4.521234 5.054502 4.348132 5.121317 5.137278 30 C 4.213661 4.367949 3.843130 4.414486 4.679726 31 C 3.557985 3.090515 2.553822 3.112266 3.643422 32 H 3.132516 4.460998 5.181545 6.618923 7.568533 33 H 1.081515 2.856766 3.538047 4.810388 5.840145 34 H 4.350140 2.645671 1.931017 2.509188 3.071328 35 H 4.876531 2.762285 2.165304 1.092975 2.159884 36 H 8.138732 5.719064 5.868498 4.950109 5.679111 37 H 8.633147 6.514414 6.807156 6.304185 7.042462 38 H 10.123778 8.306748 8.554058 8.274220 8.860566 39 H 8.658611 7.269113 6.956844 7.080164 7.201983 40 H 6.865742 5.127049 4.638818 4.612715 4.771544 41 H 3.907245 3.820871 2.739721 3.875050 3.818978 42 H 5.344871 6.099528 5.431069 6.173096 6.106338 43 H 4.866531 5.044453 4.688199 5.085142 5.396916 44 H 2.735788 1.091203 2.188984 2.810382 4.234231 45 H 3.311972 1.091438 2.178578 2.765565 4.189096 46 H 6.001811 4.198310 2.769945 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092011 48 H 5.788121 4.239775 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024241 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539930 4.939388 3.765114 2.454976 2.421166 25 C 4.155724 3.758903 2.487245 3.722104 1.400458 26 C 3.861013 6.236294 5.758705 10.319314 6.777349 27 C 4.886684 7.252462 6.585222 10.595954 7.417495 28 C 6.136733 8.537696 7.935275 11.943194 8.798845 29 C 6.574811 8.974348 8.560525 12.967561 9.573615 30 C 5.854529 8.179442 7.946957 12.750078 9.092423 31 C 4.506641 6.814079 6.585686 11.490386 7.752084 32 H 6.803356 8.041414 7.146035 9.020454 7.254962 33 H 5.688012 7.593408 7.199359 11.312062 8.078419 34 H 2.488813 4.244434 3.228608 7.126994 3.829418 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209955 6.601543 2.936632 37 H 4.818119 2.734856 2.724670 4.588557 2.160833 38 H 6.861857 5.068374 4.649395 2.673600 3.405609 39 H 6.185304 5.879637 4.636446 2.673582 3.405819 40 H 3.776329 4.027454 2.685803 4.597540 2.150717 41 H 4.924848 7.180330 6.336998 9.863358 6.983878 42 H 7.639941 10.041090 9.638630 13.992617 10.647018 43 H 6.488366 8.720203 8.631100 13.624538 9.850646 44 H 3.342793 5.069512 4.941376 9.816875 6.063080 45 H 2.571802 3.923417 3.505980 8.053153 4.429674 46 H 2.756896 4.791149 4.173997 8.553681 5.068453 47 H 2.695055 4.494744 4.395786 9.426802 5.581135 48 H 3.437682 5.711753 5.399109 10.229135 6.520891 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038149 9.086506 9.048291 7.955123 6.740195 27 C 8.738868 9.656874 9.422251 8.215548 7.123222 28 C 10.120780 11.042753 10.790446 9.565387 8.493550 29 C 10.854705 11.875756 11.752171 10.585401 9.433423 30 C 10.305471 11.423922 11.461639 10.391018 9.153381 31 C 8.942540 10.082151 10.175558 9.153909 7.886963 32 H 8.055121 8.510787 8.220284 7.432599 6.915529 33 H 9.090189 10.064944 10.129863 9.235438 8.168731 34 H 5.154718 6.041332 5.872646 4.756478 3.573471 35 H 6.798242 8.069775 8.394589 7.545735 6.169674 36 H 2.924838 4.245395 5.261209 5.280062 4.283737 37 H 1.084662 2.135826 3.386933 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326486 9.129823 8.761534 7.499760 6.508694 42 H 11.933998 12.945446 12.795732 11.609586 10.477841 43 H 11.013534 12.184042 12.307452 11.285950 10.016290 44 H 7.009698 8.170494 8.489864 7.732993 6.498113 45 H 5.365001 6.456318 6.741794 6.029351 4.846873 46 H 6.425250 7.410906 7.280172 6.125109 4.893726 47 H 6.780488 7.934146 8.075822 7.110667 5.798418 48 H 7.825593 8.926420 8.915787 7.805214 6.523403 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532917 5.462871 6.244162 7.014341 7.069389 33 H 3.045296 3.540266 3.908286 3.884777 3.429494 34 H 3.199721 3.616827 5.002712 5.884062 5.638950 35 H 2.743041 4.022248 4.969785 5.021801 4.066059 36 H 7.287349 8.326454 9.605248 10.008529 9.167151 37 H 8.326569 9.166091 10.530077 11.147923 10.474968 38 H 10.060453 10.675835 12.061954 12.863571 12.365127 39 H 8.191677 8.269860 9.571547 10.685979 10.631887 40 H 5.930690 6.197908 7.548694 8.540494 8.353526 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746695 3.990776 4.917906 4.969568 4.035302 45 H 3.457257 4.471174 5.688344 6.113846 5.417633 46 H 3.347405 3.694112 4.800155 5.516450 5.289843 47 H 4.007581 4.730948 5.656625 5.990083 5.435399 48 H 2.667841 3.178190 3.938668 4.280932 3.910833 31 32 33 34 35 31 C 0.000000 32 H 6.375618 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967845 4.926385 0.000000 35 H 2.796746 7.125199 4.719850 3.514823 0.000000 36 H 7.805873 8.862613 8.517738 5.285139 5.201969 37 H 9.093454 8.520047 9.255129 5.683748 6.805538 38 H 11.009739 9.279369 10.905184 7.065381 8.938870 39 H 9.467459 7.467981 9.521488 5.037116 8.088464 40 H 7.143408 6.521308 7.581922 2.782728 5.628302 41 H 3.371846 5.124612 4.129570 3.185817 4.516365 42 H 3.388286 7.772639 4.646790 6.937084 6.028549 43 H 2.134558 7.862581 3.941943 6.556738 4.534205 44 H 2.799898 5.165125 2.693936 3.631328 2.579783 45 H 4.099207 4.604736 3.798463 2.526324 3.094655 46 H 4.288403 7.320204 6.177654 2.623566 3.062939 47 H 4.442003 8.546111 6.759286 3.893370 2.514760 48 H 3.111592 7.776562 5.647264 3.725127 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304626 0.000000 38 H 4.709095 2.464153 0.000000 39 H 6.294480 4.960165 4.302348 0.000000 40 H 4.753777 4.298222 4.959741 2.479162 0.000000 41 H 8.257102 8.866381 10.171763 7.449353 5.535863 42 H 11.070741 12.231007 13.937606 11.671149 9.565582 43 H 9.656031 11.097336 13.092037 11.581065 9.260730 44 H 5.955502 7.009188 8.973098 8.261404 6.070433 45 H 4.829106 5.474859 7.277760 6.601088 4.538437 46 H 5.804360 6.860895 8.438108 6.353232 4.009122 47 H 5.388536 6.968784 8.867414 7.527425 5.132977 48 H 6.710722 8.105404 9.918119 8.070696 5.680576 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485116 5.966889 4.506971 0.000000 45 H 4.552391 7.169272 6.066828 1.778051 0.000000 46 H 3.522596 6.479438 6.126639 4.755401 4.377769 47 H 4.895917 6.910543 6.020045 4.915165 4.848638 48 H 3.518302 5.183459 4.621842 4.442191 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722477 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8900658927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000008 0.000013 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2424 621. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000002910 -0.000001239 2 9 -0.000000995 -0.000001303 -0.000000267 3 9 0.000001031 0.000002851 0.000000888 4 8 0.000000235 0.000000902 0.000000101 5 7 -0.000001941 0.000000598 0.000000817 6 7 -0.000002231 0.000001577 0.000001107 7 7 -0.000002704 0.000002130 0.000001556 8 7 0.000000492 -0.000000855 -0.000000437 9 7 0.000001262 0.000001299 0.000000115 10 6 -0.000002656 0.000002177 0.000001710 11 6 -0.000002559 0.000001198 0.000001343 12 6 -0.000001456 -0.000000295 0.000000320 13 6 -0.000000013 0.000000117 -0.000000151 14 6 0.000000409 -0.000001323 -0.000000653 15 6 0.000002006 -0.000000794 -0.000000855 16 6 0.000000683 -0.000001489 -0.000000779 17 6 0.000000297 -0.000002702 -0.000001191 18 6 0.000000507 -0.000001493 -0.000000651 19 6 0.000001284 0.000000661 0.000000175 20 6 0.000000712 -0.000000964 -0.000000606 21 6 0.000000274 -0.000001455 -0.000000836 22 6 0.000000462 -0.000000953 -0.000000479 23 6 0.000000827 0.000000309 -0.000000307 24 6 0.000001460 0.000000727 0.000000059 25 6 0.000000864 0.000000336 -0.000000161 26 6 -0.000000003 0.000000309 0.000000352 27 6 0.000000455 0.000001513 0.000000452 28 6 0.000000479 0.000001828 0.000000665 29 6 0.000000109 0.000001103 0.000000486 30 6 -0.000000476 0.000000093 0.000000113 31 6 -0.000000431 -0.000000282 0.000000152 32 1 -0.000002794 0.000002945 0.000001954 33 1 -0.000002609 0.000000733 0.000001006 34 1 0.000000507 0.000000535 0.000000129 35 1 0.000000107 -0.000001689 -0.000000755 36 1 -0.000000001 -0.000003255 -0.000001374 37 1 -0.000000304 -0.000002271 -0.000000866 38 1 0.000000090 -0.000001292 -0.000000568 39 1 0.000001800 0.000001605 0.000000180 40 1 0.000001516 0.000000601 -0.000000197 41 1 0.000000882 0.000002000 0.000000559 42 1 0.000000095 0.000001488 0.000000573 43 1 -0.000000788 -0.000000469 0.000000007 44 1 -0.000001772 -0.000000822 0.000000060 45 1 -0.000001435 -0.000000596 0.000000205 46 1 0.000002206 -0.000000200 -0.000000710 47 1 0.000002204 -0.000001649 -0.000001269 48 1 0.000001916 -0.000000575 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000079 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= 5.09D-11 DEPred=-3.78D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.13511773D-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= 2.12427241D-03 Quartic linear search produced a step of -0.81212. Iteration 1 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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1.86854 0.00000 -0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 -0.00000 0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 -0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 -0.00000 -0.00000 0.00419 D101 -3.11097 -0.00000 0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 -0.00000 -0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.040621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947804 6.665221 2 9 0 -2.011092 10.803291 2.889616 3 9 0 2.350927 9.528693 -0.056994 4 8 0 1.107009 8.410700 4.442767 5 7 0 1.133995 11.171110 5.057333 6 7 0 2.182972 10.901952 5.860227 7 7 0 2.700917 12.556602 4.412202 8 7 0 -0.483139 7.355956 6.490736 9 7 0 3.712775 4.224508 12.038975 10 6 0 3.095344 11.756910 5.438451 11 6 0 1.461368 12.153686 4.199010 12 6 0 -0.086785 10.393094 5.138052 13 6 0 -0.044959 9.172881 4.182936 14 6 0 -1.330290 8.308142 4.366298 15 6 0 -1.303745 7.079565 3.447132 16 6 0 -1.463344 7.861017 5.798926 17 6 0 -2.194672 7.256123 8.036021 18 6 0 -0.876020 7.013156 7.769754 19 6 0 2.938097 4.697855 11.320205 20 6 0 0.107448 6.424299 8.696805 21 6 0 -0.143007 6.371726 10.074290 22 6 0 0.779599 5.803426 10.938318 23 6 0 1.975751 5.285412 10.427481 24 6 0 2.242380 5.339997 9.055136 25 6 0 1.310132 5.907388 8.199176 26 6 0 0.061337 9.664372 2.744308 27 6 0 1.175565 9.352830 1.966130 28 6 0 1.266258 9.841970 0.672076 29 6 0 0.287210 10.640524 0.103484 30 6 0 -0.829298 10.957357 0.870822 31 6 0 -0.919831 10.467441 2.162857 32 1 0 4.075948 11.809847 5.889692 33 1 0 0.773254 12.537864 3.458347 34 1 0 0.973105 7.974696 5.303973 35 1 0 -2.195477 8.928510 4.118933 36 1 0 -2.751172 7.051704 8.938609 37 1 0 -1.057098 6.792212 10.479407 38 1 0 0.584377 5.765863 12.003945 39 1 0 3.171338 4.937246 8.667596 40 1 0 1.505754 5.947139 7.133911 41 1 0 1.965746 8.735909 2.374017 42 1 0 0.400652 11.002002 -0.911399 43 1 0 -1.628464 11.578207 0.483459 44 1 0 -0.935166 11.038191 4.903909 45 1 0 -0.171163 10.053142 6.171760 46 1 0 -0.415898 6.478995 3.655712 47 1 0 -2.191684 6.465501 3.611381 48 1 0 -1.283287 7.386196 2.398959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828579 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660340 4.226029 4.800530 0.000000 5 N 5.455327 3.837429 5.507703 2.828124 0.000000 6 N 5.988015 5.140470 6.076805 3.061573 1.348124 7 N 7.641818 5.253132 5.409661 4.441845 2.188842 8 N 2.555499 5.214098 7.458249 2.799148 4.384651 9 N 9.343795 12.639375 13.277856 9.056302 10.180801 10 C 7.260723 5.786331 5.976540 4.017709 2.082138 11 C 6.583837 3.949184 5.078925 3.767616 1.345119 12 C 4.072401 2.987755 5.803287 2.416289 1.449873 13 C 4.022148 2.862969 4.883019 1.405511 2.479400 14 C 2.842661 2.978229 5.882739 2.440653 3.840158 15 C 3.723326 3.831096 5.624389 2.928299 5.027530 16 C 1.734084 4.173857 7.184818 2.957708 4.272335 17 C 1.716941 6.253126 9.556355 5.014540 5.939674 18 C 2.539520 6.282456 8.831710 4.117569 5.355929 19 C 8.188670 11.525868 12.374264 8.027282 9.185934 20 C 3.984497 7.575435 9.555074 4.800182 6.068918 21 C 4.696626 8.645695 10.900874 6.118334 7.059369 22 C 6.071652 9.877661 11.715100 7.006943 7.970170 23 C 6.755329 10.156835 11.316819 6.807271 8.011772 24 C 6.293537 9.271096 10.029350 5.656167 7.156313 25 C 4.977571 7.949328 9.075320 4.518677 6.132616 26 C 5.240891 2.369222 3.620487 2.355820 2.961577 27 C 6.417437 3.620973 2.346366 2.650668 3.586559 28 C 7.575784 4.072179 1.343947 4.036336 4.584167 29 C 7.801998 3.615414 2.349650 4.947077 5.053631 30 C 6.869153 2.344334 3.607736 4.795158 4.628940 31 C 5.549279 1.353449 4.062862 3.679165 3.618196 32 H 8.066225 6.860442 6.598669 4.739451 3.123442 33 H 6.731455 3.329382 4.888946 4.256050 2.134223 34 H 4.164955 4.768175 5.749197 0.974529 3.209950 35 H 2.834519 2.249449 6.202288 3.358482 4.122527 36 H 2.452789 7.156287 10.634273 6.078242 6.865008 37 H 4.417689 8.637348 11.406959 6.613916 7.305787 38 H 6.771035 10.732340 12.757187 8.027435 8.818968 39 H 7.120632 9.728983 9.893074 5.845983 7.486376 40 H 4.918571 7.346050 8.077806 3.670202 5.633849 41 H 6.582427 4.511668 2.585862 2.263387 3.717822 42 H 8.834457 4.505964 2.589252 5.990065 6.015991 43 H 7.292124 2.556657 4.508675 5.761253 5.358846 44 H 4.094500 2.295685 6.139019 3.359589 2.079095 45 H 3.531353 3.836734 6.740427 2.705689 2.048228 46 H 4.207423 4.672374 5.544381 2.582670 5.136405 47 H 3.481111 4.401133 6.593591 3.918721 5.940848 48 H 4.619299 3.528028 4.881548 3.307608 5.218791 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481047 6.442456 0.000000 9 N 9.225264 11.340869 7.628540 0.000000 10 C 1.319571 1.359510 5.768989 10.034202 0.000000 11 C 2.201634 1.320710 5.661389 11.375665 2.088905 12 C 2.435626 3.602626 3.348291 10.005541 3.475080 13 C 3.281261 4.363710 2.969706 10.016202 4.256175 14 C 4.615484 5.856804 2.477409 10.048808 5.712245 15 C 5.708841 6.853219 3.164381 10.350680 6.722714 16 C 4.748333 6.427488 1.301726 8.885641 6.007458 17 C 6.098354 8.074276 2.308077 7.753210 7.415437 18 C 5.303439 7.402529 1.381215 6.860018 6.611346 19 C 8.298939 10.465976 6.487999 1.157935 9.189668 20 C 5.692394 7.917641 2.466479 5.385868 6.926841 21 C 6.609952 8.854369 3.731791 4.830899 7.808849 22 C 7.331537 9.585773 4.877073 3.508269 8.429423 23 C 7.242118 9.464653 5.082446 2.596090 8.247677 24 C 6.414539 8.593397 4.250728 3.508515 7.415168 25 C 5.583745 7.777371 2.869310 4.832063 6.710103 26 C 3.967606 4.256084 4.434068 11.371718 4.565339 27 C 4.310295 4.309771 5.216403 11.584443 4.639199 28 C 5.374090 4.839009 6.564865 12.913083 5.452603 29 C 6.066495 5.297395 7.223490 13.976971 6.131379 30 C 5.828466 5.249893 6.683812 13.809031 6.074977 31 C 4.846312 4.746996 5.348137 12.568730 5.339839 32 H 2.099642 2.152052 6.401849 9.771537 1.080743 33 H 3.229944 2.150831 6.134010 12.303652 3.150048 34 H 3.215903 4.977395 1.977849 8.181073 4.339024 35 H 5.108561 6.101125 3.321216 10.943589 6.142781 36 H 6.974714 8.973157 3.350915 7.706356 8.280810 37 H 6.980319 9.173977 4.068997 5.637113 8.203794 38 H 8.165794 10.403290 5.836391 3.487675 9.235978 39 H 6.666026 8.739809 4.893269 3.488172 7.545923 40 H 5.160530 7.247145 2.520741 5.647836 6.257381 41 H 4.110061 4.392308 4.984845 10.808158 4.448955 42 H 7.002970 6.004059 8.298574 14.987220 6.939153 43 H 6.625255 5.927548 7.431457 14.701554 6.848229 44 H 3.264336 3.970951 4.034997 10.905907 4.128838 45 H 2.521802 4.196689 2.733841 9.136857 3.756412 46 H 5.583598 6.871981 2.968323 9.612895 6.585086 47 H 6.623974 7.853685 3.464494 10.531336 7.699991 48 H 6.029583 6.830822 4.169387 11.308705 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956870 2.518775 1.506668 2.483360 17 C 7.216329 4.762562 4.810560 3.914175 4.677908 18 C 6.681216 4.355769 4.268529 3.669722 4.344240 19 C 10.415448 8.933346 8.936727 8.922450 9.254784 20 C 7.408720 5.334208 5.287054 4.936521 5.475390 21 C 8.397856 6.367182 6.524120 6.143331 6.765173 22 C 9.284873 7.447063 7.593965 7.342797 7.879512 23 C 9.286098 7.636787 7.628238 7.536892 7.918292 24 C 8.403469 6.804582 6.607665 6.599928 6.859358 25 C 7.418924 5.607443 5.350691 5.237022 5.548718 26 C 3.205141 2.506589 1.523980 2.531173 3.006432 27 C 3.593360 3.568861 2.536984 3.623739 3.675333 28 C 4.221536 4.698873 3.806982 4.768854 4.683666 29 C 4.521244 5.054500 4.348131 5.121318 5.137271 30 C 4.213691 4.367949 3.843130 4.414486 4.679716 31 C 3.558012 3.090515 2.553822 3.112266 3.643412 32 H 3.132516 4.460998 5.181552 6.618918 7.568537 33 H 1.081515 2.856767 3.538025 4.810387 5.840127 34 H 4.350092 2.645665 1.931016 2.509192 3.071345 35 H 4.876544 2.762279 2.165304 1.092975 2.159884 36 H 8.138766 5.719097 5.868510 4.950108 5.679097 37 H 8.633160 6.514440 6.807170 6.304187 7.042464 38 H 10.123754 8.306756 8.554064 8.274223 8.860579 39 H 8.658479 7.269066 6.956820 7.080166 7.202023 40 H 6.865627 5.127002 4.638790 4.612717 4.771583 41 H 3.907199 3.820869 2.739721 3.875052 3.818982 42 H 5.344883 6.099527 5.431068 6.173097 6.106331 43 H 4.866576 5.044453 4.688200 5.085143 5.396905 44 H 2.735797 1.091203 2.188984 2.810394 4.234237 45 H 3.311975 1.091438 2.178579 2.765555 4.189092 46 H 6.001784 4.198311 2.769942 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239774 2.812165 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715932 3.024240 2.501925 3.721202 1.401056 22 C 5.973091 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195691 4.263943 1.438155 2.789778 24 C 5.539931 4.939388 3.765114 2.454976 2.421166 25 C 4.155724 3.758904 2.487245 3.722104 1.400458 26 C 3.861015 6.236302 5.758706 10.319305 6.777346 27 C 4.886683 7.252465 6.585220 10.595944 7.417489 28 C 6.136734 8.537700 7.935274 11.943183 8.798840 29 C 6.574813 8.974355 8.560526 12.967550 9.573611 30 C 5.854532 8.179453 7.946960 12.750068 9.092421 31 C 4.506645 6.814091 6.585689 11.490376 7.752082 32 H 6.803327 8.041381 7.145968 9.020288 7.254861 33 H 5.688021 7.593449 7.199357 11.311989 8.078392 34 H 2.488812 4.244436 3.228606 7.126986 3.829412 35 H 2.120834 4.259161 4.328746 9.803588 5.703634 36 H 3.488710 1.079882 2.209955 6.601544 2.936633 37 H 4.818120 2.734854 2.724670 4.588557 2.160833 38 H 6.861857 5.068373 4.649395 2.673600 3.405609 39 H 6.185304 5.879637 4.636446 2.673582 3.405819 40 H 3.776329 4.027455 2.685803 4.597540 2.150716 41 H 4.924846 7.180330 6.336994 9.863348 6.983872 42 H 7.639943 10.041097 9.638631 13.992606 10.647014 43 H 6.488371 8.720218 8.631104 13.624529 9.850645 44 H 3.342822 5.069568 4.941404 9.816867 6.063093 45 H 2.571799 3.923439 3.505984 8.053141 4.429670 46 H 2.756900 4.791145 4.174013 8.553724 5.068481 47 H 2.695051 4.494722 4.395789 9.426834 5.581150 48 H 3.437681 5.711742 5.399117 10.229168 6.520908 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038154 9.086506 9.048283 7.955106 6.740178 27 C 8.738871 9.656874 9.422242 8.215529 7.123204 28 C 10.120783 11.042753 10.790437 9.565368 8.493533 29 C 10.854709 11.875757 11.752162 10.585384 9.433408 30 C 10.305476 11.423923 11.461631 10.391002 9.153367 31 C 8.942545 10.082153 10.175550 9.153893 7.886949 32 H 8.055036 8.510677 8.220134 7.432427 6.915380 33 H 9.090187 10.064922 10.129802 9.235348 8.168654 34 H 5.154720 6.041332 5.872638 4.756461 3.573451 35 H 6.798239 8.069772 8.394586 7.545733 6.169672 36 H 2.924837 4.245394 5.261210 5.280064 4.283738 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326489 9.129822 8.761525 7.499740 6.508674 42 H 11.934001 12.945446 12.795723 11.609568 10.477825 43 H 11.013541 12.184044 12.307445 11.285935 10.016278 44 H 7.009726 8.170512 8.489862 7.732974 6.498099 45 H 5.365013 6.456323 6.741784 6.029326 4.846847 46 H 6.425272 7.410935 7.280212 6.125156 4.893770 47 H 6.780492 7.934158 8.075849 7.110706 5.798454 48 H 7.825605 8.926438 8.915816 7.805251 6.523435 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532957 5.462920 6.244231 7.014418 7.069458 33 H 3.045265 3.540199 3.908223 3.884746 3.429500 34 H 3.199721 3.616827 5.002712 5.884062 5.638950 35 H 2.743045 4.022254 4.969793 5.021808 4.066066 36 H 7.287359 8.326458 9.605254 10.008538 9.167165 37 H 8.326582 9.166102 10.530088 11.147935 10.474982 38 H 10.060458 10.675840 12.061959 12.863577 12.365133 39 H 8.191652 8.269833 9.571520 10.685953 10.631863 40 H 5.930664 6.197880 7.548667 8.540470 8.353504 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746684 3.990761 4.917888 4.969550 4.035286 45 H 3.457257 4.471178 5.688347 6.113845 5.417628 46 H 3.347392 3.694099 4.800139 5.516431 5.289824 47 H 4.007579 4.730950 5.656626 5.990082 5.435396 48 H 2.667839 3.178198 3.938672 4.280925 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375670 0.000000 33 H 2.971782 4.165241 0.000000 34 H 4.434365 4.967805 4.926336 0.000000 35 H 2.796751 7.125199 4.719870 3.514824 0.000000 36 H 7.805888 8.862584 8.517794 5.285142 5.201968 37 H 9.093468 8.519994 9.255160 5.683758 6.805535 38 H 11.009745 9.279272 10.905178 7.065385 8.938866 39 H 9.467436 7.467778 9.521369 5.037091 8.088462 40 H 7.143386 6.521144 7.581819 2.782692 5.628301 41 H 3.371846 5.124649 4.129489 3.185817 4.516371 42 H 3.388286 7.772725 4.646761 6.937084 6.028557 43 H 2.134559 7.862654 3.941974 6.556738 4.534211 44 H 2.799885 5.165122 2.693951 3.631329 2.579791 45 H 4.099201 4.604728 3.798470 2.526329 3.094631 46 H 4.288387 7.320200 6.177615 2.623588 3.062939 47 H 4.441999 8.546107 6.759281 3.893382 2.514764 48 H 3.111577 7.776587 5.647243 3.725150 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304622 0.000000 38 H 4.709093 2.464153 0.000000 39 H 6.294482 4.960164 4.302347 0.000000 40 H 4.753780 4.298221 4.959741 2.479162 0.000000 41 H 8.257102 8.866392 10.171768 7.449324 5.535831 42 H 11.070750 12.231019 13.937611 11.671123 9.565558 43 H 9.656048 11.097351 13.092044 11.581043 9.260711 44 H 5.955566 7.009236 8.973124 8.261370 6.070404 45 H 4.829134 5.474886 7.277773 6.601053 4.538397 46 H 5.804352 6.860908 8.438133 6.353285 4.009175 47 H 5.388508 6.968774 8.867420 7.527475 5.133027 48 H 6.710707 8.105406 9.918134 8.070740 5.680616 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485103 5.966869 4.506957 0.000000 45 H 4.552399 7.169271 6.066821 1.778052 0.000000 46 H 3.522589 6.479417 6.126620 4.755407 4.377775 47 H 4.895922 6.910542 6.020039 4.915176 4.848630 48 H 3.518318 5.183453 4.621823 4.442187 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906711679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000033 -0.000006 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000025 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 -0.000002800 -0.000001198 2 9 -0.000000952 -0.000001322 -0.000000288 3 9 0.000001061 0.000002850 0.000000862 4 8 0.000000483 0.000000816 0.000000252 5 7 -0.000002065 0.000000807 0.000000639 6 7 -0.000001866 0.000001196 0.000001147 7 7 -0.000003013 0.000002137 0.000001717 8 7 0.000000568 -0.000001074 -0.000000593 9 7 0.000001254 0.000001218 0.000000143 10 6 -0.000002604 0.000002327 0.000001553 11 6 -0.000002486 0.000001327 0.000001324 12 6 -0.000001479 -0.000000389 0.000000283 13 6 -0.000000161 0.000000053 0.000000077 14 6 0.000000529 -0.000001105 -0.000000606 15 6 0.000001862 -0.000000840 -0.000000837 16 6 0.000000333 -0.000001451 -0.000000763 17 6 0.000000136 -0.000002562 -0.000001112 18 6 0.000000451 -0.000001511 -0.000000680 19 6 0.000001165 0.000000811 -0.000000000 20 6 0.000000634 -0.000000912 -0.000000538 21 6 0.000000217 -0.000001412 -0.000000644 22 6 0.000000362 -0.000000877 -0.000000466 23 6 0.000000944 0.000000209 -0.000000194 24 6 0.000001370 0.000000727 -0.000000084 25 6 0.000001220 0.000000171 -0.000000245 26 6 0.000000054 0.000000428 0.000000174 27 6 0.000000535 0.000001450 0.000000447 28 6 0.000000445 0.000001836 0.000000669 29 6 0.000000078 0.000001170 0.000000430 30 6 -0.000000430 0.000000069 0.000000165 31 6 -0.000000538 -0.000000253 0.000000024 32 1 -0.000002798 0.000002907 0.000001971 33 1 -0.000002546 0.000000799 0.000001106 34 1 0.000000462 0.000000537 0.000000075 35 1 0.000000079 -0.000001799 -0.000000786 36 1 0.000000046 -0.000003264 -0.000001352 37 1 -0.000000253 -0.000002239 -0.000000838 38 1 0.000000055 -0.000001278 -0.000000537 39 1 0.000001834 0.000001565 0.000000140 40 1 0.000001536 0.000000578 -0.000000192 41 1 0.000000842 0.000002018 0.000000588 42 1 0.000000105 0.000001474 0.000000580 43 1 -0.000000825 -0.000000473 0.000000032 44 1 -0.000001880 -0.000000963 0.000000144 45 1 -0.000001418 -0.000000485 0.000000219 46 1 0.000002248 -0.000000211 -0.000000695 47 1 0.000002273 -0.000001622 -0.000001319 48 1 0.000001952 -0.000000635 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000060 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= 3.64D-12 DEPred=-3.04D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.05263217D-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: 0.34084 0.65916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 0.00000 -0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 -0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 -0.00000 2.63488 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 0.00000 -0.00000 1.95437 A9 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15269 -0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 0.00000 1.85976 A18 1.93277 0.00000 -0.00000 0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A21 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 -0.00000 -0.00000 0.00000 -0.00000 1.92539 A27 1.93814 0.00000 -0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 -0.00000 0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 -0.00000 0.00000 -0.00000 1.90980 A32 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 0.00000 1.92874 A36 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 -0.00000 0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 -0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 -0.00000 0.00000 2.13713 A41 2.15794 0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 -0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 -0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 -0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 -0.00000 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2.07379 -0.00000 -0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 -0.00000 -0.00000 -0.00000 -0.00000 2.06234 A76 2.09764 0.00000 -0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 0.00000 2.12320 A78 2.07886 0.00000 -0.00000 0.00000 0.00000 2.07886 A79 2.12370 -0.00000 0.00000 -0.00000 0.00000 2.12370 A80 2.08063 -0.00000 -0.00000 0.00000 -0.00000 2.08063 A81 2.07850 0.00000 -0.00000 0.00000 0.00000 2.07850 A82 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 0.00000 0.00000 -0.00000 0.00000 3.14193 D1 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D2 3.12094 0.00000 0.00000 -0.00000 0.00000 3.12094 D3 0.00717 -0.00000 -0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23791 -0.00000 0.00001 0.00000 0.00001 1.23792 D6 -0.88182 0.00000 0.00001 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D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.538903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963012 7.947850 6.665239 2 9 0 -2.011085 10.803286 2.889616 3 9 0 2.350936 9.528684 -0.056990 4 8 0 1.107019 8.410707 4.442776 5 7 0 1.133987 11.171134 5.057315 6 7 0 2.182985 10.901987 5.860186 7 7 0 2.700875 12.556655 4.412162 8 7 0 -0.483136 7.355951 6.490742 9 7 0 3.712749 4.224444 12.038970 10 6 0 3.095334 11.756962 5.438398 11 6 0 1.461327 12.153722 4.198994 12 6 0 -0.086781 10.393099 5.138054 13 6 0 -0.044950 9.172884 4.182941 14 6 0 -1.330279 8.308141 4.366305 15 6 0 -1.303724 7.079558 3.447149 16 6 0 -1.463336 7.861028 5.798936 17 6 0 -2.194662 7.256160 8.036037 18 6 0 -0.876016 7.013165 7.769764 19 6 0 2.938076 4.697803 11.320202 20 6 0 0.107445 6.424293 8.696812 21 6 0 -0.143013 6.371707 10.074296 22 6 0 0.779586 5.803393 10.938320 23 6 0 1.975737 5.285376 10.427481 24 6 0 2.242369 5.339973 9.055138 25 6 0 1.310128 5.907378 8.199181 26 6 0 0.061345 9.664370 2.744312 27 6 0 1.175574 9.352827 1.966135 28 6 0 1.266266 9.841962 0.672079 29 6 0 0.287216 10.640512 0.103483 30 6 0 -0.829293 10.957345 0.870820 31 6 0 -0.919824 10.467434 2.162857 32 1 0 4.075946 11.809911 5.889619 33 1 0 0.773193 12.537895 3.458347 34 1 0 0.973111 7.974698 5.303980 35 1 0 -2.195467 8.928504 4.118931 36 1 0 -2.751162 7.051757 8.938630 37 1 0 -1.057103 6.792194 10.479415 38 1 0 0.584362 5.765819 12.003946 39 1 0 3.171326 4.937220 8.667596 40 1 0 1.505753 5.947138 7.133917 41 1 0 1.965757 8.735909 2.374024 42 1 0 0.400657 11.001986 -0.911401 43 1 0 -1.628460 11.578192 0.483455 44 1 0 -0.935174 11.038184 4.903919 45 1 0 -0.171140 10.053150 6.171763 46 1 0 -0.415880 6.478989 3.655741 47 1 0 -2.191665 6.465495 3.611394 48 1 0 -1.283256 7.386180 2.398974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828562 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660335 4.226028 4.800531 0.000000 5 N 5.455308 3.837409 5.507696 2.828134 0.000000 6 N 5.988014 5.140453 6.076770 3.061573 1.348124 7 N 7.641796 5.253096 5.409657 4.441869 2.188842 8 N 2.555499 5.214102 7.458252 2.799154 4.384680 9 N 9.343796 12.639388 13.277866 9.056312 10.180865 10 C 7.260718 5.786303 5.976507 4.017721 2.082138 11 C 6.583806 3.949151 5.078939 3.767642 1.345119 12 C 4.072376 2.987754 5.803288 2.416288 1.449873 13 C 4.022138 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840160 15 C 3.723341 3.831103 5.624388 2.928295 5.027531 16 C 1.734083 4.173854 7.184818 2.957709 4.272340 17 C 1.716941 6.253116 9.556355 5.014539 5.939673 18 C 2.539520 6.282455 8.831712 4.117572 5.355950 19 C 8.188670 11.525880 12.374273 8.027291 9.185995 20 C 3.984497 7.575439 9.555079 4.800188 6.068956 21 C 4.696626 8.645705 10.900882 6.118342 7.059414 22 C 6.071652 9.877673 11.715109 7.006953 7.970224 23 C 6.755329 10.156845 11.316827 6.807280 8.011827 24 C 6.293538 9.271101 10.029355 5.656174 7.156363 25 C 4.977572 7.949330 9.075323 4.518682 6.132656 26 C 5.240882 2.369221 3.620487 2.355820 2.961567 27 C 6.417432 3.620973 2.346366 2.650668 3.586553 28 C 7.575778 4.072179 1.343947 4.036336 4.584156 29 C 7.801990 3.615414 2.349650 4.947077 5.053615 30 C 6.869142 2.344334 3.607736 4.795158 4.628921 31 C 5.549267 1.353449 4.062862 3.679165 3.618179 32 H 8.066228 6.860413 6.598622 4.739459 3.123442 33 H 6.731411 3.329344 4.888989 4.256081 2.134223 34 H 4.164950 4.768175 5.749197 0.974528 3.209973 35 H 2.834517 2.249449 6.202283 3.358482 4.122526 36 H 2.452788 7.156274 10.634272 6.078240 6.865002 37 H 4.417688 8.637360 11.406969 6.613926 7.305831 38 H 6.771035 10.732354 12.757198 8.027446 8.819025 39 H 7.120634 9.728986 9.893078 5.845988 7.486425 40 H 4.918573 7.346047 8.077806 3.670204 5.633881 41 H 6.582425 4.511668 2.585862 2.263388 3.717823 42 H 8.834449 4.505964 2.589252 5.990066 6.015974 43 H 7.292110 2.556657 4.508675 5.761253 5.358825 44 H 4.094452 2.295687 6.139032 3.359589 2.079094 45 H 3.531339 3.836743 6.740423 2.705681 2.048228 46 H 4.207435 4.672383 5.544392 2.582668 5.136411 47 H 3.481138 4.401136 6.593587 3.918720 5.940849 48 H 4.619315 3.528041 4.881540 3.307597 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481090 6.442495 0.000000 9 N 9.225353 11.340980 7.628540 0.000000 10 C 1.319571 1.359510 5.769036 10.034320 0.000000 11 C 2.201634 1.320710 5.661418 11.375745 2.088905 12 C 2.435627 3.602626 3.348303 10.005568 3.475080 13 C 3.281256 4.363715 2.969713 10.016214 4.256174 14 C 4.615489 5.856806 2.477408 10.048806 5.712250 15 C 5.708840 6.853223 3.164367 10.350655 6.722715 16 C 4.748351 6.427497 1.301726 8.885641 6.007476 17 C 6.098375 8.074281 2.308077 7.753210 7.415457 18 C 5.303481 7.402562 1.381215 6.860018 6.611392 19 C 8.299026 10.466080 6.487999 1.157935 9.189780 20 C 5.692456 7.917700 2.466479 5.385868 6.926911 21 C 6.610024 8.854436 3.731793 4.830899 7.808931 22 C 7.331619 9.585856 4.877075 3.508269 8.429521 23 C 7.242200 9.464745 5.082446 2.596090 8.247780 24 C 6.414612 8.593483 4.250726 3.508515 7.415261 25 C 5.583807 7.777440 2.869307 4.832063 6.710180 26 C 3.967584 4.256073 4.434073 11.371729 4.565318 27 C 4.310267 4.309769 5.216407 11.584454 4.639176 28 C 5.374056 4.838996 6.564868 12.913094 5.452569 29 C 6.066460 5.297364 7.223493 13.976983 6.131338 30 C 5.828435 5.249855 6.683815 13.809043 6.074936 31 C 4.846287 4.746965 5.348141 12.568742 5.339808 32 H 2.099642 2.152052 6.401901 9.771681 1.080743 33 H 3.229944 2.150831 6.134030 12.303721 3.150047 34 H 3.215925 4.977432 1.977855 8.181083 4.339057 35 H 5.108566 6.101117 3.321218 10.943592 6.142780 36 H 6.974732 8.973155 3.350915 7.706358 8.280826 37 H 6.980390 9.174038 4.069002 5.637113 8.203871 38 H 8.165880 10.403377 5.836394 3.487675 9.236081 39 H 6.666095 8.739899 4.893265 3.488173 7.546017 40 H 5.160577 7.247205 2.520735 5.647836 6.257444 41 H 4.110037 4.392324 4.984850 10.808167 4.448943 42 H 7.002934 6.004025 8.298577 14.987232 6.939108 43 H 6.625225 5.927501 7.431459 14.701566 6.848186 44 H 3.264339 3.970948 4.034995 10.905925 4.128838 45 H 2.521806 4.196689 2.733857 9.136877 3.756415 46 H 5.583599 6.871998 2.968302 9.612859 6.585095 47 H 6.623978 7.853688 3.464481 10.531308 7.699995 48 H 6.029570 6.830816 4.169374 11.308677 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754949 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956866 2.518774 1.506667 2.483359 17 C 7.216320 4.762548 4.810555 3.914174 4.677912 18 C 6.681235 4.355772 4.268531 3.669721 4.344232 19 C 10.415523 8.933371 8.936738 8.922448 9.254760 20 C 7.408760 5.334221 5.287060 4.936520 5.475375 21 C 8.397903 6.367201 6.524130 6.143333 6.765160 22 C 9.284933 7.447086 7.593976 7.342798 7.879494 23 C 9.286165 7.636810 7.628248 7.536890 7.918270 24 C 8.403531 6.804600 6.607672 6.599923 6.859335 25 C 7.418974 5.607455 5.350696 5.237017 5.548697 26 C 3.205140 2.506589 1.523979 2.531173 3.006434 27 C 3.593372 3.568862 2.536984 3.623739 3.675333 28 C 4.221541 4.698874 3.806981 4.768853 4.683667 29 C 4.521233 5.054501 4.348131 5.121317 5.137274 30 C 4.213668 4.367949 3.843129 4.414485 4.679721 31 C 3.557991 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618924 7.568537 33 H 1.081515 2.856767 3.538036 4.810384 5.840133 34 H 4.350125 2.645670 1.931017 2.509188 3.071332 35 H 4.876534 2.762283 2.165304 1.092975 2.159884 36 H 8.138750 5.719080 5.868503 4.950108 5.679103 37 H 8.633201 6.514460 6.807181 6.304192 7.042455 38 H 10.123816 8.306782 8.554077 8.274226 8.860562 39 H 8.658546 7.269082 6.956825 7.080160 7.201997 40 H 6.865670 5.127007 4.638790 4.612709 4.771561 41 H 3.907225 3.820870 2.739721 3.875051 3.818979 42 H 5.344871 6.099528 5.431068 6.173096 6.106334 43 H 4.866544 5.044453 4.688199 5.085142 5.396911 44 H 2.735792 1.091203 2.188984 2.810386 4.234233 45 H 3.311974 1.091438 2.178579 2.765563 4.189096 46 H 6.001801 4.198311 2.769945 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758707 10.319315 6.777351 27 C 4.886683 7.252463 6.585222 10.595953 7.417494 28 C 6.136733 8.537698 7.935276 11.943192 8.798845 29 C 6.574811 8.974351 8.560527 12.967560 9.573616 30 C 5.854530 8.179447 7.946960 12.750079 9.092425 31 C 4.506643 6.814084 6.585689 11.490387 7.752086 32 H 6.803349 8.041411 7.146024 9.020424 7.254944 33 H 5.688014 7.593428 7.199365 11.312052 8.078420 34 H 2.488811 4.244435 3.228609 7.126995 3.829418 35 H 2.120834 4.259162 4.328748 9.803591 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776326 4.027459 2.685803 4.597540 2.150716 41 H 4.924847 7.180330 6.336997 9.863357 6.983877 42 H 7.639942 10.041093 9.638631 13.992617 10.647018 43 H 6.488368 8.720210 8.631104 13.624540 9.850649 44 H 3.342803 5.069535 4.941391 9.816883 6.063092 45 H 2.571804 3.923432 3.505990 8.053160 4.429682 46 H 2.756896 4.791143 4.173998 8.553689 5.068457 47 H 2.695054 4.494734 4.395785 9.426808 5.581136 48 H 3.437681 5.711747 5.399109 10.229141 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086517 9.048292 7.955112 6.740181 27 C 8.738880 9.656884 9.422250 8.215535 7.123208 28 C 10.120792 11.042763 10.790445 9.565373 8.493535 29 C 10.854718 11.875767 11.752171 10.585389 9.433410 30 C 10.305485 11.423934 11.461640 10.391007 9.153369 31 C 8.942555 10.082164 10.175560 9.153898 7.886951 32 H 8.055135 8.510795 8.220258 7.432538 6.915470 33 H 9.090219 10.064967 10.129856 9.235401 8.168694 34 H 5.154729 6.041342 5.872647 4.756467 3.573455 35 H 6.798246 8.069779 8.394589 7.545732 6.169671 36 H 2.924833 4.245392 5.261212 5.280069 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129832 8.761533 7.499745 6.508678 42 H 11.934010 12.945457 12.795732 11.609573 10.477827 43 H 11.013550 12.184056 12.307454 11.285940 10.016280 44 H 7.009731 8.170523 8.489873 7.732982 6.498100 45 H 5.365033 6.456345 6.741802 6.029338 4.846855 46 H 6.425248 7.410906 7.280179 6.125122 4.893739 47 H 6.780478 7.934140 8.075826 7.110683 5.798434 48 H 7.825592 8.926420 8.915792 7.805224 6.523412 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532931 5.462888 6.244185 7.014367 7.069412 33 H 3.045278 3.540235 3.908256 3.884758 3.429489 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022251 4.969788 5.021803 4.066061 36 H 7.287354 8.326455 9.605250 10.008532 9.167156 37 H 8.326593 9.166113 10.530098 11.147946 10.474993 38 H 10.060471 10.675852 12.061971 12.863590 12.365147 39 H 8.191656 8.269836 9.571523 10.685956 10.631866 40 H 5.930663 6.197879 7.548666 8.540467 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746692 3.990771 4.917901 4.969563 4.035298 45 H 3.457257 4.471174 5.688344 6.113846 5.417632 46 H 3.347402 3.694108 4.800150 5.516444 5.289836 47 H 4.007579 4.730947 5.656624 5.990080 5.435395 48 H 2.667838 3.178191 3.938667 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375635 0.000000 33 H 2.971769 4.165240 0.000000 34 H 4.434365 4.967838 4.926367 0.000000 35 H 2.796748 7.125200 4.719854 3.514822 0.000000 36 H 7.805879 8.862612 8.517763 5.285141 5.201968 37 H 9.093480 8.520088 9.255186 5.683768 6.805546 38 H 11.009759 9.279397 10.905225 7.065396 8.938875 39 H 9.467440 7.467890 9.521428 5.037096 8.088459 40 H 7.143384 6.521218 7.581855 2.782692 5.628295 41 H 3.371846 5.124627 4.129535 3.185817 4.516368 42 H 3.388286 7.772668 4.646773 6.937084 6.028551 43 H 2.134559 7.862605 3.941948 6.556737 4.534207 44 H 2.799894 5.165123 2.693943 3.631328 2.579786 45 H 4.099206 4.604732 3.798467 2.526326 3.094649 46 H 4.288398 7.320208 6.177637 2.623572 3.062939 47 H 4.441999 8.546113 6.759279 3.893373 2.514761 48 H 3.111585 7.776571 5.647249 3.725132 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479162 0.000000 41 H 8.257102 8.866401 10.171779 7.449328 5.535831 42 H 11.070744 12.231030 13.937624 11.671126 9.565556 43 H 9.656038 11.097362 13.092058 11.581046 9.260707 44 H 5.955527 7.009241 8.973138 8.261378 6.070400 45 H 4.829123 5.474909 7.277798 6.601061 4.538397 46 H 5.804353 6.860889 8.438105 6.353250 4.009145 47 H 5.388523 6.968765 8.867402 7.527449 5.133007 48 H 6.710714 8.105400 9.918118 8.070709 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966883 4.506968 0.000000 45 H 4.552392 7.169272 6.066827 1.778052 0.000000 46 H 3.522595 6.479430 6.126632 4.755404 4.377772 47 H 4.895919 6.910540 6.020039 4.915168 4.848638 48 H 3.518306 5.183454 4.621833 4.442189 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8900162847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000044 0.000007 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3615 727. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 -0.000003026 -0.000001244 2 9 -0.000001016 -0.000001292 -0.000000234 3 9 0.000000970 0.000002862 0.000000924 4 8 0.000000311 0.000000868 0.000000291 5 7 -0.000001954 0.000000782 0.000000932 6 7 -0.000002200 0.000001607 0.000001142 7 7 -0.000002917 0.000002175 0.000001511 8 7 0.000000654 -0.000000685 -0.000000458 9 7 0.000001373 0.000001289 0.000000217 10 6 -0.000002517 0.000001995 0.000001855 11 6 -0.000002620 0.000001054 0.000001099 12 6 -0.000001255 -0.000000138 0.000000292 13 6 -0.000000036 -0.000000086 0.000000011 14 6 0.000000532 -0.000001008 -0.000000629 15 6 0.000001855 -0.000000917 -0.000000879 16 6 0.000000527 -0.000001629 -0.000000718 17 6 0.000000191 -0.000002717 -0.000001126 18 6 0.000000472 -0.000001462 -0.000000854 19 6 0.000000938 0.000000850 -0.000000172 20 6 0.000000569 -0.000000918 -0.000000551 21 6 0.000000204 -0.000001412 -0.000000621 22 6 0.000000500 -0.000000904 -0.000000461 23 6 0.000001053 0.000000189 -0.000000100 24 6 0.000001380 0.000000733 0.000000003 25 6 0.000001193 0.000000123 -0.000000274 26 6 -0.000000025 0.000000367 0.000000169 27 6 0.000000412 0.000001458 0.000000503 28 6 0.000000607 0.000001812 0.000000512 29 6 0.000000054 0.000001157 0.000000502 30 6 -0.000000470 0.000000116 0.000000165 31 6 -0.000000396 -0.000000293 -0.000000016 32 1 -0.000002745 0.000002940 0.000002003 33 1 -0.000002562 0.000000794 0.000001034 34 1 0.000000543 0.000000536 0.000000058 35 1 0.000000104 -0.000001747 -0.000000745 36 1 0.000000012 -0.000003289 -0.000001349 37 1 -0.000000281 -0.000002242 -0.000000859 38 1 0.000000057 -0.000001233 -0.000000556 39 1 0.000001808 0.000001588 0.000000137 40 1 0.000001502 0.000000564 -0.000000195 41 1 0.000000854 0.000001988 0.000000581 42 1 0.000000124 0.000001492 0.000000570 43 1 -0.000000798 -0.000000455 0.000000040 44 1 -0.000001837 -0.000000884 0.000000118 45 1 -0.000001516 -0.000000594 0.000000132 46 1 0.000002236 -0.000000191 -0.000000710 47 1 0.000002263 -0.000001625 -0.000001278 48 1 0.000001917 -0.000000595 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001242 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 0.000000085 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= -4.82D-11 DEPred=-4.54D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.48346171D-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: 0.50766 0.49234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 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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 0.000018 0.000004 NO Predicted change in Energy=-2.802394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947821 6.665226 2 9 0 -2.011086 10.803292 2.889620 3 9 0 2.350930 9.528688 -0.056992 4 8 0 1.107013 8.410700 4.442771 5 7 0 1.133992 11.171120 5.057325 6 7 0 2.182982 10.901964 5.860203 7 7 0 2.700894 12.556628 4.412182 8 7 0 -0.483139 7.355951 6.490737 9 7 0 3.712766 4.224489 12.038975 10 6 0 3.095341 11.756932 5.438421 11 6 0 1.461344 12.153705 4.199006 12 6 0 -0.086782 10.393093 5.138055 13 6 0 -0.044954 9.172880 4.182939 14 6 0 -1.330285 8.308140 4.366300 15 6 0 -1.303733 7.079561 3.447138 16 6 0 -1.463342 7.861020 5.798929 17 6 0 -2.194670 7.256135 8.036026 18 6 0 -0.876020 7.013157 7.769757 19 6 0 2.938089 4.697839 11.320204 20 6 0 0.107444 6.424294 8.696807 21 6 0 -0.143008 6.371723 10.074293 22 6 0 0.779595 5.803419 10.938320 23 6 0 1.975745 5.285399 10.427481 24 6 0 2.242371 5.339982 9.055136 25 6 0 1.310126 5.907376 8.199177 26 6 0 0.061342 9.664371 2.744311 27 6 0 1.175569 9.352828 1.966133 28 6 0 1.266262 9.841968 0.672079 29 6 0 0.287214 10.640523 0.103487 30 6 0 -0.829294 10.957356 0.870825 31 6 0 -0.919826 10.467441 2.162860 32 1 0 4.075951 11.809874 5.889649 33 1 0 0.773218 12.537883 3.458355 34 1 0 0.973107 7.974693 5.303975 35 1 0 -2.195472 8.928505 4.118930 36 1 0 -2.751170 7.051722 8.938615 37 1 0 -1.057097 6.792214 10.479411 38 1 0 0.584375 5.765857 12.003947 39 1 0 3.171328 4.937226 8.667595 40 1 0 1.505747 5.947126 7.133912 41 1 0 1.965750 8.735906 2.374019 42 1 0 0.400656 11.002000 -0.911396 43 1 0 -1.628459 11.578207 0.483462 44 1 0 -0.935170 11.038184 4.903918 45 1 0 -0.171149 10.053142 6.171764 46 1 0 -0.415889 6.478991 3.655725 47 1 0 -2.191675 6.465498 3.611383 48 1 0 -1.283269 7.386188 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828571 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660338 4.226028 4.800531 0.000000 5 N 5.455320 3.837415 5.507700 2.828130 0.000000 6 N 5.988020 5.140457 6.076783 3.061571 1.348124 7 N 7.641810 5.253107 5.409659 4.441859 2.188842 8 N 2.555499 5.214099 7.458250 2.799151 4.384665 9 N 9.343795 12.639375 13.277859 9.056302 10.180824 10 C 7.260726 5.786312 5.976519 4.017715 2.082138 11 C 6.583823 3.949161 5.078936 3.767633 1.345119 12 C 4.072391 2.987753 5.803288 2.416289 1.449873 13 C 4.022143 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723333 3.831103 5.624386 2.928296 5.027530 16 C 1.734084 4.173855 7.184817 2.957708 4.272339 17 C 1.716941 6.253121 9.556355 5.014540 5.939676 18 C 2.539520 6.282454 8.831710 4.117570 5.355940 19 C 8.188670 11.525868 12.374266 8.027283 9.185956 20 C 3.984497 7.575435 9.555076 4.800184 6.068935 21 C 4.696626 8.645695 10.900876 6.118335 7.059384 22 C 6.071653 9.877661 11.715101 7.006944 7.970188 23 C 6.755329 10.156835 11.316822 6.807272 8.011793 24 C 6.293537 9.271097 10.029353 5.656170 7.156337 25 C 4.977571 7.949329 9.075324 4.518680 6.132638 26 C 5.240887 2.369221 3.620487 2.355820 2.961571 27 C 6.417434 3.620973 2.346366 2.650668 3.586556 28 C 7.575781 4.072179 1.343947 4.036336 4.584160 29 C 7.801994 3.615414 2.349650 4.947077 5.053621 30 C 6.869147 2.344334 3.607736 4.795158 4.628927 31 C 5.549273 1.353449 4.062862 3.679165 3.618184 32 H 8.066233 6.860422 6.598639 4.739454 3.123442 33 H 6.731433 3.329356 4.888977 4.256070 2.134223 34 H 4.164954 4.768175 5.749197 0.974528 3.209963 35 H 2.834519 2.249450 6.202284 3.358483 4.122527 36 H 2.452789 7.156280 10.634272 6.078241 6.865008 37 H 4.417689 8.637347 11.406959 6.613916 7.305799 38 H 6.771036 10.732339 12.757188 8.027435 8.818984 39 H 7.120633 9.728984 9.893078 5.845986 7.486402 40 H 4.918571 7.346051 8.077810 3.670207 5.633873 41 H 6.582426 4.511668 2.585862 2.263388 3.717825 42 H 8.834452 4.505964 2.589252 5.990066 6.015980 43 H 7.292117 2.556657 4.508675 5.761253 5.358831 44 H 4.094476 2.295684 6.139027 3.359589 2.079094 45 H 3.531351 3.836738 6.740425 2.705684 2.048228 46 H 4.207427 4.672382 5.544386 2.582668 5.136408 47 H 3.481123 4.401138 6.593586 3.918719 5.940849 48 H 4.619306 3.528039 4.881540 3.307600 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481069 6.442476 0.000000 9 N 9.225298 11.340916 7.628539 0.000000 10 C 1.319571 1.359510 5.769013 10.034252 0.000000 11 C 2.201634 1.320710 5.661403 11.375696 2.088905 12 C 2.435627 3.602626 3.348295 10.005545 3.475080 13 C 3.281257 4.363712 2.969709 10.016203 4.256173 14 C 4.615486 5.856805 2.477409 10.048806 5.712247 15 C 5.708839 6.853220 3.164374 10.350669 6.722712 16 C 4.748345 6.427493 1.301726 8.885641 6.007469 17 C 6.098370 8.074281 2.308077 7.753210 7.415453 18 C 5.303463 7.402547 1.381215 6.860018 6.611372 19 C 8.298974 10.466021 6.487998 1.157935 9.189717 20 C 5.692425 7.917671 2.466478 5.385867 6.926877 21 C 6.609983 8.854396 3.731791 4.830899 7.808885 22 C 7.331570 9.585807 4.877073 3.508269 8.429465 23 C 7.242153 9.464694 5.082445 2.596090 8.247724 24 C 6.414575 8.593442 4.250727 3.508515 7.415216 25 C 5.583779 7.777411 2.869309 4.832063 6.710146 26 C 3.967591 4.256076 4.434069 11.371719 4.565324 27 C 4.310277 4.309769 5.216404 11.584445 4.639184 28 C 5.374068 4.839001 6.564866 12.913085 5.452581 29 C 6.066472 5.297374 7.223491 13.976973 6.131352 30 C 5.828445 5.249868 6.683813 13.809032 6.074949 31 C 4.846295 4.746975 5.348138 12.568730 5.339817 32 H 2.099642 2.152052 6.401877 9.771600 1.080743 33 H 3.229944 2.150831 6.134019 12.303678 3.150048 34 H 3.215914 4.977417 1.977852 8.181074 4.339042 35 H 5.108565 6.101121 3.321217 10.943589 6.142781 36 H 6.974729 8.973160 3.350915 7.706357 8.280824 37 H 6.980347 9.173998 4.068998 5.637113 8.203825 38 H 8.165826 10.403322 5.836391 3.487674 9.236019 39 H 6.666062 8.739859 4.893267 3.488172 7.545974 40 H 5.160562 7.247186 2.520739 5.647836 6.257423 41 H 4.110046 4.392319 4.984847 10.808159 4.448947 42 H 7.002946 6.004037 8.298575 14.987222 6.939123 43 H 6.625234 5.927516 7.431457 14.701555 6.848200 44 H 3.264338 3.970949 4.034993 10.905905 4.128838 45 H 2.521805 4.196689 2.733847 9.136856 3.756414 46 H 5.583596 6.871989 2.968312 9.612879 6.585089 47 H 6.623975 7.853686 3.464489 10.531326 7.699992 48 H 6.029573 6.830816 4.169380 11.308691 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518774 1.506667 2.483359 17 C 7.216325 4.762555 4.810558 3.914175 4.677909 18 C 6.681225 4.355769 4.268529 3.669722 4.344235 19 C 10.415478 8.933350 8.936728 8.922448 9.254773 20 C 7.408738 5.334211 5.287055 4.936520 5.475383 21 C 8.397872 6.367183 6.524120 6.143331 6.765168 22 C 9.284894 7.447065 7.593965 7.342796 7.879505 23 C 9.286126 7.636792 7.628240 7.536890 7.918282 24 C 8.403501 6.804588 6.607668 6.599926 6.859347 25 C 7.418952 5.607448 5.350694 5.237020 5.548707 26 C 3.205140 2.506589 1.523979 2.531173 3.006433 27 C 3.593369 3.568862 2.536984 3.623738 3.675331 28 C 4.221540 4.698874 3.806982 4.768852 4.683665 29 C 4.521237 5.054501 4.348131 5.121317 5.137272 30 C 4.213675 4.367948 3.843129 4.414486 4.679720 31 C 3.557998 3.090514 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181549 6.618920 7.568535 33 H 1.081515 2.856767 3.538032 4.810386 5.840132 34 H 4.350112 2.645668 1.931016 2.509190 3.071337 35 H 4.876539 2.762283 2.165304 1.092975 2.159884 36 H 8.138760 5.719089 5.868507 4.950108 5.679099 37 H 8.633170 6.514439 6.807169 6.304188 7.042461 38 H 10.123772 8.306758 8.554064 8.274223 8.860572 39 H 8.658516 7.269073 6.956822 7.080164 7.202010 40 H 6.865658 5.127009 4.638793 4.612715 4.771571 41 H 3.907218 3.820871 2.739721 3.875050 3.818977 42 H 5.344875 6.099527 5.431068 6.173096 6.106332 43 H 4.866554 5.044452 4.688199 5.085143 5.396910 44 H 2.735794 1.091203 2.188984 2.810390 4.234235 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001794 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024241 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758904 2.487245 3.722104 1.400458 26 C 3.861014 6.236300 5.758706 10.319306 6.777347 27 C 4.886683 7.252464 6.585221 10.595945 7.417491 28 C 6.136733 8.537698 7.935275 11.943184 8.798842 29 C 6.574812 8.974353 8.560526 12.967552 9.573612 30 C 5.854531 8.179450 7.946959 12.750069 9.092421 31 C 4.506644 6.814087 6.585688 11.490377 7.752082 32 H 6.803340 8.041402 7.146000 9.020349 7.254905 33 H 5.688017 7.593438 7.199360 11.312013 8.078403 34 H 2.488812 4.244436 3.228607 7.126987 3.829414 35 H 2.120834 4.259162 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936633 37 H 4.818121 2.734853 2.724670 4.588557 2.160833 38 H 6.861858 5.068374 4.649395 2.673600 3.405609 39 H 6.185303 5.879638 4.636446 2.673582 3.405819 40 H 3.776328 4.027455 2.685803 4.597540 2.150716 41 H 4.924846 7.180330 6.336995 9.863350 6.983874 42 H 7.639942 10.041095 9.638630 13.992608 10.647015 43 H 6.488369 8.720213 8.631103 13.624530 9.850645 44 H 3.342811 5.069550 4.941394 9.816865 6.063087 45 H 2.571802 3.923437 3.505986 8.053141 4.429672 46 H 2.756897 4.791142 4.174004 8.553707 5.068468 47 H 2.695053 4.494728 4.395788 9.426825 5.581145 48 H 3.437681 5.711744 5.399113 10.229155 6.520900 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038154 9.086507 9.048284 7.955108 6.740181 27 C 8.738872 9.656875 9.422244 8.215532 7.123207 28 C 10.120784 11.042754 10.790439 9.565371 8.493535 29 C 10.854710 11.875757 11.752164 10.585386 9.433410 30 C 10.305476 11.423924 11.461632 10.391004 9.153368 31 C 8.942545 10.082153 10.175551 9.153895 7.886951 32 H 8.055082 8.510730 8.220192 7.432484 6.915431 33 H 9.090194 10.064935 10.129823 9.235375 8.168677 34 H 5.154722 6.041333 5.872640 4.756463 3.573454 35 H 6.798241 8.069774 8.394587 7.545733 6.169672 36 H 2.924837 4.245395 5.261211 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326490 9.129824 8.761527 7.499743 6.508678 42 H 11.934002 12.945447 12.795725 11.609571 10.477828 43 H 11.013540 12.184044 12.307446 11.285937 10.016279 44 H 7.009718 8.170507 8.489859 7.732974 6.498098 45 H 5.365014 6.456323 6.741784 6.029328 4.846850 46 H 6.425261 7.410921 7.280196 6.125139 4.893753 47 H 6.780489 7.934153 8.075841 7.110696 5.798445 48 H 7.825599 8.926430 8.915804 7.805237 6.523423 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532939 5.462899 6.244201 7.014384 7.069427 33 H 3.045274 3.540225 3.908246 3.884755 3.429493 34 H 3.199720 3.616827 5.002712 5.884062 5.638949 35 H 2.743043 4.022251 4.969789 5.021805 4.066063 36 H 7.287356 8.326457 9.605252 10.008535 9.167160 37 H 8.326581 9.166103 10.530088 11.147935 10.474981 38 H 10.060458 10.675840 12.061960 12.863577 12.365133 39 H 8.191655 8.269836 9.571523 10.685956 10.631865 40 H 5.930667 6.197883 7.548671 8.540472 8.353507 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746689 3.990767 4.917896 4.969557 4.035292 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347398 3.694103 4.800145 5.516439 5.289832 47 H 4.007579 4.730946 5.656623 5.990080 5.435396 48 H 2.667838 3.178191 3.938667 4.280926 3.910824 31 32 33 34 35 31 C 0.000000 32 H 6.375646 0.000000 33 H 2.971773 4.165241 0.000000 34 H 4.434365 4.967823 4.926355 0.000000 35 H 2.796749 7.125200 4.719861 3.514824 0.000000 36 H 7.805883 8.862606 8.517777 5.285142 5.201969 37 H 9.093467 8.520035 9.255160 5.683759 6.805538 38 H 11.009745 9.279325 10.905188 7.065386 8.938869 39 H 9.467438 7.467838 9.521402 5.037094 8.088461 40 H 7.143388 6.521192 7.581846 2.782696 5.628300 41 H 3.371846 5.124634 4.129521 3.185817 4.516368 42 H 3.388286 7.772687 4.646769 6.937084 6.028553 43 H 2.134559 7.862621 3.941956 6.556737 4.534209 44 H 2.799890 5.165123 2.693945 3.631328 2.579789 45 H 4.099203 4.604731 3.798467 2.526327 3.094643 46 H 4.288395 7.320201 6.177629 2.623578 3.062939 47 H 4.442000 8.546109 6.759280 3.893377 2.514762 48 H 3.111584 7.776574 5.647248 3.725139 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304621 0.000000 38 H 4.709094 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753781 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866392 10.171769 7.449328 5.535835 42 H 11.070747 12.231019 13.937612 11.671126 9.565561 43 H 9.656043 11.097350 13.092043 11.581045 9.260712 44 H 5.955545 7.009226 8.973118 8.261372 6.070405 45 H 4.829130 5.474886 7.277773 6.601054 4.538400 46 H 5.804351 6.860899 8.438121 6.353267 4.009158 47 H 5.388515 6.968774 8.867416 7.527463 5.133015 48 H 6.710710 8.105404 9.918127 8.070724 5.680602 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966877 4.506962 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522590 6.479426 6.126629 4.755405 4.377774 47 H 4.895917 6.910540 6.020041 4.915172 4.848635 48 H 3.518307 5.183453 4.621831 4.442189 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905799798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000031 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2795 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1363 735. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000002857 -0.000001191 2 9 -0.000001003 -0.000001316 -0.000000278 3 9 0.000001015 0.000002875 0.000000905 4 8 0.000000443 0.000000876 0.000000226 5 7 -0.000002056 0.000000659 0.000000904 6 7 -0.000002009 0.000001362 0.000001095 7 7 -0.000002878 0.000002151 0.000001758 8 7 0.000000548 -0.000000966 -0.000000591 9 7 0.000001233 0.000001204 0.000000114 10 6 -0.000002646 0.000002317 0.000001594 11 6 -0.000002438 0.000001200 0.000001201 12 6 -0.000001376 -0.000000289 0.000000279 13 6 -0.000000122 -0.000000018 0.000000034 14 6 0.000000541 -0.000001092 -0.000000586 15 6 0.000001819 -0.000000869 -0.000000864 16 6 0.000000427 -0.000001560 -0.000000733 17 6 0.000000170 -0.000002572 -0.000001100 18 6 0.000000435 -0.000001491 -0.000000732 19 6 0.000001246 0.000000783 0.000000105 20 6 0.000000646 -0.000000883 -0.000000546 21 6 0.000000209 -0.000001430 -0.000000624 22 6 0.000000309 -0.000000887 -0.000000478 23 6 0.000000940 0.000000203 -0.000000217 24 6 0.000001375 0.000000765 -0.000000109 25 6 0.000001236 0.000000204 -0.000000266 26 6 -0.000000007 0.000000384 0.000000148 27 6 0.000000518 0.000001470 0.000000467 28 6 0.000000523 0.000001829 0.000000595 29 6 0.000000076 0.000001148 0.000000437 30 6 -0.000000450 0.000000070 0.000000167 31 6 -0.000000495 -0.000000257 0.000000006 32 1 -0.000002812 0.000002921 0.000001966 33 1 -0.000002598 0.000000819 0.000001014 34 1 0.000000491 0.000000549 0.000000096 35 1 0.000000126 -0.000001747 -0.000000747 36 1 0.000000042 -0.000003252 -0.000001345 37 1 -0.000000284 -0.000002268 -0.000000853 38 1 0.000000040 -0.000001309 -0.000000528 39 1 0.000001844 0.000001583 0.000000140 40 1 0.000001539 0.000000603 -0.000000185 41 1 0.000000859 0.000002023 0.000000598 42 1 0.000000108 0.000001470 0.000000579 43 1 -0.000000824 -0.000000484 0.000000030 44 1 -0.000001861 -0.000000905 0.000000131 45 1 -0.000001460 -0.000000563 0.000000189 46 1 0.000002252 -0.000000203 -0.000000702 47 1 0.000002275 -0.000001619 -0.000001301 48 1 0.000001939 -0.000000629 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001240 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 0.000000055 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= 3.46D-11 DEPred=-2.80D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-8.61254393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65438 0.34562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 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3.14084 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 -0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.691520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947834 6.665235 2 9 0 -2.011089 10.803289 2.889613 3 9 0 2.350930 9.528678 -0.056992 4 8 0 1.107012 8.410707 4.442775 5 7 0 1.133994 11.171126 5.057320 6 7 0 2.182977 10.901977 5.860209 7 7 0 2.700904 12.556625 4.412175 8 7 0 -0.483138 7.355959 6.490743 9 7 0 3.712762 4.224465 12.038967 10 6 0 3.095341 11.756939 5.438425 11 6 0 1.461355 12.153701 4.198993 12 6 0 -0.086783 10.393103 5.138050 13 6 0 -0.044956 9.172886 4.182940 14 6 0 -1.330286 8.308147 4.366306 15 6 0 -1.303737 7.079565 3.447147 16 6 0 -1.463341 7.861029 5.798936 17 6 0 -2.194667 7.256145 8.036033 18 6 0 -0.876018 7.013164 7.769763 19 6 0 2.938087 4.697821 11.320199 20 6 0 0.107447 6.424297 8.696810 21 6 0 -0.143019 6.371693 10.074292 22 6 0 0.779583 5.803383 10.938316 23 6 0 1.975744 5.285389 10.427479 24 6 0 2.242384 5.340005 9.055138 25 6 0 1.310140 5.907406 8.199181 26 6 0 0.061340 9.664370 2.744309 27 6 0 1.175568 9.352825 1.966133 28 6 0 1.266260 9.841959 0.672076 29 6 0 0.287211 10.640509 0.103480 30 6 0 -0.829297 10.957345 0.870817 31 6 0 -0.919829 10.467436 2.162855 32 1 0 4.075947 11.809884 5.889660 33 1 0 0.773236 12.537872 3.458331 34 1 0 0.973106 7.974702 5.303980 35 1 0 -2.195473 8.928512 4.118936 36 1 0 -2.751167 7.051735 8.938623 37 1 0 -1.057118 6.792162 10.479410 38 1 0 0.584352 5.765795 12.003940 39 1 0 3.171350 4.937270 8.667598 40 1 0 1.505771 5.947180 7.133919 41 1 0 1.965750 8.735907 2.374023 42 1 0 0.400653 11.001982 -0.911405 43 1 0 -1.628463 11.578192 0.483451 44 1 0 -0.935168 11.038195 4.903908 45 1 0 -0.171152 10.053157 6.171760 46 1 0 -0.415892 6.478995 3.655734 47 1 0 -2.191679 6.465503 3.611395 48 1 0 -1.283275 7.386190 2.398972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828574 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660337 4.226028 4.800530 0.000000 5 N 5.455320 3.837421 5.507700 2.828127 0.000000 6 N 5.988014 5.140464 6.076795 3.061576 1.348124 7 N 7.641810 5.253119 5.409658 4.441853 2.188842 8 N 2.555499 5.214102 7.458249 2.799150 4.384668 9 N 9.343796 12.639386 13.277857 9.056307 10.180842 10 C 7.260721 5.786321 5.976530 4.017715 2.082138 11 C 6.583825 3.949171 5.078927 3.767624 1.345119 12 C 4.072392 2.987755 5.803287 2.416288 1.449873 13 C 4.022144 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978229 5.882738 2.440653 3.840159 15 C 3.723332 3.831098 5.624388 2.928298 5.027530 16 C 1.734084 4.173857 7.184818 2.957707 4.272339 17 C 1.716941 6.253125 9.556355 5.014539 5.939679 18 C 2.539520 6.282459 8.831710 4.117570 5.355944 19 C 8.188671 11.525878 12.374264 8.027286 9.185972 20 C 3.984498 7.575441 9.555075 4.800185 6.068943 21 C 4.696626 8.645713 10.900884 6.118345 7.059414 22 C 6.071652 9.877679 11.715108 7.006954 7.970219 23 C 6.755330 10.156844 11.316819 6.807275 8.011807 24 C 6.293539 9.271095 10.029341 5.656162 7.156329 25 C 4.977573 7.949324 9.075310 4.518669 6.132623 26 C 5.240888 2.369221 3.620487 2.355820 2.961573 27 C 6.417435 3.620973 2.346366 2.650668 3.586556 28 C 7.575782 4.072179 1.343947 4.036336 4.584162 29 C 7.801995 3.615414 2.349650 4.947077 5.053625 30 C 6.869149 2.344334 3.607736 4.795158 4.628933 31 C 5.549275 1.353449 4.062862 3.679165 3.618189 32 H 8.066225 6.860432 6.598656 4.739457 3.123442 33 H 6.731440 3.329367 4.888954 4.256058 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209961 35 H 2.834519 2.249449 6.202287 3.358483 4.122527 36 H 2.452788 7.156284 10.634272 6.078240 6.865011 37 H 4.417688 8.637374 11.406976 6.613934 7.305844 38 H 6.771035 10.732364 12.757201 8.027450 8.819027 39 H 7.120634 9.728975 9.893057 5.845972 7.486380 40 H 4.918574 7.346035 8.077786 3.670181 5.633834 41 H 6.582426 4.511668 2.585862 2.263387 3.717821 42 H 8.834454 4.505964 2.589252 5.990065 6.015985 43 H 7.292119 2.556657 4.508675 5.761253 5.358838 44 H 4.094482 2.295686 6.139024 3.359589 2.079095 45 H 3.531349 3.836738 6.740425 2.705686 2.048228 46 H 4.207427 4.672377 5.544385 2.582670 5.136407 47 H 3.481122 4.401133 6.593587 3.918721 5.940848 48 H 4.619306 3.528032 4.881543 3.307603 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481069 6.442475 0.000000 9 N 9.225316 11.340930 7.628540 0.000000 10 C 1.319571 1.359510 5.769012 10.034267 0.000000 11 C 2.201634 1.320710 5.661404 11.375712 2.088905 12 C 2.435626 3.602626 3.348301 10.005563 3.475080 13 C 3.281261 4.363712 2.969711 10.016211 4.256176 14 C 4.615487 5.856804 2.477409 10.048807 5.712248 15 C 5.708842 6.853219 3.164373 10.350664 6.722715 16 C 4.748342 6.427492 1.301726 8.885642 6.007466 17 C 6.098366 8.074283 2.308076 7.753211 7.415449 18 C 5.303462 7.402548 1.381215 6.860018 6.611370 19 C 8.298990 10.466033 6.487999 1.157935 9.189730 20 C 5.692429 7.917674 2.466478 5.385868 6.926878 21 C 6.610010 8.854425 3.731794 4.830899 7.808912 22 C 7.331599 9.585837 4.877075 3.508269 8.429493 23 C 7.242165 9.464703 5.082446 2.596090 8.247733 24 C 6.414564 8.593424 4.250725 3.508515 7.415199 25 C 5.583760 7.777388 2.869306 4.832063 6.710123 26 C 3.967599 4.256079 4.434071 11.371724 4.565332 27 C 4.310287 4.309768 5.216404 11.584447 4.639192 28 C 5.374079 4.839003 6.564866 12.913087 5.452592 29 C 6.066484 5.297383 7.223492 13.976976 6.131366 30 C 5.828456 5.249879 6.683814 13.809038 6.074963 31 C 4.846304 4.746984 5.348140 12.568738 5.339828 32 H 2.099642 2.152052 6.401874 9.771615 1.080743 33 H 3.229944 2.150831 6.134021 12.303693 3.150048 34 H 3.215916 4.977411 1.977851 8.181078 4.339040 35 H 5.108564 6.101123 3.321217 10.943591 6.142781 36 H 6.974724 8.973161 3.350915 7.706358 8.280820 37 H 6.980388 9.174045 4.069003 5.637113 8.203868 38 H 8.165868 10.403368 5.836395 3.487675 9.236063 39 H 6.666036 8.739823 4.893264 3.488172 7.545940 40 H 5.160519 7.247137 2.520733 5.647836 6.257373 41 H 4.110054 4.392312 4.984846 10.808159 4.448952 42 H 7.002959 6.004046 8.298575 14.987225 6.939138 43 H 6.625245 5.927531 7.431459 14.701563 6.848215 44 H 3.264337 3.970951 4.035001 10.905926 4.128838 45 H 2.521802 4.196689 2.733854 9.136879 3.756411 46 H 5.583601 6.871987 2.968310 9.612871 6.585092 47 H 6.623978 7.853685 3.464487 10.531317 7.699994 48 H 6.029579 6.830817 4.169379 11.308686 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827337 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956870 2.518775 1.506668 2.483359 17 C 7.216330 4.762561 4.810559 3.914175 4.677907 18 C 6.681230 4.355777 4.268531 3.669722 4.344233 19 C 10.415492 8.933367 8.936734 8.922449 9.254768 20 C 7.408745 5.334221 5.287059 4.936520 5.475379 21 C 8.397903 6.367212 6.524135 6.143335 6.765161 22 C 9.284925 7.447094 7.593979 7.342800 7.879498 23 C 9.286137 7.636807 7.628246 7.536891 7.918277 24 C 8.403488 6.804586 6.607663 6.599923 6.859345 25 C 7.418934 5.607442 5.350686 5.237017 5.548707 26 C 3.205138 2.506589 1.523979 2.531173 3.006432 27 C 3.593361 3.568861 2.536984 3.623739 3.675332 28 C 4.221534 4.698873 3.806981 4.768853 4.683665 29 C 4.521237 5.054501 4.348131 5.121317 5.137270 30 C 4.213681 4.367949 3.843129 4.414485 4.679716 31 C 3.558003 3.090515 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181552 6.618921 7.568539 33 H 1.081515 2.856768 3.538026 4.810384 5.840125 34 H 4.350105 2.645668 1.931017 2.509189 3.071338 35 H 4.876540 2.762281 2.165304 1.092975 2.159884 36 H 8.138765 5.719095 5.868508 4.950108 5.679097 37 H 8.633218 6.514481 6.807192 6.304196 7.042454 38 H 10.123818 8.306796 8.554084 8.274228 8.860564 39 H 8.658486 7.269061 6.956811 7.080159 7.202010 40 H 6.865615 5.126983 4.638773 4.612707 4.771574 41 H 3.907205 3.820869 2.739721 3.875051 3.818980 42 H 5.344877 6.099527 5.431068 6.173096 6.106330 43 H 4.866563 5.044453 4.688199 5.085142 5.396905 44 H 2.735797 1.091203 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001789 4.198311 2.769944 2.164907 1.091999 47 H 6.785685 4.710340 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715935 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155721 3.758908 2.487246 3.722104 1.400458 26 C 3.861014 6.236301 5.758708 10.319311 6.777349 27 C 4.886683 7.252464 6.585221 10.595947 7.417491 28 C 6.136733 8.537699 7.935275 11.943185 8.798841 29 C 6.574812 8.974354 8.560527 12.967555 9.573614 30 C 5.854531 8.179452 7.946962 12.750075 9.092424 31 C 4.506645 6.814090 6.585691 11.490384 7.752086 32 H 6.803336 8.041396 7.145996 9.020361 7.254904 33 H 5.688019 7.593447 7.199366 11.312027 8.078412 34 H 2.488810 4.244434 3.228606 7.126991 3.829415 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601547 2.936635 37 H 4.818126 2.734847 2.724670 4.588557 2.160833 38 H 6.861861 5.068370 4.649395 2.673600 3.405609 39 H 6.185301 5.879642 4.636446 2.673582 3.405819 40 H 3.776324 4.027461 2.685804 4.597540 2.150716 41 H 4.924846 7.180329 6.336995 9.863349 6.983872 42 H 7.639943 10.041096 9.638632 13.992610 10.647016 43 H 6.488370 8.720217 8.631106 13.624537 9.850649 44 H 3.342816 5.069560 4.941406 9.816885 6.063102 45 H 2.571803 3.923442 3.505995 8.053162 4.429686 46 H 2.756897 4.791140 4.174001 8.553701 5.068464 47 H 2.695052 4.494725 4.395784 9.426816 5.581140 48 H 3.437681 5.711743 5.399111 10.229150 6.520897 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038167 9.086520 9.048288 7.955102 6.740172 27 C 8.738883 9.656884 9.422245 8.215522 7.123196 28 C 10.120794 11.042764 10.790439 9.565361 8.493524 29 C 10.854722 11.875769 11.752166 10.585378 9.433400 30 C 10.305491 11.423938 11.461637 10.390998 9.153360 31 C 8.942561 10.082168 10.175557 9.153890 7.886943 32 H 8.055106 8.510757 8.220199 7.432464 6.915405 33 H 9.090227 10.064967 10.129835 9.235363 8.168660 34 H 5.154731 6.041343 5.872643 4.756457 3.573443 35 H 6.798247 8.069779 8.394589 7.545731 6.169669 36 H 2.924831 4.245391 5.261213 5.280071 4.283746 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326498 9.129831 8.761526 7.499732 6.508665 42 H 11.934014 12.945459 12.795727 11.609562 10.477817 43 H 11.013556 12.184060 12.307452 11.285932 10.016272 44 H 7.009751 8.170539 8.489877 7.732976 6.498094 45 H 5.365047 6.456356 6.741804 6.029330 4.846846 46 H 6.425252 7.410912 7.280190 6.125137 4.893753 47 H 6.780476 7.934140 8.075834 7.110696 5.798447 48 H 7.825594 8.926425 8.915800 7.805234 6.523422 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532949 5.462911 6.244217 7.014402 7.069443 33 H 3.045264 3.540205 3.908227 3.884744 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743045 4.022254 4.969791 5.021807 4.066065 36 H 7.287358 8.326457 9.605252 10.008536 9.167163 37 H 8.326603 9.166121 10.530107 11.147956 10.475005 38 H 10.060477 10.675856 12.061975 12.863595 12.365154 39 H 8.191641 8.269819 9.571505 10.685939 10.631851 40 H 5.930646 6.197860 7.548647 8.540451 8.353487 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969555 4.035291 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347396 3.694103 4.800143 5.516435 5.289828 47 H 4.007578 4.730948 5.656623 5.990078 5.435393 48 H 2.667837 3.178193 3.938667 4.280923 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375658 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967822 4.926346 0.000000 35 H 2.796750 7.125200 4.719864 3.514823 0.000000 36 H 7.805886 8.862598 8.517788 5.285140 5.201968 37 H 9.093491 8.520076 9.255211 5.683774 6.805548 38 H 11.009766 9.279368 10.905235 7.065399 8.938876 39 H 9.467426 7.467801 9.521374 5.037082 8.088456 40 H 7.143369 6.521141 7.581805 2.782670 5.628292 41 H 3.371846 5.124644 4.129499 3.185816 4.516370 42 H 3.388286 7.772707 4.646759 6.937084 6.028555 43 H 2.134559 7.862638 3.941961 6.556737 4.534210 44 H 2.799889 5.165122 2.693950 3.631330 2.579789 45 H 4.099203 4.604728 3.798470 2.526330 3.094639 46 H 4.288391 7.320206 6.177620 2.623580 3.062939 47 H 4.441997 8.546112 6.759276 3.893377 2.514762 48 H 3.111578 7.776582 5.647239 3.725140 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304605 0.000000 38 H 4.709087 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753790 4.298221 4.959740 2.479161 0.000000 41 H 8.257101 8.866408 10.171782 7.449309 5.535810 42 H 11.070748 12.231040 13.937630 11.671108 9.565539 43 H 9.656046 11.097375 13.092066 11.581032 9.260694 44 H 5.955556 7.009272 8.973160 8.261364 6.070384 45 H 4.829135 5.474932 7.277815 6.601047 4.538377 46 H 5.804348 6.860890 8.438110 6.353267 4.009163 47 H 5.388512 6.968757 8.867399 7.527467 5.133027 48 H 6.710708 8.105399 9.918121 8.070722 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966875 4.506961 0.000000 45 H 4.552396 7.169271 6.066824 1.778052 0.000000 46 H 3.522592 6.479422 6.126624 4.755406 4.377775 47 H 4.895920 6.910538 6.020036 4.915172 4.848634 48 H 3.518312 5.183450 4.621824 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358850 0.0722480 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902024314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000030 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2795 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1638 131. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 -0.000002959 -0.000001216 2 9 -0.000000993 -0.000001308 -0.000000243 3 9 0.000000981 0.000002861 0.000000914 4 8 0.000000424 0.000000864 0.000000264 5 7 -0.000002123 0.000000746 0.000000876 6 7 -0.000001968 0.000001368 0.000001106 7 7 -0.000002991 0.000002177 0.000001731 8 7 0.000000685 -0.000000911 -0.000000570 9 7 0.000001360 0.000001243 0.000000232 10 6 -0.000002520 0.000002177 0.000001606 11 6 -0.000002495 0.000001245 0.000001174 12 6 -0.000001340 -0.000000221 0.000000245 13 6 -0.000000077 -0.000000129 0.000000074 14 6 0.000000557 -0.000001022 -0.000000585 15 6 0.000001806 -0.000000919 -0.000000890 16 6 0.000000353 -0.000001466 -0.000000753 17 6 0.000000147 -0.000002620 -0.000001120 18 6 0.000000420 -0.000001477 -0.000000742 19 6 0.000000878 0.000000927 -0.000000260 20 6 0.000000559 -0.000000912 -0.000000525 21 6 0.000000205 -0.000001389 -0.000000576 22 6 0.000000515 -0.000000871 -0.000000480 23 6 0.000001080 0.000000147 -0.000000050 24 6 0.000001331 0.000000687 -0.000000003 25 6 0.000001294 0.000000076 -0.000000284 26 6 -0.000000027 0.000000409 0.000000142 27 6 0.000000468 0.000001445 0.000000474 28 6 0.000000575 0.000001825 0.000000530 29 6 0.000000046 0.000001174 0.000000505 30 6 -0.000000432 0.000000098 0.000000154 31 6 -0.000000456 -0.000000272 -0.000000040 32 1 -0.000002791 0.000002904 0.000001972 33 1 -0.000002588 0.000000828 0.000001095 34 1 0.000000489 0.000000538 0.000000069 35 1 0.000000124 -0.000001759 -0.000000746 36 1 0.000000038 -0.000003270 -0.000001347 37 1 -0.000000250 -0.000002198 -0.000000844 38 1 0.000000053 -0.000001199 -0.000000549 39 1 0.000001799 0.000001547 0.000000115 40 1 0.000001500 0.000000535 -0.000000208 41 1 0.000000843 0.000001991 0.000000592 42 1 0.000000124 0.000001486 0.000000575 43 1 -0.000000809 -0.000000459 0.000000044 44 1 -0.000001847 -0.000000914 0.000000156 45 1 -0.000001504 -0.000000586 0.000000181 46 1 0.000002257 -0.000000200 -0.000000703 47 1 0.000002291 -0.000001614 -0.000001298 48 1 0.000001932 -0.000000620 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000079 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= -9.09D-13 DEPred=-1.69D-11 R= 5.38D-02 Trust test= 5.38D-02 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.68300239D-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= 2.12427228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 -0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D6 -0.88181 0.00000 0.00000 0.00000 0.00000 -0.88181 D7 -2.98004 -0.00000 0.00000 0.00000 0.00000 -2.98004 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 0.00000 0.00000 -0.00741 D11 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3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.992956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963014 7.947834 6.665226 2 9 0 -2.011080 10.803288 2.889626 3 9 0 2.350941 9.528701 -0.056987 4 8 0 1.107022 8.410698 4.442773 5 7 0 1.133980 11.171127 5.057324 6 7 0 2.182992 10.901968 5.860173 7 7 0 2.700850 12.556670 4.412177 8 7 0 -0.483137 7.355936 6.490732 9 7 0 3.712752 4.224473 12.038978 10 6 0 3.095330 11.756955 5.438389 11 6 0 1.461301 12.153736 4.199020 12 6 0 -0.086782 10.393084 5.138062 13 6 0 -0.044948 9.172875 4.182941 14 6 0 -1.330276 8.308129 4.366296 15 6 0 -1.303714 7.079549 3.447136 16 6 0 -1.463338 7.861012 5.798925 17 6 0 -2.194665 7.256148 8.036027 18 6 0 -0.876019 7.013154 7.769755 19 6 0 2.938078 4.697824 11.320207 20 6 0 0.107442 6.424288 8.696806 21 6 0 -0.142990 6.371763 10.074298 22 6 0 0.779610 5.803457 10.938326 23 6 0 1.975736 5.285387 10.427483 24 6 0 2.242343 5.339923 9.055132 25 6 0 1.310101 5.907321 8.199171 26 6 0 0.061349 9.664371 2.744315 27 6 0 1.175578 9.352832 1.966136 28 6 0 1.266271 9.841976 0.672084 29 6 0 0.287222 10.640531 0.103493 30 6 0 -0.829286 10.957360 0.870832 31 6 0 -0.919819 10.467440 2.162865 32 1 0 4.075950 11.809899 5.889596 33 1 0 0.773153 12.537923 3.458394 34 1 0 0.973114 7.974684 5.303973 35 1 0 -2.195464 8.928491 4.118920 36 1 0 -2.751164 7.051745 8.938620 37 1 0 -1.057060 6.792295 10.479418 38 1 0 0.584406 5.765932 12.003957 39 1 0 3.171281 4.937129 8.667588 40 1 0 1.505706 5.947035 7.133902 41 1 0 1.965759 8.735909 2.374021 42 1 0 0.400665 11.002012 -0.911388 43 1 0 -1.628452 11.578212 0.483471 44 1 0 -0.935180 11.038165 4.903933 45 1 0 -0.171138 10.053127 6.171769 46 1 0 -0.415868 6.478982 3.655730 47 1 0 -2.191654 6.465483 3.611375 48 1 0 -1.283243 7.386175 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828556 0.000000 3 F 8.713518 5.416117 0.000000 4 O 4.660336 4.226028 4.800532 0.000000 5 N 5.455302 3.837398 5.507698 2.828139 0.000000 6 N 5.988021 5.140440 6.076747 3.061562 1.348124 7 N 7.641790 5.253075 5.409664 4.441882 2.188842 8 N 2.555500 5.214098 7.458252 2.799154 4.384679 9 N 9.343794 12.639372 13.277866 9.056304 10.180843 10 C 7.260721 5.786285 5.976486 4.017719 2.082139 11 C 6.583794 3.949133 5.078963 3.767661 1.345119 12 C 4.072369 2.987750 5.803291 2.416289 1.449872 13 C 4.022135 2.862968 4.883020 1.405511 2.479401 14 C 2.842662 2.978232 5.882735 2.440653 3.840161 15 C 3.723346 3.831112 5.624386 2.928293 5.027532 16 C 1.734083 4.173851 7.184818 2.957710 4.272341 17 C 1.716941 6.253108 9.556354 5.014538 5.939664 18 C 2.539519 6.282447 8.831712 4.117571 5.355942 19 C 8.188669 11.525864 12.374273 8.027284 9.185974 20 C 3.984497 7.575429 9.555080 4.800186 6.068945 21 C 4.696627 8.645674 10.900866 6.118321 7.059360 22 C 6.071653 9.877643 11.715094 7.006933 7.970172 23 C 6.755328 10.156832 11.316828 6.807274 8.011810 24 C 6.293536 9.271107 10.029375 5.656188 7.156387 25 C 4.977569 7.949341 9.075345 4.518702 6.132690 26 C 5.240880 2.369222 3.620487 2.355820 2.961565 27 C 6.417430 3.620973 2.346366 2.650669 3.586554 28 C 7.575776 4.072179 1.343947 4.036337 4.584155 29 C 7.801986 3.615414 2.349650 4.947078 5.053610 30 C 6.869137 2.344334 3.607736 4.795159 4.628912 31 C 5.549263 1.353449 4.062862 3.679165 3.618170 32 H 8.066236 6.860395 6.598588 4.739452 3.123442 33 H 6.731392 3.329325 4.889043 4.256109 2.134223 34 H 4.164953 4.768175 5.749197 0.974528 3.209979 35 H 2.834518 2.249451 6.202278 3.358483 4.122526 36 H 2.452789 7.156265 10.634271 6.078239 6.864992 37 H 4.417691 8.637313 11.406937 6.613891 7.305746 38 H 6.771037 10.732313 12.757172 8.027417 8.818950 39 H 7.120630 9.729005 9.893113 5.846016 7.486477 40 H 4.918568 7.346077 8.077848 3.670253 5.633959 41 H 6.582424 4.511668 2.585862 2.263388 3.717830 42 H 8.834445 4.505964 2.589251 5.990066 6.015969 43 H 7.292105 2.556656 4.508676 5.761253 5.358814 44 H 4.094437 2.295684 6.139039 3.359589 2.079093 45 H 3.531335 3.836743 6.740423 2.705678 2.048230 46 H 4.207439 4.672391 5.544391 2.582664 5.136411 47 H 3.481144 4.401146 6.593584 3.918717 5.940850 48 H 4.619319 3.528054 4.881536 3.307594 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481092 6.442500 0.000000 9 N 9.225331 11.340968 7.628538 0.000000 10 C 1.319571 1.359510 5.769041 10.034305 0.000000 11 C 2.201634 1.320710 5.661419 11.375728 2.088905 12 C 2.435628 3.602625 3.348295 10.005542 3.475080 13 C 3.281247 4.363717 2.969710 10.016202 4.256168 14 C 4.615486 5.856807 2.477407 10.048803 5.712248 15 C 5.708831 6.853226 3.164367 10.350660 6.722709 16 C 4.748356 6.427499 1.301726 8.885639 6.007480 17 C 6.098378 8.074274 2.308077 7.753209 7.415460 18 C 5.303482 7.402560 1.381215 6.860017 6.611394 19 C 8.299007 10.466070 6.487996 1.157935 9.189769 20 C 5.692452 7.917697 2.466479 5.385866 6.926912 21 C 6.609977 8.854384 3.731787 4.830898 7.808884 22 C 7.331571 9.585806 4.877070 3.508269 8.429473 23 C 7.242186 9.464738 5.082444 2.596090 8.247773 24 C 6.414642 8.593527 4.250729 3.508514 7.415304 25 C 5.583847 7.777491 2.869313 4.832062 6.710231 26 C 3.967567 4.256069 4.434071 11.371720 4.565302 27 C 4.310247 4.309774 5.216406 11.584449 4.639159 28 C 5.374033 4.838996 6.564868 12.913090 5.452547 29 C 6.066436 5.297353 7.223492 13.976976 6.131312 30 C 5.828414 5.249837 6.683813 13.809033 6.074911 31 C 4.846270 4.746950 5.348138 12.568730 5.339787 32 H 2.099642 2.152052 6.401908 9.771669 1.080743 33 H 3.229944 2.150831 6.134031 12.303704 3.150048 34 H 3.215922 4.977447 1.977856 8.181075 4.339061 35 H 5.108567 6.101114 3.321217 10.943589 6.142778 36 H 6.974736 8.973146 3.350915 7.706354 8.280829 37 H 6.980313 9.173948 4.068992 5.637113 8.203790 38 H 8.165808 10.403297 5.836387 3.487674 9.236005 39 H 6.666153 8.739979 4.893271 3.488172 7.546094 40 H 5.160664 7.247305 2.520747 5.647836 6.257543 41 H 4.110018 4.392340 4.984850 10.808165 4.448932 42 H 7.002909 6.004012 8.298576 14.987226 6.939080 43 H 6.625205 5.927476 7.431457 14.701554 6.848159 44 H 3.264343 3.970944 4.034982 10.905894 4.128839 45 H 2.521815 4.196691 2.733847 9.136846 3.756421 46 H 5.583587 6.872004 2.968301 9.612865 6.585088 47 H 6.623973 7.853690 3.464481 10.531317 7.699991 48 H 6.029558 6.830817 4.169373 11.308681 6.893022 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339847 1.550134 0.000000 14 C 4.754952 2.547339 1.559959 0.000000 15 C 5.827350 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956862 2.518773 1.506667 2.483360 17 C 7.216307 4.762535 4.810551 3.914175 4.677917 18 C 6.681227 4.355758 4.268525 3.669720 4.344234 19 C 10.415508 8.933347 8.936727 8.922445 9.254764 20 C 7.408751 5.334204 5.287053 4.936519 5.475379 21 C 8.397848 6.367151 6.524103 6.143326 6.765169 22 C 9.284880 7.447038 7.593951 7.342791 7.879504 23 C 9.286152 7.636788 7.628239 7.536888 7.918274 24 C 8.403565 6.804609 6.607682 6.599927 6.859332 25 C 7.419015 5.607473 5.350711 5.237023 5.548693 26 C 3.205147 2.506589 1.523980 2.531172 3.006437 27 C 3.593393 3.568864 2.536984 3.623737 3.675331 28 C 4.221557 4.698876 3.806982 4.768851 4.683667 29 C 4.521237 5.054502 4.348131 5.121316 5.137277 30 C 4.213661 4.367948 3.843129 4.414486 4.679727 31 C 3.557984 3.090513 2.553822 3.112267 3.643424 32 H 3.132516 4.460998 5.181541 6.618921 7.568527 33 H 1.081515 2.856765 3.538052 4.810390 5.840150 34 H 4.350141 2.645670 1.931017 2.509189 3.071329 35 H 4.876531 2.762286 2.165305 1.092975 2.159884 36 H 8.138734 5.719066 5.868499 4.950109 5.679110 37 H 8.633111 6.514385 6.807140 6.304179 7.042467 38 H 10.123736 8.306717 8.554042 8.274216 8.860575 39 H 8.658611 7.269111 6.956848 7.080168 7.201990 40 H 6.865758 5.127060 4.638829 4.612721 4.771548 41 H 3.907254 3.820873 2.739721 3.875048 3.818973 42 H 5.344874 6.099528 5.431068 6.173095 6.106337 43 H 4.866529 5.044451 4.688199 5.085143 5.396919 44 H 2.735785 1.091203 2.188984 2.810383 4.234232 45 H 3.311972 1.091438 2.178578 2.765565 4.189096 46 H 6.001813 4.198309 2.769944 2.164907 1.091999 47 H 6.785693 4.710340 3.502143 2.169614 1.092012 48 H 5.788123 4.239775 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737103 6.608775 5.702087 0.000000 20 C 3.595726 2.535413 1.474240 4.227931 0.000000 21 C 4.715930 3.024244 2.501925 3.721202 1.401056 22 C 5.973089 4.402268 3.774164 2.455044 2.421084 23 C 6.315427 5.195691 4.263942 1.438154 2.789777 24 C 5.539932 4.939386 3.765113 2.454975 2.421166 25 C 4.155725 3.758901 2.487245 3.722103 1.400458 26 C 3.861013 6.236294 5.758703 10.319306 6.777346 27 C 4.886683 7.252461 6.585221 10.595949 7.417493 28 C 6.136732 8.537696 7.935274 11.943189 8.798844 29 C 6.574810 8.974347 8.560524 12.967554 9.573613 30 C 5.854528 8.179441 7.946955 12.750069 9.092419 31 C 4.506641 6.814078 6.585683 11.490376 7.752079 32 H 6.803355 8.041419 7.146031 9.020416 7.254950 33 H 5.688012 7.593406 7.199352 11.312036 8.078408 34 H 2.488814 4.244436 3.228608 7.126988 3.829416 35 H 2.120834 4.259162 4.328747 9.803587 5.703635 36 H 3.488710 1.079882 2.209955 6.601543 2.936632 37 H 4.818115 2.734861 2.724670 4.588557 2.160833 38 H 6.861854 5.068377 4.649395 2.673600 3.405609 39 H 6.185306 5.879634 4.636445 2.673582 3.405819 40 H 3.776332 4.027449 2.685802 4.597540 2.150716 41 H 4.924846 7.180329 6.336997 9.863355 6.983877 42 H 7.639940 10.041089 9.638629 13.992611 10.647016 43 H 6.488366 8.720203 8.631098 13.624529 9.850642 44 H 3.342793 5.069514 4.941371 9.816853 6.063069 45 H 2.571801 3.923418 3.505973 8.053130 4.429660 46 H 2.756897 4.791149 4.174001 8.553695 5.068461 47 H 2.695054 4.494742 4.395789 9.426815 5.581142 48 H 3.437682 5.711752 5.399111 10.229145 6.520896 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038139 9.086494 9.048285 7.955124 6.740198 27 C 8.738860 9.656865 9.422247 8.215551 7.123227 28 C 10.120772 11.042744 10.790443 9.565390 8.493555 29 C 10.854695 11.875745 11.752166 10.585404 9.433428 30 C 10.305459 11.423909 11.461632 10.391019 9.153384 31 C 8.942527 10.082138 10.175550 9.153909 7.886966 32 H 8.055092 8.510751 8.220254 7.432586 6.915526 33 H 9.090161 10.064912 10.129842 9.235432 8.168732 34 H 5.154710 6.041324 5.872641 4.756479 3.573475 35 H 6.798237 8.069771 8.394587 7.545737 6.169677 36 H 2.924843 4.245399 5.261209 5.280059 4.283732 37 H 1.084662 2.135826 3.386934 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145308 1.083807 41 H 8.326480 9.129816 8.761532 7.499764 6.508700 42 H 11.933988 12.945435 12.795728 11.609589 10.477846 43 H 11.013522 12.184029 12.307445 11.285950 10.016294 44 H 7.009675 8.170469 8.489846 7.732985 6.498111 45 H 5.364975 6.456290 6.741774 6.029342 4.846869 46 H 6.425261 7.410918 7.280184 6.125119 4.893734 47 H 6.780499 7.934160 8.075833 7.110675 5.798422 48 H 7.825599 8.926427 8.915796 7.805223 6.523410 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532911 5.462863 6.244153 7.014332 7.069381 33 H 3.045304 3.540281 3.908302 3.884789 3.429500 34 H 3.199721 3.616827 5.002712 5.884062 5.638950 35 H 2.743040 4.022247 4.969783 5.021799 4.066059 36 H 7.287350 8.326453 9.605248 10.008528 9.167151 37 H 8.326553 9.166078 10.530063 11.147907 10.474950 38 H 10.060437 10.675822 12.061941 12.863556 12.365110 39 H 8.191682 8.269868 9.571556 10.685986 10.631892 40 H 5.930702 6.197922 7.548707 8.540506 8.353538 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746695 3.990776 4.917906 4.969568 4.035301 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347404 3.694108 4.800152 5.516449 5.289843 47 H 4.007581 4.730945 5.656623 5.990083 5.435402 48 H 2.667841 3.178188 3.938666 4.280931 3.910834 31 32 33 34 35 31 C 0.000000 32 H 6.375611 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434365 4.967839 4.926389 0.000000 35 H 2.796746 7.125198 4.719850 3.514824 0.000000 36 H 7.805873 8.862622 8.517737 5.285141 5.201969 37 H 9.093436 8.520013 9.255091 5.683738 6.805530 38 H 11.009721 9.279323 10.905143 7.065370 8.938863 39 H 9.467463 7.467974 9.521491 5.037120 8.088468 40 H 7.143419 6.521321 7.581939 2.782741 5.628308 41 H 3.371846 5.124605 4.129586 3.185817 4.516363 42 H 3.388286 7.772630 4.646801 6.937084 6.028547 43 H 2.134558 7.862574 3.941944 6.556738 4.534205 44 H 2.799896 5.165125 2.693930 3.631327 2.579785 45 H 4.099206 4.604740 3.798461 2.526323 3.094656 46 H 4.288404 7.320195 6.177660 2.623567 3.062939 47 H 4.442005 8.546106 6.759291 3.893370 2.514761 48 H 3.111594 7.776555 5.647271 3.725129 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304639 0.000000 38 H 4.709101 2.464153 0.000000 39 H 6.294475 4.960165 4.302348 0.000000 40 H 4.753770 4.298221 4.959741 2.479162 0.000000 41 H 8.257101 8.866370 10.171753 7.449362 5.535876 42 H 11.070741 12.230991 13.937591 11.671157 9.565594 43 H 9.656031 11.097317 13.092018 11.581070 9.260741 44 H 5.955505 7.009158 8.973066 8.261402 6.070443 45 H 4.829109 5.474826 7.277726 6.601084 4.538446 46 H 5.804360 6.860905 8.438121 6.353242 4.009127 47 H 5.388533 6.968796 8.867430 7.527431 5.132976 48 H 6.710720 8.105407 9.918127 8.070706 5.680583 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485118 5.966888 4.506969 0.000000 45 H 4.552392 7.169272 6.066827 1.778052 0.000000 46 H 3.522591 6.479436 6.126641 4.755401 4.377768 47 H 4.895913 6.910543 6.020048 4.915166 4.848638 48 H 3.518298 5.183459 4.621845 4.442192 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358855 0.0722479 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8906279314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000048 0.000008 -0.000013 Rot= 1.000000 -0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3500 3422. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000002867 -0.000001254 2 9 -0.000000958 -0.000001325 -0.000000317 3 9 0.000001088 0.000002852 0.000000839 4 8 0.000000385 0.000000828 0.000000127 5 7 -0.000001725 0.000000803 0.000000769 6 7 -0.000002130 0.000001326 0.000001146 7 7 -0.000002839 0.000002137 0.000001549 8 7 0.000000430 -0.000000865 -0.000000410 9 7 0.000001200 0.000001289 0.000000060 10 6 -0.000002777 0.000002271 0.000001752 11 6 -0.000002557 0.000001161 0.000001280 12 6 -0.000001575 -0.000000406 0.000000368 13 6 -0.000000110 0.000000227 -0.000000105 14 6 0.000000485 -0.000001295 -0.000000620 15 6 0.000001913 -0.000000768 -0.000000814 16 6 0.000000551 -0.000001590 -0.000000783 17 6 0.000000265 -0.000002655 -0.000001153 18 6 0.000000483 -0.000001525 -0.000000629 19 6 0.000001446 0.000000597 0.000000334 20 6 0.000000739 -0.000000909 -0.000000617 21 6 0.000000236 -0.000001429 -0.000000777 22 6 0.000000329 -0.000000880 -0.000000474 23 6 0.000000828 0.000000301 -0.000000355 24 6 0.000001419 0.000000758 -0.000000048 25 6 0.000000967 0.000000307 -0.000000206 26 6 0.000000007 0.000000340 0.000000239 27 6 0.000000541 0.000001480 0.000000422 28 6 0.000000396 0.000001821 0.000000775 29 6 0.000000135 0.000001136 0.000000368 30 6 -0.000000453 0.000000081 0.000000181 31 6 -0.000000545 -0.000000252 0.000000133 32 1 -0.000002782 0.000002950 0.000001955 33 1 -0.000002529 0.000000744 0.000001005 34 1 0.000000501 0.000000580 0.000000128 35 1 0.000000109 -0.000001695 -0.000000751 36 1 0.000000025 -0.000003267 -0.000001373 37 1 -0.000000291 -0.000002285 -0.000000863 38 1 0.000000078 -0.000001318 -0.000000526 39 1 0.000001831 0.000001581 0.000000159 40 1 0.000001528 0.000000586 -0.000000181 41 1 0.000000862 0.000002026 0.000000567 42 1 0.000000088 0.000001479 0.000000587 43 1 -0.000000811 -0.000000476 0.000000013 44 1 -0.000001815 -0.000000866 0.000000089 45 1 -0.000001390 -0.000000527 0.000000192 46 1 0.000002218 -0.000000204 -0.000000714 47 1 0.000002217 -0.000001645 -0.000001298 48 1 0.000001932 -0.000000611 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000073 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= 1.82D-11 DEPred=-5.99D-11 R=-3.04D-01 Trust test=-3.04D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.05509612D-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= 2.12427242D-03 Quartic linear search produced a step of -0.65232. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 -0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.773545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947828 6.665228 2 9 0 -2.011087 10.803290 2.889619 3 9 0 2.350931 9.528692 -0.056993 4 8 0 1.107012 8.410699 4.442769 5 7 0 1.133991 11.171116 5.057327 6 7 0 2.182979 10.901960 5.860208 7 7 0 2.700896 12.556623 4.412189 8 7 0 -0.483139 7.355948 6.490735 9 7 0 3.712767 4.224492 12.038974 10 6 0 3.095340 11.756926 5.438429 11 6 0 1.461347 12.153701 4.199009 12 6 0 -0.086784 10.393091 5.138054 13 6 0 -0.044956 9.172879 4.182937 14 6 0 -1.330286 8.308138 4.366298 15 6 0 -1.303734 7.079558 3.447136 16 6 0 -1.463342 7.861018 5.798928 17 6 0 -2.194667 7.256143 8.036028 18 6 0 -0.876020 7.013159 7.769757 19 6 0 2.938090 4.697841 11.320204 20 6 0 0.107445 6.424296 8.696806 21 6 0 -0.143009 6.371722 10.074292 22 6 0 0.779595 5.803419 10.938319 23 6 0 1.975746 5.285401 10.427481 24 6 0 2.242373 5.339986 9.055136 25 6 0 1.310128 5.907380 8.199177 26 6 0 0.061340 9.664370 2.744310 27 6 0 1.175568 9.352829 1.966131 28 6 0 1.266261 9.841970 0.672078 29 6 0 0.287213 10.640525 0.103486 30 6 0 -0.829295 10.957357 0.870824 31 6 0 -0.919827 10.467440 2.162859 32 1 0 4.075948 11.809867 5.889659 33 1 0 0.773223 12.537880 3.458357 34 1 0 0.973107 7.974690 5.303973 35 1 0 -2.195473 8.928503 4.118929 36 1 0 -2.751166 7.051736 8.938619 37 1 0 -1.057099 6.792211 10.479410 38 1 0 0.584374 5.765855 12.003945 39 1 0 3.171330 4.937232 8.667595 40 1 0 1.505750 5.947132 7.133911 41 1 0 1.965749 8.735907 2.374017 42 1 0 0.400656 11.002003 -0.911396 43 1 0 -1.628460 11.578208 0.483462 44 1 0 -0.935170 11.038183 4.903916 45 1 0 -0.171153 10.053138 6.171762 46 1 0 -0.415889 6.478989 3.655723 47 1 0 -2.191675 6.465495 3.611381 48 1 0 -1.283270 7.386186 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828567 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455312 3.837418 5.507701 2.828129 0.000000 6 N 5.988009 5.140460 6.076787 3.061571 1.348124 7 N 7.641802 5.253112 5.409661 4.441857 2.188842 8 N 2.555499 5.214099 7.458251 2.799151 4.384663 9 N 9.343795 12.639375 13.277859 9.056303 10.180818 10 C 7.260716 5.786316 5.976523 4.017714 2.082138 11 C 6.583815 3.949166 5.078935 3.767630 1.345119 12 C 4.072383 2.987753 5.803288 2.416289 1.449873 13 C 4.022141 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978231 5.882738 2.440653 3.840159 15 C 3.723337 3.831103 5.624389 2.928296 5.027530 16 C 1.734084 4.173855 7.184818 2.957708 4.272336 17 C 1.716941 6.253117 9.556355 5.014538 5.939666 18 C 2.539520 6.282453 8.831711 4.117570 5.355933 19 C 8.188670 11.525868 12.374267 8.027283 9.185950 20 C 3.984497 7.575434 9.555077 4.800184 6.068929 21 C 4.696626 8.645695 10.900877 6.118336 7.059380 22 C 6.071652 9.877661 11.715102 7.006945 7.970183 23 C 6.755329 10.156835 11.316822 6.807272 8.011787 24 C 6.293538 9.271096 10.029353 5.656169 7.156330 25 C 4.977572 7.949327 9.075324 4.518679 6.132630 26 C 5.240885 2.369221 3.620487 2.355820 2.961573 27 C 6.417433 3.620973 2.346366 2.650668 3.586557 28 C 7.575780 4.072179 1.343947 4.036336 4.584162 29 C 7.801993 3.615414 2.349650 4.947077 5.053623 30 C 6.869146 2.344334 3.607736 4.795158 4.628930 31 C 5.549271 1.353449 4.062862 3.679165 3.618187 32 H 8.066222 6.860426 6.598644 4.739453 3.123442 33 H 6.731427 3.329362 4.888973 4.256067 2.134222 34 H 4.164953 4.768175 5.749197 0.974528 3.209961 35 H 2.834518 2.249450 6.202284 3.358482 4.122528 36 H 2.452788 7.156275 10.634272 6.078239 6.864996 37 H 4.417688 8.637348 11.406961 6.613918 7.305796 38 H 6.771035 10.732339 12.757190 8.027436 8.818980 39 H 7.120633 9.728982 9.893078 5.845985 7.486394 40 H 4.918572 7.346049 8.077809 3.670205 5.633863 41 H 6.582425 4.511668 2.585862 2.263387 3.717824 42 H 8.834452 4.505964 2.589252 5.990065 6.015982 43 H 7.292115 2.556657 4.508675 5.761253 5.358834 44 H 4.094471 2.295684 6.139026 3.359589 2.079094 45 H 3.531340 3.836737 6.740425 2.705685 2.048228 46 H 4.207431 4.672382 5.544389 2.582668 5.136407 47 H 3.481129 4.401138 6.593588 3.918720 5.940848 48 H 4.619310 3.528039 4.881543 3.307600 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481066 6.442473 0.000000 9 N 9.225290 11.340906 7.628539 0.000000 10 C 1.319571 1.359510 5.769010 10.034240 0.000000 11 C 2.201634 1.320710 5.661402 11.375689 2.088905 12 C 2.435627 3.602626 3.348295 10.005543 3.475080 13 C 3.281257 4.363713 2.969709 10.016203 4.256174 14 C 4.615485 5.856805 2.477409 10.048806 5.712247 15 C 5.708838 6.853221 3.164374 10.350670 6.722713 16 C 4.748340 6.427490 1.301726 8.885641 6.007465 17 C 6.098357 8.074270 2.308077 7.753210 7.415439 18 C 5.303453 7.402539 1.381215 6.860018 6.611362 19 C 8.298966 10.466011 6.487998 1.157935 9.189706 20 C 5.692416 7.917662 2.466479 5.385867 6.926867 21 C 6.609975 8.854389 3.731792 4.830898 7.808876 22 C 7.331562 9.585799 4.877073 3.508269 8.429455 23 C 7.242144 9.464684 5.082445 2.596090 8.247713 24 C 6.414565 8.593431 4.250726 3.508515 7.415204 25 C 5.583768 7.777399 2.869308 4.832063 6.710134 26 C 3.967594 4.256079 4.434070 11.371718 4.565328 27 C 4.310280 4.309771 5.216405 11.584445 4.639187 28 C 5.374072 4.839004 6.564867 12.913086 5.452585 29 C 6.066476 5.297379 7.223492 13.976973 6.131357 30 C 5.828449 5.249873 6.683814 13.809032 6.074955 31 C 4.846298 4.746980 5.348139 12.568730 5.339822 32 H 2.099642 2.152052 6.401872 9.771586 1.080743 33 H 3.229944 2.150831 6.134019 12.303671 3.150048 34 H 3.215913 4.977413 1.977852 8.181074 4.339039 35 H 5.108564 6.101122 3.321217 10.943589 6.142781 36 H 6.974713 8.973146 3.350915 7.706357 8.280808 37 H 6.980341 9.173993 4.068999 5.637113 8.203818 38 H 8.165819 10.403315 5.836392 3.487674 9.236010 39 H 6.666051 8.739846 4.893266 3.488172 7.545961 40 H 5.160550 7.247174 2.520738 5.647836 6.257409 41 H 4.110049 4.392318 4.984848 10.808160 4.448949 42 H 7.002950 6.004042 8.298576 14.987222 6.939129 43 H 6.625238 5.927522 7.431458 14.701554 6.848206 44 H 3.264338 3.970949 4.034994 10.905904 4.128838 45 H 2.521805 4.196690 2.733846 9.136855 3.756414 46 H 5.583596 6.871990 2.968311 9.612879 6.585089 47 H 6.623975 7.853687 3.464488 10.531328 7.699992 48 H 6.029574 6.830819 4.169379 11.308692 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339836 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956866 2.518774 1.506667 2.483360 17 C 7.216316 4.762548 4.810555 3.914175 4.677913 18 C 6.681219 4.355765 4.268528 3.669722 4.344237 19 C 10.415471 8.933348 8.936727 8.922448 9.254774 20 C 7.408732 5.334208 5.287054 4.936520 5.475384 21 C 8.397868 6.367182 6.524121 6.143332 6.765169 22 C 9.284889 7.447064 7.593966 7.342797 7.879505 23 C 9.286119 7.636790 7.628239 7.536890 7.918283 24 C 8.403492 6.804585 6.607667 6.599925 6.859348 25 C 7.418944 5.607444 5.350692 5.237020 5.548708 26 C 3.205142 2.506589 1.523979 2.531173 3.006434 27 C 3.593369 3.568862 2.536984 3.623739 3.675333 28 C 4.221541 4.698874 3.806982 4.768853 4.683668 29 C 4.521239 5.054501 4.348131 5.121318 5.137275 30 C 4.213679 4.367948 3.843129 4.414487 4.679722 31 C 3.558001 3.090514 2.553822 3.112267 3.643418 32 H 3.132516 4.460998 5.181549 6.618920 7.568535 33 H 1.081515 2.856767 3.538031 4.810387 5.840133 34 H 4.350109 2.645668 1.931017 2.509190 3.071336 35 H 4.876540 2.762283 2.165304 1.092975 2.159884 36 H 8.138748 5.719080 5.868504 4.950108 5.679104 37 H 8.633167 6.514440 6.807171 6.304189 7.042462 38 H 10.123768 8.306757 8.554065 8.274224 8.860573 39 H 8.658506 7.269069 6.956821 7.080163 7.202011 40 H 6.865648 5.127003 4.638790 4.612714 4.771572 41 H 3.907216 3.820871 2.739721 3.875050 3.818979 42 H 5.344878 6.099527 5.431068 6.173097 6.106335 43 H 4.866558 5.044452 4.688199 5.085143 5.396912 44 H 2.735794 1.091203 2.188984 2.810391 4.234236 45 H 3.311974 1.091438 2.178579 2.765559 4.189093 46 H 6.001794 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788116 4.239774 2.812163 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715933 3.024240 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861014 6.236298 5.758705 10.319305 6.777346 27 C 4.886683 7.252463 6.585221 10.595946 7.417491 28 C 6.136733 8.537698 7.935275 11.943185 8.798842 29 C 6.574812 8.974352 8.560525 12.967552 9.573612 30 C 5.854531 8.179448 7.946958 12.750069 9.092421 31 C 4.506643 6.814085 6.585687 11.490377 7.752081 32 H 6.803336 8.041388 7.145989 9.020336 7.254893 33 H 5.688016 7.593430 7.199355 11.312007 8.078398 34 H 2.488812 4.244435 3.228607 7.126987 3.829414 35 H 2.120834 4.259161 4.328746 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601546 2.936633 37 H 4.818122 2.734851 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027457 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863350 6.983874 42 H 7.639942 10.041094 9.638630 13.992608 10.647015 43 H 6.488369 8.720211 8.631102 13.624529 9.850645 44 H 3.342811 5.069544 4.941392 9.816864 6.063086 45 H 2.571798 3.923427 3.505980 8.053139 4.429668 46 H 2.756898 4.791147 4.174006 8.553708 5.068470 47 H 2.695053 4.494734 4.395790 9.426826 5.581147 48 H 3.437681 5.711748 5.399114 10.229156 6.520901 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038155 9.086508 9.048284 7.955107 6.740179 27 C 8.738873 9.656876 9.422244 8.215532 7.123207 28 C 10.120785 11.042755 10.790439 9.565371 8.493535 29 C 10.854710 11.875758 11.752164 10.585386 9.433409 30 C 10.305477 11.423924 11.461632 10.391004 9.153368 31 C 8.942546 10.082153 10.175551 9.153894 7.886949 32 H 8.055071 8.510719 8.220179 7.432470 6.915416 33 H 9.090191 10.064931 10.129817 9.235368 8.168670 34 H 5.154723 6.041335 5.872640 4.756462 3.573452 35 H 6.798242 8.069775 8.394587 7.545732 6.169671 36 H 2.924835 4.245394 5.261211 5.280067 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326491 9.129825 8.761527 7.499743 6.508677 42 H 11.934003 12.945448 12.795725 11.609571 10.477827 43 H 11.013541 12.184045 12.307446 11.285936 10.016278 44 H 7.009719 8.170507 8.489858 7.732972 6.498095 45 H 5.365012 6.456322 6.741782 6.029325 4.846845 46 H 6.425262 7.410922 7.280197 6.125140 4.893755 47 H 6.780490 7.934155 8.075843 7.110698 5.798447 48 H 7.825600 8.926431 8.915805 7.805238 6.523424 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532943 5.462903 6.244206 7.014390 7.069433 33 H 3.045274 3.540222 3.908244 3.884755 3.429496 34 H 3.199720 3.616827 5.002711 5.884062 5.638949 35 H 2.743043 4.022252 4.969789 5.021805 4.066064 36 H 7.287354 8.326455 9.605251 10.008533 9.167158 37 H 8.326583 9.166104 10.530090 11.147936 10.474982 38 H 10.060459 10.675842 12.061961 12.863578 12.365134 39 H 8.191654 8.269835 9.571522 10.685955 10.631864 40 H 5.930665 6.197882 7.548670 8.540471 8.353505 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347399 3.694105 4.800147 5.516441 5.289834 47 H 4.007580 4.730948 5.656625 5.990082 5.435398 48 H 2.667839 3.178193 3.938669 4.280928 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375651 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434365 4.967820 4.926353 0.000000 35 H 2.796749 7.125200 4.719864 3.514823 0.000000 36 H 7.805880 8.862588 8.517768 5.285141 5.201968 37 H 9.093468 8.520027 9.255159 5.683761 6.805539 38 H 11.009746 9.279314 10.905185 7.065388 8.938869 39 H 9.467437 7.467823 9.521394 5.037092 8.088460 40 H 7.143386 6.521177 7.581837 2.782693 5.628299 41 H 3.371846 5.124637 4.129517 3.185817 4.516368 42 H 3.388286 7.772694 4.646769 6.937084 6.028553 43 H 2.134559 7.862627 3.941960 6.556738 4.534210 44 H 2.799889 5.165122 2.693945 3.631329 2.579791 45 H 4.099203 4.604731 3.798468 2.526328 3.094641 46 H 4.288396 7.320201 6.177630 2.623578 3.062939 47 H 4.442001 8.546108 6.759282 3.893377 2.514761 48 H 3.111585 7.776576 5.647250 3.725138 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709092 2.464152 0.000000 39 H 6.294486 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866394 10.171771 7.449327 5.535834 42 H 11.070745 12.231020 13.937613 11.671125 9.565560 43 H 9.656040 11.097351 13.092044 11.581044 9.260711 44 H 5.955538 7.009228 8.973119 8.261369 6.070401 45 H 4.829118 5.474886 7.277773 6.601051 4.538394 46 H 5.804356 6.860900 8.438122 6.353268 4.009160 47 H 5.388523 6.968775 8.867417 7.527465 5.133018 48 H 6.710714 8.105405 9.918128 8.070724 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966875 4.506961 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522592 6.479428 6.126631 4.755406 4.377772 47 H 4.895919 6.910543 6.020043 4.915173 4.848633 48 H 3.518308 5.183456 4.621833 4.442189 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722481 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908120085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000016 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000002857 -0.000001218 2 9 -0.000000983 -0.000001323 -0.000000288 3 9 0.000001040 0.000002856 0.000000873 4 8 0.000000471 0.000000826 0.000000214 5 7 -0.000002059 0.000000774 0.000000805 6 7 -0.000001929 0.000001259 0.000001115 7 7 -0.000002936 0.000002104 0.000001771 8 7 0.000000566 -0.000000870 -0.000000515 9 7 0.000001206 0.000001253 0.000000086 10 6 -0.000002615 0.000002335 0.000001546 11 6 -0.000002483 0.000001260 0.000001245 12 6 -0.000001438 -0.000000339 0.000000276 13 6 -0.000000149 0.000000010 0.000000053 14 6 0.000000562 -0.000001096 -0.000000605 15 6 0.000001832 -0.000000848 -0.000000829 16 6 0.000000369 -0.000001543 -0.000000751 17 6 0.000000136 -0.000002651 -0.000001140 18 6 0.000000470 -0.000001502 -0.000000695 19 6 0.000001408 0.000000666 0.000000246 20 6 0.000000648 -0.000000924 -0.000000521 21 6 0.000000249 -0.000001334 -0.000000692 22 6 0.000000233 -0.000000800 -0.000000449 23 6 0.000000871 0.000000247 -0.000000258 24 6 0.000001362 0.000000751 -0.000000238 25 6 0.000001139 0.000000129 -0.000000261 26 6 0.000000039 0.000000410 0.000000161 27 6 0.000000514 0.000001442 0.000000457 28 6 0.000000459 0.000001835 0.000000652 29 6 0.000000100 0.000001160 0.000000419 30 6 -0.000000441 0.000000071 0.000000177 31 6 -0.000000512 -0.000000249 0.000000027 32 1 -0.000002806 0.000002911 0.000001971 33 1 -0.000002567 0.000000815 0.000001054 34 1 0.000000477 0.000000555 0.000000097 35 1 0.000000099 -0.000001750 -0.000000774 36 1 0.000000040 -0.000003283 -0.000001367 37 1 -0.000000239 -0.000002238 -0.000000839 38 1 0.000000075 -0.000001273 -0.000000505 39 1 0.000001852 0.000001534 0.000000145 40 1 0.000001529 0.000000557 -0.000000176 41 1 0.000000846 0.000002019 0.000000590 42 1 0.000000104 0.000001473 0.000000582 43 1 -0.000000828 -0.000000473 0.000000031 44 1 -0.000001873 -0.000000939 0.000000130 45 1 -0.000001423 -0.000000497 0.000000204 46 1 0.000002247 -0.000000201 -0.000000708 47 1 0.000002270 -0.000001629 -0.000001307 48 1 0.000001942 -0.000000632 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000048 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= -6.41D-11 DEPred=-2.77D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.69024752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427235D-03 Quartic linear search produced a step of -0.11648. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 -0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 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-0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.162655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963010 7.947852 6.665237 2 9 0 -2.011089 10.803282 2.889613 3 9 0 2.350938 9.528692 -0.056990 4 8 0 1.107019 8.410707 4.442773 5 7 0 1.133984 11.171130 5.057320 6 7 0 2.182979 10.901980 5.860194 7 7 0 2.700874 12.556652 4.412177 8 7 0 -0.483136 7.355947 6.490738 9 7 0 3.712750 4.224446 12.038970 10 6 0 3.095330 11.756955 5.438411 11 6 0 1.461327 12.153720 4.199003 12 6 0 -0.086785 10.393096 5.138053 13 6 0 -0.044951 9.172882 4.182939 14 6 0 -1.330279 8.308137 4.366301 15 6 0 -1.303722 7.079554 3.447144 16 6 0 -1.463336 7.861023 5.798932 17 6 0 -2.194659 7.256165 8.036037 18 6 0 -0.876015 7.013166 7.769762 19 6 0 2.938077 4.697806 11.320202 20 6 0 0.107447 6.424295 8.696810 21 6 0 -0.143005 6.371723 10.074296 22 6 0 0.779594 5.803409 10.938321 23 6 0 1.975738 5.285379 10.427481 24 6 0 2.242364 5.339962 9.055135 25 6 0 1.310124 5.907367 8.199178 26 6 0 0.061344 9.664370 2.744309 27 6 0 1.175574 9.352830 1.966134 28 6 0 1.266266 9.841967 0.672078 29 6 0 0.287215 10.640516 0.103483 30 6 0 -0.829295 10.957346 0.870819 31 6 0 -0.919827 10.467433 2.162855 32 1 0 4.075941 11.809903 5.889636 33 1 0 0.773196 12.537896 3.458355 34 1 0 0.973113 7.974697 5.303976 35 1 0 -2.195468 8.928499 4.118928 36 1 0 -2.751157 7.051766 8.938631 37 1 0 -1.057090 6.792220 10.479416 38 1 0 0.584374 5.765846 12.003948 39 1 0 3.171316 4.937198 8.667593 40 1 0 1.505744 5.947117 7.133913 41 1 0 1.965758 8.735914 2.374023 42 1 0 0.400657 11.001991 -0.911401 43 1 0 -1.628463 11.578191 0.483453 44 1 0 -0.935176 11.038182 4.903916 45 1 0 -0.171148 10.053145 6.171762 46 1 0 -0.415876 6.478988 3.655736 47 1 0 -2.191662 6.465490 3.611390 48 1 0 -1.283256 7.386177 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828558 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660334 4.226029 4.800531 0.000000 5 N 5.455298 3.837415 5.507699 2.828132 0.000000 6 N 5.988003 5.140457 6.076775 3.061571 1.348124 7 N 7.641787 5.253104 5.409663 4.441866 2.188842 8 N 2.555499 5.214102 7.458253 2.799155 4.384676 9 N 9.343795 12.639388 13.277869 9.056313 10.180858 10 C 7.260707 5.786310 5.976514 4.017718 2.082138 11 C 6.583798 3.949159 5.078942 3.767639 1.345119 12 C 4.072369 2.987755 5.803288 2.416288 1.449873 13 C 4.022135 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882738 2.440653 3.840159 15 C 3.723345 3.831103 5.624391 2.928296 5.027531 16 C 1.734083 4.173854 7.184819 2.957709 4.272337 17 C 1.716941 6.253113 9.556355 5.014538 5.939661 18 C 2.539520 6.282454 8.831712 4.117572 5.355941 19 C 8.188670 11.525880 12.374275 8.027292 9.185987 20 C 3.984497 7.575438 9.555080 4.800188 6.068946 21 C 4.696626 8.645700 10.900879 6.118339 7.059395 22 C 6.071652 9.877669 11.715106 7.006950 7.970206 23 C 6.755329 10.156845 11.316829 6.807281 8.011819 24 C 6.293538 9.271105 10.029361 5.656179 7.156364 25 C 4.977572 7.949334 9.075329 4.518687 6.132658 26 C 5.240881 2.369222 3.620487 2.355820 2.961571 27 C 6.417431 3.620973 2.346366 2.650668 3.586555 28 C 7.575778 4.072179 1.343947 4.036336 4.584159 29 C 7.801989 3.615414 2.349650 4.947077 5.053620 30 C 6.869140 2.344334 3.607736 4.795158 4.628927 31 C 5.549264 1.353449 4.062862 3.679165 3.618184 32 H 8.066216 6.860420 6.598630 4.739456 3.123442 33 H 6.731406 3.329353 4.888991 4.256079 2.134223 34 H 4.164951 4.768176 5.749197 0.974528 3.209969 35 H 2.834516 2.249449 6.202284 3.358482 4.122526 36 H 2.452788 7.156270 10.634272 6.078239 6.864988 37 H 4.417688 8.637351 11.406962 6.613919 7.305805 38 H 6.771035 10.732348 12.757193 8.027441 8.819002 39 H 7.120633 9.728993 9.893088 5.845997 7.486434 40 H 4.918572 7.346055 8.077816 3.670216 5.633893 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834448 4.505964 2.589252 5.990066 6.015980 43 H 7.292108 2.556656 4.508675 5.761253 5.358831 44 H 4.094448 2.295688 6.139030 3.359589 2.079094 45 H 3.531327 3.836742 6.740424 2.705682 2.048228 46 H 4.207440 4.672383 5.544393 2.582668 5.136409 47 H 3.481143 4.401137 6.593590 3.918720 5.940849 48 H 4.619317 3.528041 4.881543 3.307599 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481083 6.442490 0.000000 9 N 9.225341 11.340967 7.628540 0.000000 10 C 1.319571 1.359510 5.769028 10.034305 0.000000 11 C 2.201634 1.320710 5.661414 11.375736 2.088905 12 C 2.435627 3.602626 3.348302 10.005566 3.475080 13 C 3.281256 4.363715 2.969713 10.016215 4.256174 14 C 4.615487 5.856806 2.477408 10.048806 5.712248 15 C 5.708838 6.853224 3.164367 10.350657 6.722714 16 C 4.748345 6.427493 1.301726 8.885641 6.007470 17 C 6.098359 8.074267 2.308077 7.753210 7.415441 18 C 5.303468 7.402551 1.381215 6.860018 6.611378 19 C 8.299014 10.466066 6.487999 1.157935 9.189765 20 C 5.692441 7.917686 2.466479 5.385868 6.926895 21 C 6.610000 8.854412 3.731792 4.830899 7.808904 22 C 7.331595 9.585832 4.877074 3.508269 8.429493 23 C 7.242187 9.464731 5.082446 2.596090 8.247764 24 C 6.414610 8.593481 4.250726 3.508515 7.415258 25 C 5.583805 7.777439 2.869308 4.832063 6.710177 26 C 3.967587 4.256078 4.434073 11.371730 4.565323 27 C 4.310271 4.309773 5.216408 11.584456 4.639180 28 C 5.374061 4.839003 6.564869 12.913096 5.452576 29 C 6.066466 5.297375 7.223494 13.976984 6.131347 30 C 5.828441 5.249866 6.683816 13.809044 6.074945 31 C 4.846292 4.746974 5.348142 12.568742 5.339815 32 H 2.099642 2.152052 6.401893 9.771662 1.080743 33 H 3.229944 2.150831 6.134029 12.303714 3.150047 34 H 3.215919 4.977427 1.977856 8.181084 4.339050 35 H 5.108565 6.101119 3.321217 10.943592 6.142780 36 H 6.974714 8.973139 3.350915 7.706356 8.280807 37 H 6.980357 9.174005 4.069000 5.637113 8.203836 38 H 8.165851 10.403346 5.836393 3.487675 9.236047 39 H 6.666102 8.739906 4.893267 3.488173 7.546024 40 H 5.160588 7.247216 2.520737 5.647836 6.257454 41 H 4.110039 4.392324 4.984850 10.808169 4.448944 42 H 7.002941 6.004036 8.298578 14.987234 6.939118 43 H 6.625232 5.927513 7.431460 14.701567 6.848196 44 H 3.264339 3.970947 4.034997 10.905925 4.128838 45 H 2.521807 4.196689 2.733855 9.136877 3.756415 46 H 5.583596 6.871997 2.968302 9.612862 6.585093 47 H 6.623976 7.853689 3.464480 10.531308 7.699994 48 H 6.029571 6.830820 4.169374 11.308679 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534591 0.000000 16 C 5.435133 2.956865 2.518774 1.506667 2.483360 17 C 7.216309 4.762540 4.810553 3.914175 4.677916 18 C 6.681226 4.355767 4.268529 3.669721 4.344234 19 C 10.415513 8.933369 8.936738 8.922448 9.254762 20 C 7.408750 5.334216 5.287059 4.936520 5.475377 21 C 8.397884 6.367190 6.524125 6.143332 6.765163 22 C 9.284914 7.447077 7.593972 7.342797 7.879497 23 C 9.286155 7.636807 7.628248 7.536890 7.918271 24 C 8.403531 6.804604 6.607676 6.599925 6.859335 25 C 7.418975 5.607460 5.350700 5.237019 5.548697 26 C 3.205144 2.506590 1.523980 2.531173 3.006436 27 C 3.593375 3.568862 2.536984 3.623739 3.675335 28 C 4.221545 4.698874 3.806982 4.768853 4.683669 29 C 4.521240 5.054502 4.348131 5.121318 5.137276 30 C 4.213676 4.367950 3.843130 4.414486 4.679722 31 C 3.557998 3.090515 2.553822 3.112267 3.643418 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538037 4.810387 5.840137 34 H 4.350121 2.645669 1.931017 2.509189 3.071332 35 H 4.876537 2.762282 2.165304 1.092975 2.159884 36 H 8.138737 5.719071 5.868500 4.950108 5.679108 37 H 8.633174 6.514443 6.807173 6.304190 7.042459 38 H 10.123791 8.306769 8.554071 8.274224 8.860566 39 H 8.658553 7.269092 6.956832 7.080162 7.201996 40 H 6.865682 5.127020 4.638799 4.612712 4.771559 41 H 3.907224 3.820870 2.739721 3.875051 3.818981 42 H 5.344879 6.099528 5.431069 6.173097 6.106336 43 H 4.866553 5.044454 4.688199 5.085143 5.396912 44 H 2.735791 1.091203 2.188984 2.810387 4.234234 45 H 3.311973 1.091438 2.178579 2.765560 4.189093 46 H 6.001801 4.198310 2.769945 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788118 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236296 5.758707 10.319316 6.777350 27 C 4.886684 7.252462 6.585222 10.595955 7.417495 28 C 6.136734 8.537697 7.935276 11.943194 8.798845 29 C 6.574812 8.974350 8.560527 12.967562 9.573616 30 C 5.854530 8.179445 7.946959 12.750080 9.092424 31 C 4.506643 6.814082 6.585688 11.490388 7.752085 32 H 6.803343 8.041393 7.146008 9.020405 7.254926 33 H 5.688015 7.593419 7.199359 11.312044 8.078413 34 H 2.488812 4.244435 3.228609 7.126996 3.829419 35 H 2.120834 4.259160 4.328747 9.803591 5.703636 36 H 3.488709 1.079882 2.209956 6.601545 2.936633 37 H 4.818122 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776327 4.027458 2.685803 4.597540 2.150716 41 H 4.924847 7.180330 6.336998 9.863358 6.983877 42 H 7.639942 10.041092 9.638631 13.992618 10.647018 43 H 6.488368 8.720207 8.631103 13.624540 9.850648 44 H 3.342804 5.069530 4.941389 9.816882 6.063090 45 H 2.571799 3.923419 3.505983 8.053159 4.429677 46 H 2.756897 4.791149 4.174001 8.553692 5.068460 47 H 2.695054 4.494739 4.395787 9.426808 5.581138 48 H 3.437682 5.711750 5.399111 10.229144 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038159 9.086514 9.048292 7.955116 6.740186 27 C 8.738876 9.656880 9.422251 8.215540 7.123213 28 C 10.120788 11.042760 10.790446 9.565378 8.493541 29 C 10.854714 11.875764 11.752172 10.585394 9.433415 30 C 10.305481 11.423931 11.461641 10.391012 9.153373 31 C 8.942550 10.082160 10.175560 9.153903 7.886956 32 H 8.055104 8.510764 8.220238 7.432532 6.915465 33 H 9.090203 10.064951 10.129848 9.235402 8.168696 34 H 5.154726 6.041339 5.872648 4.756472 3.573461 35 H 6.798244 8.069777 8.394589 7.545733 6.169672 36 H 2.924833 4.245392 5.261211 5.280067 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129829 8.761534 7.499751 6.508684 42 H 11.934006 12.945453 12.795733 11.609578 10.477832 43 H 11.013545 12.184051 12.307455 11.285944 10.016284 44 H 7.009722 8.170516 8.489872 7.732987 6.498106 45 H 5.365020 6.456335 6.741800 6.029343 4.846860 46 H 6.425253 7.410911 7.280182 6.125123 4.893740 47 H 6.780483 7.934144 8.075827 7.110680 5.798431 48 H 7.825595 8.926423 8.915794 7.805225 6.523413 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532936 5.462893 6.244193 7.014377 7.069422 33 H 3.045282 3.540237 3.908259 3.884765 3.429499 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022251 4.969789 5.021804 4.066062 36 H 7.287351 8.326454 9.605249 10.008531 9.167154 37 H 8.326585 9.166106 10.530091 11.147938 10.474985 38 H 10.060465 10.675846 12.061966 12.863584 12.365140 39 H 8.191664 8.269846 9.571532 10.685965 10.631874 40 H 5.930672 6.197890 7.548676 8.540477 8.353511 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746691 3.990769 4.917898 4.969561 4.035297 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347402 3.694109 4.800151 5.516444 5.289836 47 H 4.007580 4.730950 5.656626 5.990082 5.435397 48 H 2.667840 3.178194 3.938670 4.280929 3.910827 31 32 33 34 35 31 C 0.000000 32 H 6.375642 0.000000 33 H 2.971777 4.165240 0.000000 34 H 4.434365 4.967831 4.926364 0.000000 35 H 2.796748 7.125199 4.719858 3.514823 0.000000 36 H 7.805876 8.862591 8.517753 5.285140 5.201967 37 H 9.093471 8.520049 9.255162 5.683762 6.805542 38 H 11.009752 9.279358 10.905204 7.065392 8.938872 39 H 9.467447 7.467896 9.521436 5.037104 8.088461 40 H 7.143393 6.521227 7.581867 2.782704 5.628298 41 H 3.371846 5.124629 4.129534 3.185816 4.516368 42 H 3.388286 7.772679 4.646780 6.937084 6.028552 43 H 2.134558 7.862616 3.941959 6.556738 4.534208 44 H 2.799893 5.165123 2.693942 3.631329 2.579787 45 H 4.099205 4.604733 3.798466 2.526327 3.094644 46 H 4.288398 7.320204 6.177638 2.623573 3.062939 47 H 4.442001 8.546111 6.759284 3.893374 2.514761 48 H 3.111586 7.776573 5.647255 3.725134 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304614 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294486 4.960164 4.302348 0.000000 40 H 4.753784 4.298222 4.959741 2.479162 0.000000 41 H 8.257102 8.866395 10.171774 7.449338 5.535842 42 H 11.070743 12.231022 13.937618 11.671135 9.565565 43 H 9.656035 11.097354 13.092051 11.581054 9.260716 44 H 5.955521 7.009226 8.973127 8.261389 6.070413 45 H 4.829109 5.474889 7.277784 6.601072 4.538410 46 H 5.804360 6.860895 8.438111 6.353249 4.009142 47 H 5.388530 6.968772 8.867407 7.527443 5.133000 48 H 6.710719 8.105403 9.918121 8.070709 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485110 5.966881 4.506966 0.000000 45 H 4.552393 7.169272 6.066826 1.778052 0.000000 46 H 3.522596 6.479431 6.126632 4.755405 4.377771 47 H 4.895921 6.910542 6.020041 4.915170 4.848634 48 H 3.518309 5.183456 4.621834 4.442190 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358855 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901200187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000019 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2592 2474. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000002953 -0.000001223 2 9 -0.000000966 -0.000001309 -0.000000234 3 9 0.000001017 0.000002843 0.000000889 4 8 0.000000334 0.000000820 0.000000247 5 7 -0.000001899 0.000000742 0.000000799 6 7 -0.000002187 0.000001540 0.000001127 7 7 -0.000002808 0.000002156 0.000001526 8 7 0.000000635 -0.000000793 -0.000000466 9 7 0.000001363 0.000001305 0.000000211 10 6 -0.000002579 0.000002070 0.000001743 11 6 -0.000002642 0.000001192 0.000001254 12 6 -0.000001407 -0.000000222 0.000000319 13 6 -0.000000025 -0.000000008 0.000000004 14 6 0.000000450 -0.000001091 -0.000000674 15 6 0.000001937 -0.000000878 -0.000000867 16 6 0.000000529 -0.000001478 -0.000000730 17 6 0.000000178 -0.000002738 -0.000001182 18 6 0.000000490 -0.000001454 -0.000000769 19 6 0.000000986 0.000000805 -0.000000142 20 6 0.000000595 -0.000000968 -0.000000586 21 6 0.000000242 -0.000001399 -0.000000639 22 6 0.000000477 -0.000000965 -0.000000461 23 6 0.000000982 0.000000235 -0.000000166 24 6 0.000001443 0.000000749 0.000000051 25 6 0.000001098 0.000000137 -0.000000246 26 6 -0.000000006 0.000000393 0.000000256 27 6 0.000000422 0.000001459 0.000000457 28 6 0.000000537 0.000001812 0.000000602 29 6 0.000000054 0.000001159 0.000000505 30 6 -0.000000452 0.000000116 0.000000125 31 6 -0.000000429 -0.000000307 0.000000071 32 1 -0.000002765 0.000002933 0.000001986 33 1 -0.000002575 0.000000768 0.000001043 34 1 0.000000502 0.000000529 0.000000080 35 1 0.000000083 -0.000001761 -0.000000782 36 1 0.000000011 -0.000003284 -0.000001360 37 1 -0.000000289 -0.000002271 -0.000000855 38 1 0.000000051 -0.000001273 -0.000000572 39 1 0.000001820 0.000001629 0.000000149 40 1 0.000001528 0.000000606 -0.000000190 41 1 0.000000855 0.000001980 0.000000569 42 1 0.000000113 0.000001495 0.000000570 43 1 -0.000000792 -0.000000448 0.000000034 44 1 -0.000001839 -0.000000925 0.000000116 45 1 -0.000001459 -0.000000529 0.000000168 46 1 0.000002219 -0.000000203 -0.000000707 47 1 0.000002246 -0.000001625 -0.000001285 48 1 0.000001920 -0.000000592 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000091 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 3.73D-11 DEPred=-1.16D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.66818219D-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= 2.12427236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93278 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A62 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.972021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947768 6.665207 2 9 0 -2.011085 10.803312 2.889633 3 9 0 2.350906 9.528682 -0.057005 4 8 0 1.106998 8.410683 4.442757 5 7 0 1.134015 11.171086 5.057337 6 7 0 2.182986 10.901919 5.860236 7 7 0 2.700957 12.556557 4.412208 8 7 0 -0.483145 7.355960 6.490734 9 7 0 3.712802 4.224587 12.038989 10 6 0 3.095369 11.756863 5.438462 11 6 0 1.461403 12.153656 4.199014 12 6 0 -0.086775 10.393085 5.138056 13 6 0 -0.044964 9.172876 4.182934 14 6 0 -1.330301 8.308146 4.366296 15 6 0 -1.303767 7.079574 3.447123 16 6 0 -1.463354 7.861013 5.798922 17 6 0 -2.194688 7.256085 8.036005 18 6 0 -0.876030 7.013143 7.769747 19 6 0 2.938116 4.697914 11.320214 20 6 0 0.107442 6.424299 8.696801 21 6 0 -0.143030 6.371692 10.074282 22 6 0 0.779582 5.803411 10.938313 23 6 0 1.975761 5.285449 10.427485 24 6 0 2.242407 5.340066 9.055145 25 6 0 1.310152 5.907438 8.199181 26 6 0 0.061331 9.664373 2.744309 27 6 0 1.175552 9.352822 1.966124 28 6 0 1.266244 9.841968 0.672072 29 6 0 0.287202 10.640536 0.103489 30 6 0 -0.829299 10.957377 0.870834 31 6 0 -0.919831 10.467455 2.162867 32 1 0 4.075973 11.809790 5.889706 33 1 0 0.773297 12.537840 3.458346 34 1 0 0.973096 7.974683 5.303966 35 1 0 -2.195484 8.928521 4.118938 36 1 0 -2.751192 7.051652 8.938588 37 1 0 -1.057143 6.792138 10.479393 38 1 0 0.584347 5.765823 12.003936 39 1 0 3.171386 4.937356 8.667612 40 1 0 1.505789 5.947215 7.133920 41 1 0 1.965728 8.735889 2.374002 42 1 0 0.400643 11.002019 -0.911392 43 1 0 -1.628459 11.578238 0.483478 44 1 0 -0.935148 11.038194 4.903916 45 1 0 -0.171154 10.053131 6.171762 46 1 0 -0.415926 6.478995 3.655698 47 1 0 -2.191713 6.465518 3.611369 48 1 0 -1.283309 7.386212 2.398952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828593 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660345 4.226027 4.800530 0.000000 5 N 5.455358 3.837428 5.507705 2.828121 0.000000 6 N 5.988039 5.140470 6.076818 3.061577 1.348124 7 N 7.641849 5.253136 5.409661 4.441837 2.188842 8 N 2.555499 5.214093 7.458248 2.799144 4.384635 9 N 9.343797 12.639352 13.277848 9.056288 10.180740 10 C 7.260750 5.786334 5.976552 4.017707 2.082138 11 C 6.583869 3.949187 5.078918 3.767607 1.345119 12 C 4.072430 2.987751 5.803287 2.416289 1.449873 13 C 4.022159 2.862968 4.883019 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440652 3.840159 15 C 3.723308 3.831098 5.624383 2.928297 5.027529 16 C 1.734084 4.173858 7.184816 2.957706 4.272337 17 C 1.716941 6.253133 9.556356 5.014544 5.939694 18 C 2.539520 6.282455 8.831710 4.117570 5.355926 19 C 8.188672 11.525848 12.374257 8.027270 9.185879 20 C 3.984497 7.575428 9.555074 4.800179 6.068899 21 C 4.696625 8.645696 10.900884 6.118343 7.059374 22 C 6.071652 9.877656 11.715107 7.006948 7.970160 23 C 6.755330 10.156819 11.316815 6.807261 8.011726 24 C 6.293540 9.271072 10.029335 5.656144 7.156242 25 C 4.977573 7.949308 9.075306 4.518653 6.132553 26 C 5.240899 2.369221 3.620487 2.355819 2.961577 27 C 6.417440 3.620972 2.346366 2.650668 3.586560 28 C 7.575786 4.072179 1.343947 4.036335 4.584167 29 C 7.802002 3.615414 2.349650 4.947076 5.053631 30 C 6.869161 2.344335 3.607736 4.795157 4.628940 31 C 5.549289 1.353449 4.062862 3.679164 3.618196 32 H 8.066249 6.860445 6.598688 4.739451 3.123442 33 H 6.731490 3.329385 4.888924 4.256036 2.134222 34 H 4.164961 4.768173 5.749198 0.974529 3.209940 35 H 2.834521 2.249451 6.202286 3.358482 4.122531 36 H 2.452788 7.156295 10.634274 6.078247 6.865034 37 H 4.417687 8.637359 11.406978 6.613937 7.305823 38 H 6.771034 10.732338 12.757200 8.027445 8.818971 39 H 7.120635 9.728951 9.893048 5.845947 7.486278 40 H 4.918575 7.346022 8.077780 3.670159 5.633760 41 H 6.582429 4.511668 2.585861 2.263388 3.717824 42 H 8.834461 4.505964 2.589252 5.990065 6.015991 43 H 7.292133 2.556658 4.508675 5.761252 5.358846 44 H 4.094538 2.295679 6.139016 3.359589 2.079095 45 H 3.531387 3.836729 6.740429 2.705692 2.048227 46 H 4.207404 4.672377 5.544377 2.582669 5.136403 47 H 3.481083 4.401135 6.593583 3.918720 5.940847 48 H 4.619284 3.528030 4.881539 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481027 6.442437 0.000000 9 N 9.225187 11.340783 7.628539 0.000000 10 C 1.319571 1.359511 5.768968 10.034110 0.000000 11 C 2.201634 1.320710 5.661373 11.375595 2.088905 12 C 2.435626 3.602627 3.348280 10.005500 3.475080 13 C 3.281263 4.363708 2.969701 10.016185 4.256176 14 C 4.615484 5.856804 2.477411 10.048808 5.712245 15 C 5.708842 6.853214 3.164392 10.350704 6.722712 16 C 4.748332 6.427487 1.301726 8.885641 6.007457 17 C 6.098368 8.074296 2.308076 7.753212 7.415453 18 C 5.303432 7.402523 1.381215 6.860018 6.611338 19 C 8.298870 10.465900 6.487998 1.157935 9.189586 20 C 5.692368 7.917616 2.466478 5.385868 6.926812 21 C 6.609953 8.854372 3.731792 4.830898 7.808849 22 C 7.331520 9.585756 4.877074 3.508269 8.429403 23 C 7.242060 9.464591 5.082445 2.596090 8.247611 24 C 6.414450 8.593304 4.250726 3.508515 7.415067 25 C 5.583667 7.777293 2.869307 4.832064 6.710018 26 C 3.967612 4.256083 4.434064 11.371701 4.565344 27 C 4.310306 4.309769 5.216400 11.584431 4.639207 28 C 5.374101 4.839009 6.564863 12.913072 5.452613 29 C 6.066503 5.297396 7.223488 13.976956 6.131389 30 C 5.828471 5.249897 6.683809 13.809013 6.074984 31 C 4.846315 4.746998 5.348133 12.568710 5.339844 32 H 2.099642 2.152052 6.401827 9.771432 1.080743 33 H 3.229944 2.150831 6.133995 12.303588 3.150048 34 H 3.215895 4.977380 1.977846 8.181060 4.339011 35 H 5.108563 6.101130 3.321215 10.943585 6.142784 36 H 6.974734 8.973184 3.350914 7.706362 8.280832 37 H 6.980354 9.174016 4.069001 5.637112 8.203831 38 H 8.165793 10.403291 5.836392 3.487674 9.235976 39 H 6.665906 8.739680 4.893265 3.488173 7.545785 40 H 5.160422 7.247037 2.520736 5.647836 6.257264 41 H 4.110074 4.392305 4.984844 10.808149 4.448964 42 H 7.002979 6.004061 8.298572 14.987206 6.939163 43 H 6.625259 5.927552 7.431454 14.701534 6.848236 44 H 3.264334 3.970953 4.034990 10.905867 4.128837 45 H 2.521798 4.196689 2.733828 9.136815 3.756409 46 H 5.583600 6.871975 2.968336 9.612925 6.585085 47 H 6.623975 7.853682 3.464511 10.531374 7.699990 48 H 6.029584 6.830816 4.169395 11.308727 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339828 1.550134 0.000000 14 C 4.754949 2.547340 1.559959 0.000000 15 C 5.827333 3.914036 2.551062 1.534591 0.000000 16 C 5.435135 2.956874 2.518776 1.506668 2.483359 17 C 7.216350 4.762581 4.810567 3.914174 4.677899 18 C 6.681213 4.355770 4.268529 3.669723 4.344243 19 C 10.415386 8.933310 8.936711 8.922450 9.254806 20 C 7.408700 5.334196 5.287049 4.936522 5.475401 21 C 8.397862 6.367189 6.524126 6.143335 6.765178 22 C 9.284862 7.447058 7.593965 7.342800 7.879522 23 C 9.286048 7.636758 7.628226 7.536892 7.918311 24 C 8.403392 6.804534 6.607642 6.599927 6.859384 25 C 7.418858 5.607399 5.350669 5.237021 5.548742 26 C 3.205137 2.506588 1.523979 2.531172 3.006430 27 C 3.593353 3.568861 2.536984 3.623737 3.675328 28 C 4.221529 4.698872 3.806981 4.768852 4.683662 29 C 4.521239 5.054499 4.348130 5.121317 5.137268 30 C 4.213690 4.367946 3.843129 4.414486 4.679716 31 C 3.558011 3.090512 2.553821 3.112267 3.643413 32 H 3.132516 4.460998 5.181554 6.618918 7.568537 33 H 1.081515 2.856767 3.538017 4.810385 5.840118 34 H 4.350078 2.645661 1.931015 2.509194 3.071350 35 H 4.876549 2.762282 2.165304 1.092975 2.159884 36 H 8.138794 5.719120 5.868518 4.950107 5.679085 37 H 8.633198 6.514469 6.807188 6.304192 7.042461 38 H 10.123757 8.306761 8.554070 8.274227 8.860585 39 H 8.658372 7.269000 6.956785 7.080164 7.202055 40 H 6.865534 5.126938 4.638754 4.612715 4.771615 41 H 3.907191 3.820872 2.739721 3.875049 3.818975 42 H 5.344879 6.099525 5.431068 6.173096 6.106328 43 H 4.866576 5.044450 4.688199 5.085144 5.396906 44 H 2.735799 1.091202 2.188985 2.810399 4.234240 45 H 3.311976 1.091438 2.178580 2.765557 4.189094 46 H 6.001778 4.198313 2.769943 2.164907 1.091999 47 H 6.785684 4.710342 3.502143 2.169614 1.092012 48 H 5.788108 4.239772 2.812163 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608778 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195693 4.263943 1.438155 2.789779 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155723 3.758907 2.487245 3.722104 1.400458 26 C 3.861014 6.236307 5.758706 10.319290 6.777342 27 C 4.886682 7.252467 6.585221 10.595933 7.417487 28 C 6.136732 8.537702 7.935274 11.943173 8.798838 29 C 6.574812 8.974358 8.560526 12.967537 9.573609 30 C 5.854532 8.179458 7.946960 12.750052 9.092417 31 C 4.506646 6.814096 6.585689 11.490360 7.752077 32 H 6.803324 8.041394 7.145958 9.020195 7.254828 33 H 5.688023 7.593472 7.199356 11.311933 8.078375 34 H 2.488812 4.244440 3.228607 7.126974 3.829409 35 H 2.120834 4.259162 4.328746 9.803584 5.703633 36 H 3.488709 1.079882 2.209956 6.601550 2.936635 37 H 4.818123 2.734849 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649394 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673583 3.405819 40 H 3.776328 4.027459 2.685803 4.597540 2.150716 41 H 4.924844 7.180331 6.336995 9.863340 6.983871 42 H 7.639943 10.041100 9.638631 13.992594 10.647012 43 H 6.488372 8.720223 8.631105 13.624512 9.850641 44 H 3.342830 5.069592 4.941408 9.816833 6.063084 45 H 2.571803 3.923462 3.505986 8.053103 4.429657 46 H 2.756899 4.791133 4.174016 8.553751 5.068494 47 H 2.695051 4.494709 4.395796 9.426869 5.581167 48 H 3.437680 5.711734 5.399119 10.229188 6.520917 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407331 1.386970 0.000000 26 C 8.038160 9.086507 9.048271 7.955085 6.740159 27 C 8.738880 9.656878 9.422234 8.215511 7.123187 28 C 10.120791 11.042757 10.790430 9.565351 8.493517 29 C 10.854715 11.875759 11.752153 10.585366 9.433392 30 C 10.305480 11.423923 11.461619 10.390982 9.153350 31 C 8.942549 10.082151 10.175537 9.153871 7.886930 32 H 8.055034 8.510653 8.220058 7.432314 6.915287 33 H 9.090194 10.064913 10.129757 9.235279 8.168595 34 H 5.154729 6.041336 5.872629 4.756438 3.573427 35 H 6.798240 8.069772 8.394584 7.545729 6.169669 36 H 2.924834 4.245395 5.261215 5.280071 4.283744 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156847 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326499 9.129830 8.761520 7.499722 6.508658 42 H 11.934008 12.945449 12.795715 11.609551 10.477810 43 H 11.013544 12.184042 12.307432 11.285915 10.016261 44 H 7.009734 8.170508 8.489834 7.732931 6.498061 45 H 5.365020 6.456317 6.741752 6.029275 4.846800 46 H 6.425279 7.410948 7.280235 6.125188 4.893799 47 H 6.780497 7.934172 8.075880 7.110749 5.798494 48 H 7.825610 8.926447 8.915833 7.805273 6.523455 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532963 5.462932 6.244245 7.014431 7.069468 33 H 3.045252 3.540180 3.908202 3.884729 3.429490 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021808 4.066066 36 H 7.287365 8.326461 9.605256 10.008542 9.167171 37 H 8.326598 9.166121 10.530106 11.147951 10.474996 38 H 10.060464 10.675850 12.061969 12.863584 12.365137 39 H 8.191621 8.269803 9.571492 10.685925 10.631834 40 H 5.930633 6.197849 7.548640 8.540444 8.353479 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746681 3.990758 4.917884 4.969544 4.035280 45 H 3.457256 4.471179 5.688347 6.113843 5.417625 46 H 3.347392 3.694096 4.800136 5.516431 5.289825 47 H 4.007577 4.730944 5.656620 5.990077 5.435394 48 H 2.667835 3.178190 3.938664 4.280921 3.910817 31 32 33 34 35 31 C 0.000000 32 H 6.375676 0.000000 33 H 2.971774 4.165241 0.000000 34 H 4.434364 4.967794 4.926320 0.000000 35 H 2.796752 7.125201 4.719875 3.514825 0.000000 36 H 7.805894 8.862604 8.517824 5.285147 5.201969 37 H 9.093482 8.520031 9.255198 5.683777 6.805538 38 H 11.009748 9.279268 10.905183 7.065394 8.938866 39 H 9.467405 7.467623 9.521273 5.037058 8.088457 40 H 7.143358 6.521020 7.581736 2.782647 5.628297 41 H 3.371846 5.124662 4.129470 3.185819 4.516369 42 H 3.388286 7.772739 4.646744 6.937084 6.028556 43 H 2.134559 7.862662 3.941968 6.556737 4.534213 44 H 2.799880 5.165121 2.693955 3.631326 2.579797 45 H 4.099198 4.604725 3.798472 2.526326 3.094632 46 H 4.288389 7.320200 6.177605 2.623596 3.062939 47 H 4.441998 8.546107 6.759275 3.893389 2.514762 48 H 3.111577 7.776587 5.647230 3.725153 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304611 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294490 4.960164 4.302347 0.000000 40 H 4.753788 4.298221 4.959740 2.479161 0.000000 41 H 8.257105 8.866413 10.171781 7.449295 5.535798 42 H 11.070753 12.231035 13.937619 11.671096 9.565534 43 H 9.656055 11.097364 13.092046 11.581014 9.260687 44 H 5.955595 7.009266 8.973129 8.261311 6.070351 45 H 4.829161 5.474919 7.277778 6.600985 4.538329 46 H 5.804337 6.860906 8.438143 6.353325 4.009216 47 H 5.388490 6.968764 8.867427 7.527529 5.133081 48 H 6.710696 8.105405 9.918141 8.070768 5.680642 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485103 5.966863 4.506950 0.000000 45 H 4.552403 7.169269 6.066817 1.778052 0.000000 46 H 3.522584 6.479417 6.126622 4.755411 4.377779 47 H 4.895915 6.910537 6.020039 4.915180 4.848633 48 H 3.518309 5.183448 4.621824 4.442187 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722486 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8915516107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000045 -0.000024 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3354. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000002904 -0.000001185 2 9 -0.000001042 -0.000001287 -0.000000301 3 9 0.000000965 0.000002886 0.000000911 4 8 0.000000638 0.000000860 0.000000349 5 7 -0.000002330 0.000000810 0.000000988 6 7 -0.000001779 0.000001239 0.000001161 7 7 -0.000003062 0.000002077 0.000001849 8 7 0.000000623 -0.000000850 -0.000000728 9 7 0.000001198 0.000001200 0.000000081 10 6 -0.000002553 0.000002404 0.000001524 11 6 -0.000002415 0.000001109 0.000001089 12 6 -0.000001135 -0.000000298 0.000000191 13 6 -0.000000328 -0.000000141 0.000000286 14 6 0.000000810 -0.000000780 -0.000000481 15 6 0.000001576 -0.000000955 -0.000000846 16 6 0.000000162 -0.000001733 -0.000000635 17 6 -0.000000018 -0.000002534 -0.000000983 18 6 0.000000349 -0.000001468 -0.000000882 19 6 0.000001107 0.000000908 -0.000000031 20 6 0.000000562 -0.000000823 -0.000000426 21 6 0.000000163 -0.000001394 -0.000000406 22 6 0.000000300 -0.000000793 -0.000000537 23 6 0.000001111 0.000000093 -0.000000051 24 6 0.000001194 0.000000802 -0.000000212 25 6 0.000001664 -0.000000031 -0.000000372 26 6 0.000000081 0.000000411 -0.000000109 27 6 0.000000573 0.000001376 0.000000526 28 6 0.000000536 0.000001856 0.000000504 29 6 0.000000106 0.000001190 0.000000359 30 6 -0.000000419 0.000000056 0.000000288 31 6 -0.000000572 -0.000000200 -0.000000211 32 1 -0.000002796 0.000002898 0.000001987 33 1 -0.000002528 0.000000935 0.000001029 34 1 0.000000480 0.000000564 0.000000031 35 1 0.000000137 -0.000001792 -0.000000737 36 1 0.000000081 -0.000003296 -0.000001324 37 1 -0.000000263 -0.000002219 -0.000000835 38 1 0.000000011 -0.000001274 -0.000000487 39 1 0.000001872 0.000001534 0.000000098 40 1 0.000001535 0.000000553 -0.000000200 41 1 0.000000815 0.000002045 0.000000636 42 1 0.000000128 0.000001456 0.000000597 43 1 -0.000000868 -0.000000483 0.000000065 44 1 -0.000001961 -0.000000987 0.000000177 45 1 -0.000001505 -0.000000537 0.000000171 46 1 0.000002308 -0.000000188 -0.000000698 47 1 0.000002349 -0.000001603 -0.000001333 48 1 0.000001971 -0.000000692 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000091 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= 0.00D+00 DEPred=-4.97D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.22218687D-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: 0.52887 0.47113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 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2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 -0.00000 0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.920924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.947804 6.665221 2 9 0 -2.011084 10.803300 2.889625 3 9 0 2.350921 9.528683 -0.056997 4 8 0 1.107008 8.410693 4.442766 5 7 0 1.134002 11.171109 5.057327 6 7 0 2.182987 10.901949 5.860210 7 7 0 2.700915 12.556606 4.412187 8 7 0 -0.483141 7.355956 6.490738 9 7 0 3.712777 4.224519 12.038980 10 6 0 3.095353 11.756910 5.438429 11 6 0 1.461364 12.153690 4.199007 12 6 0 -0.086778 10.393091 5.138056 13 6 0 -0.044957 9.172879 4.182938 14 6 0 -1.330290 8.308143 4.366300 15 6 0 -1.303747 7.079567 3.447135 16 6 0 -1.463346 7.861019 5.798928 17 6 0 -2.194676 7.256118 8.036020 18 6 0 -0.876024 7.013153 7.769755 19 6 0 2.938097 4.697862 11.320208 20 6 0 0.107444 6.424296 8.696806 21 6 0 -0.143021 6.371703 10.074289 22 6 0 0.779586 5.803406 10.938317 23 6 0 1.975750 5.285415 10.427484 24 6 0 2.242388 5.340019 9.055141 25 6 0 1.310139 5.907407 8.199181 26 6 0 0.061338 9.664371 2.744310 27 6 0 1.175563 9.352824 1.966129 28 6 0 1.266255 9.841966 0.672076 29 6 0 0.287210 10.640525 0.103487 30 6 0 -0.829295 10.957362 0.870828 31 6 0 -0.919827 10.467445 2.162862 32 1 0 4.075961 11.809847 5.889660 33 1 0 0.773243 12.537871 3.458352 34 1 0 0.973104 7.974690 5.303973 35 1 0 -2.195476 8.928513 4.118935 36 1 0 -2.751178 7.051698 8.938607 37 1 0 -1.057121 6.792171 10.479404 38 1 0 0.584357 5.765828 12.003942 39 1 0 3.171355 4.937286 8.667604 40 1 0 1.505769 5.947173 7.133918 41 1 0 1.965742 8.735898 2.374013 42 1 0 0.400651 11.002004 -0.911396 43 1 0 -1.628458 11.578217 0.483467 44 1 0 -0.935161 11.038187 4.903919 45 1 0 -0.171147 10.053139 6.171763 46 1 0 -0.415905 6.478992 3.655717 47 1 0 -2.191691 6.465507 3.611380 48 1 0 -1.283285 7.386197 2.398962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828580 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455336 3.837419 5.507701 2.828128 0.000000 6 N 5.988031 5.140461 6.076792 3.061573 1.348124 7 N 7.641826 5.253115 5.409661 4.441854 2.188842 8 N 2.555499 5.214097 7.458250 2.799149 4.384656 9 N 9.343796 12.639368 13.277856 9.056298 10.180799 10 C 7.260738 5.786318 5.976528 4.017714 2.082138 11 C 6.583840 3.949168 5.078932 3.767627 1.345119 12 C 4.072406 2.987753 5.803288 2.416289 1.449873 13 C 4.022150 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723323 3.831101 5.624385 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272339 17 C 1.716941 6.253126 9.556356 5.014542 5.939685 18 C 2.539520 6.282455 8.831711 4.117571 5.355938 19 C 8.188671 11.525862 12.374264 8.027279 9.185933 20 C 3.984497 7.575433 9.555076 4.800183 6.068926 21 C 4.696625 8.645699 10.900882 6.118341 7.059390 22 C 6.071652 9.877663 11.715106 7.006949 7.970187 23 C 6.755329 10.156831 11.316820 6.807269 8.011773 24 C 6.293539 9.271087 10.029345 5.656158 7.156301 25 C 4.977572 7.949319 9.075315 4.518667 6.132604 26 C 5.240892 2.369221 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801998 3.615414 2.349650 4.947077 5.053623 30 C 6.869153 2.344334 3.607736 4.795158 4.628931 31 C 5.549280 1.353449 4.062862 3.679165 3.618187 32 H 8.066243 6.860428 6.598652 4.739454 3.123442 33 H 6.731453 3.329364 4.888964 4.256062 2.134222 34 H 4.164957 4.768174 5.749198 0.974528 3.209956 35 H 2.834520 2.249451 6.202285 3.358483 4.122528 36 H 2.452788 7.156287 10.634273 6.078244 6.865020 37 H 4.417688 8.637358 11.406972 6.613929 7.305822 38 H 6.771035 10.732344 12.757197 8.027444 8.818993 39 H 7.120634 9.728969 9.893064 5.845968 7.486351 40 H 4.918574 7.346036 8.077794 3.670182 5.633822 41 H 6.582427 4.511668 2.585862 2.263387 3.717824 42 H 8.834456 4.505964 2.589252 5.990065 6.015983 43 H 7.292123 2.556657 4.508675 5.761253 5.358835 44 H 4.094498 2.295684 6.139025 3.359589 2.079095 45 H 3.531367 3.836736 6.740426 2.705686 2.048228 46 H 4.207418 4.672380 5.544384 2.582669 5.136407 47 H 3.481108 4.401136 6.593585 3.918720 5.940849 48 H 4.619298 3.528035 4.881540 3.307602 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481057 6.442465 0.000000 9 N 9.225265 11.340878 7.628539 0.000000 10 C 1.319571 1.359510 5.769001 10.034211 0.000000 11 C 2.201634 1.320710 5.661394 11.375666 2.088905 12 C 2.435626 3.602626 3.348290 10.005531 3.475080 13 C 3.281259 4.363712 2.969706 10.016198 4.256174 14 C 4.615486 5.856805 2.477410 10.048807 5.712247 15 C 5.708840 6.853219 3.164381 10.350682 6.722713 16 C 4.748343 6.427493 1.301726 8.885641 6.007467 17 C 6.098374 8.074290 2.308076 7.753211 7.415458 18 C 5.303456 7.402543 1.381215 6.860018 6.611365 19 C 8.298944 10.465986 6.487998 1.157935 9.189679 20 C 5.692410 7.917656 2.466478 5.385868 6.926860 21 C 6.609985 8.854400 3.731792 4.830898 7.808887 22 C 7.331565 9.585801 4.877074 3.508269 8.429457 23 C 7.242126 9.464665 5.082445 2.596090 8.247692 24 C 6.414529 8.593393 4.250726 3.508515 7.415163 25 C 5.583735 7.777367 2.869308 4.832063 6.710099 26 C 3.967596 4.256079 4.434068 11.371714 4.565330 27 C 4.310285 4.309770 5.216403 11.584441 4.639190 28 C 5.374076 4.839004 6.564866 12.913082 5.452590 29 C 6.066480 5.297381 7.223491 13.976968 6.131362 30 C 5.828451 5.249876 6.683812 13.809026 6.074958 31 C 4.846300 4.746981 5.348137 12.568725 5.339825 32 H 2.099642 2.152052 6.401863 9.771552 1.080743 33 H 3.229944 2.150831 6.134012 12.303652 3.150048 34 H 3.215908 4.977406 1.977850 8.181070 4.339033 35 H 5.108564 6.101123 3.321216 10.943588 6.142781 36 H 6.974737 8.973172 3.350915 7.706359 8.280833 37 H 6.980368 9.174021 4.069000 5.637112 8.203846 38 H 8.165832 10.403328 5.836392 3.487674 9.236023 39 H 6.665999 8.739790 4.893266 3.488173 7.545900 40 H 5.160500 7.247124 2.520737 5.647836 6.257356 41 H 4.110053 4.392317 4.984846 10.808157 4.448952 42 H 7.002955 6.004044 8.298575 14.987218 6.939134 43 H 6.625241 5.927526 7.431456 14.701549 6.848209 44 H 3.264337 3.970950 4.034990 10.905892 4.128838 45 H 2.521803 4.196689 2.733840 9.136842 3.756412 46 H 5.583599 6.871987 2.968320 9.612895 6.585090 47 H 6.623976 7.853686 3.464497 10.531344 7.699992 48 H 6.029576 6.830817 4.169385 11.308704 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339835 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827339 3.914035 2.551062 1.534591 0.000000 16 C 5.435136 2.956870 2.518775 1.506668 2.483359 17 C 7.216336 4.762566 4.810562 3.914175 4.677905 18 C 6.681224 4.355770 4.268530 3.669722 4.344238 19 C 10.415451 8.933337 8.936723 8.922449 9.254785 20 C 7.408728 5.334206 5.287054 4.936521 5.475389 21 C 8.397878 6.367191 6.524126 6.143333 6.765171 22 C 9.284892 7.447068 7.593969 7.342798 7.879510 23 C 9.286103 7.636781 7.628236 7.536891 7.918292 24 C 8.403461 6.804565 6.607656 6.599926 6.859361 25 C 7.418916 5.607426 5.350682 5.237020 5.548721 26 C 3.205140 2.506589 1.523979 2.531173 3.006432 27 C 3.593365 3.568862 2.536984 3.623738 3.675331 28 C 4.221538 4.698874 3.806982 4.768852 4.683664 29 C 4.521238 5.054500 4.348131 5.121317 5.137271 30 C 4.213679 4.367948 3.843129 4.414486 4.679718 31 C 3.558002 3.090514 2.553822 3.112267 3.643415 32 H 3.132516 4.460998 5.181551 6.618920 7.568537 33 H 1.081515 2.856767 3.538029 4.810386 5.840128 34 H 4.350102 2.645665 1.931016 2.509192 3.071342 35 H 4.876541 2.762282 2.165304 1.092975 2.159884 36 H 8.138774 5.719102 5.868512 4.950108 5.679093 37 H 8.633194 6.514460 6.807182 6.304191 7.042459 38 H 10.123781 8.306767 8.554071 8.274226 8.860575 39 H 8.658459 7.269040 6.956805 7.080163 7.202028 40 H 6.865605 5.126974 4.638773 4.612713 4.771590 41 H 3.907211 3.820871 2.739721 3.875050 3.818977 42 H 5.344877 6.099527 5.431068 6.173096 6.106331 43 H 4.866559 5.044452 4.688199 5.085143 5.396908 44 H 2.735795 1.091203 2.188984 2.810391 4.234236 45 H 3.311974 1.091438 2.178579 2.765560 4.189095 46 H 6.001791 4.198312 2.769944 2.164907 1.091999 47 H 6.785686 4.710341 3.502143 2.169614 1.092012 48 H 5.788112 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789778 24 C 5.539930 4.939391 3.765114 2.454976 2.421166 25 C 4.155723 3.758906 2.487246 3.722104 1.400458 26 C 3.861015 6.236303 5.758707 10.319301 6.777346 27 C 4.886683 7.252466 6.585221 10.595942 7.417490 28 C 6.136733 8.537700 7.935275 11.943181 8.798841 29 C 6.574812 8.974355 8.560527 12.967548 9.573612 30 C 5.854532 8.179453 7.946960 12.750064 9.092420 31 C 4.506645 6.814091 6.585689 11.490372 7.752081 32 H 6.803337 8.041405 7.145991 9.020305 7.254885 33 H 5.688020 7.593451 7.199360 11.311990 8.078396 34 H 2.488813 4.244438 3.228608 7.126983 3.829413 35 H 2.120834 4.259162 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601547 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879641 4.636446 2.673582 3.405819 40 H 3.776327 4.027459 2.685804 4.597539 2.150716 41 H 4.924845 7.180331 6.336996 9.863347 6.983873 42 H 7.639943 10.041097 9.638631 13.992604 10.647015 43 H 6.488371 8.720218 8.631104 13.624524 9.850644 44 H 3.342816 5.069564 4.941398 9.816854 6.063086 45 H 2.571804 3.923449 3.505987 8.053128 4.429667 46 H 2.756897 4.791138 4.174008 8.553723 5.068477 47 H 2.695052 4.494721 4.395791 9.426841 5.581153 48 H 3.437681 5.711741 5.399115 10.229166 6.520906 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038160 9.086511 9.048280 7.955098 6.740170 27 C 8.738878 9.656879 9.422241 8.215522 7.123197 28 C 10.120790 11.042759 10.790436 9.565362 8.493526 29 C 10.854715 11.875761 11.752161 10.585377 9.433401 30 C 10.305481 11.423927 11.461629 10.390995 9.153360 31 C 8.942550 10.082156 10.175547 9.153885 7.886941 32 H 8.055081 8.510720 8.220154 7.432424 6.915378 33 H 9.090203 10.064935 10.129804 9.235340 8.168645 34 H 5.154728 6.041337 5.872637 4.756452 3.573441 35 H 6.798242 8.069774 8.394586 7.545731 6.169670 36 H 2.924834 4.245394 5.261213 5.280069 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326497 9.129829 8.761525 7.499733 6.508668 42 H 11.934008 12.945451 12.795722 11.609562 10.477819 43 H 11.013545 12.184047 12.307442 11.285927 10.016271 44 H 7.009728 8.170511 8.489850 7.732954 6.498079 45 H 5.365022 6.456326 6.741773 6.029304 4.846826 46 H 6.425266 7.410929 7.280210 6.125158 4.893771 47 H 6.780490 7.934158 8.075856 7.110718 5.798466 48 H 7.825602 8.926435 8.915815 7.805250 6.523435 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532946 5.462908 6.244213 7.014396 7.069438 33 H 3.045269 3.540214 3.908235 3.884748 3.429492 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287360 8.326459 9.605254 10.008538 9.167165 37 H 8.326593 9.166115 10.530100 11.147947 10.474992 38 H 10.060465 10.675849 12.061968 12.863585 12.365140 39 H 8.191639 8.269820 9.571508 10.685941 10.631850 40 H 5.930649 6.197865 7.548654 8.540457 8.353492 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746687 3.990765 4.917893 4.969555 4.035290 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347397 3.694102 4.800143 5.516437 5.289830 47 H 4.007578 4.730946 5.656622 5.990079 5.435395 48 H 2.667837 3.178191 3.938666 4.280924 3.910821 31 32 33 34 35 31 C 0.000000 32 H 6.375654 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967815 4.926346 0.000000 35 H 2.796750 7.125200 4.719865 3.514824 0.000000 36 H 7.805888 8.862612 8.517795 5.285145 5.201969 37 H 9.093479 8.520056 9.255186 5.683771 6.805540 38 H 11.009751 9.279327 10.905198 7.065393 8.938869 39 H 9.467423 7.467756 9.521352 5.037077 8.088458 40 H 7.143373 6.521120 7.581799 2.782671 5.628297 41 H 3.371846 5.124642 4.129509 3.185817 4.516369 42 H 3.388286 7.772701 4.646763 6.937084 6.028554 43 H 2.134559 7.862632 3.941959 6.556737 4.534210 44 H 2.799888 5.165122 2.693948 3.631326 2.579790 45 H 4.099202 4.604729 3.798469 2.526325 3.094640 46 H 4.288393 7.320203 6.177624 2.623585 3.062939 47 H 4.441999 8.546110 6.759279 3.893382 2.514761 48 H 3.111581 7.776578 5.647243 3.725144 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709091 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866405 10.171778 7.449312 5.535816 42 H 11.070750 12.231031 13.937619 11.671111 9.565546 43 H 9.656048 11.097361 13.092049 11.581031 9.260698 44 H 5.955563 7.009248 8.973128 8.261343 6.070376 45 H 4.829144 5.474909 7.277783 6.601022 4.538364 46 H 5.804344 6.860899 8.438126 6.353290 4.009182 47 H 5.388505 6.968767 8.867417 7.527491 5.133045 48 H 6.710705 8.105403 9.918131 8.070741 5.680618 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485108 5.966874 4.506960 0.000000 45 H 4.552397 7.169271 6.066822 1.778052 0.000000 46 H 3.522589 6.479423 6.126627 4.755407 4.377776 47 H 4.895917 6.910539 6.020040 4.915173 4.848635 48 H 3.518308 5.183451 4.621828 4.442188 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358848 0.0722482 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907317693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000021 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 -0.000002953 -0.000001204 2 9 -0.000001002 -0.000001306 -0.000000267 3 9 0.000000986 0.000002870 0.000000915 4 8 0.000000452 0.000000886 0.000000231 5 7 -0.000002200 0.000000570 0.000000995 6 7 -0.000002040 0.000001497 0.000001118 7 7 -0.000002754 0.000002062 0.000001812 8 7 0.000000646 -0.000000849 -0.000000615 9 7 0.000001280 0.000001263 0.000000145 10 6 -0.000002576 0.000002321 0.000001511 11 6 -0.000002486 0.000001194 0.000001176 12 6 -0.000001251 -0.000000206 0.000000247 13 6 -0.000000150 -0.000000103 0.000000050 14 6 0.000000570 -0.000001010 -0.000000561 15 6 0.000001784 -0.000000889 -0.000000863 16 6 0.000000395 -0.000001551 -0.000000710 17 6 0.000000111 -0.000002625 -0.000001117 18 6 0.000000430 -0.000001469 -0.000000756 19 6 0.000001147 0.000000780 0.000000016 20 6 0.000000608 -0.000000913 -0.000000503 21 6 0.000000196 -0.000001419 -0.000000594 22 6 0.000000345 -0.000000862 -0.000000483 23 6 0.000000994 0.000000189 -0.000000166 24 6 0.000001355 0.000000757 -0.000000107 25 6 0.000001279 0.000000144 -0.000000292 26 6 0.000000002 0.000000393 0.000000124 27 6 0.000000483 0.000001449 0.000000490 28 6 0.000000559 0.000001827 0.000000544 29 6 0.000000063 0.000001160 0.000000471 30 6 -0.000000441 0.000000080 0.000000175 31 6 -0.000000482 -0.000000257 -0.000000017 32 1 -0.000002831 0.000002911 0.000001967 33 1 -0.000002631 0.000000848 0.000000987 34 1 0.000000477 0.000000531 0.000000093 35 1 0.000000135 -0.000001758 -0.000000751 36 1 0.000000043 -0.000003275 -0.000001348 37 1 -0.000000275 -0.000002250 -0.000000851 38 1 0.000000039 -0.000001275 -0.000000523 39 1 0.000001845 0.000001583 0.000000130 40 1 0.000001528 0.000000585 -0.000000197 41 1 0.000000852 0.000002004 0.000000599 42 1 0.000000119 0.000001477 0.000000575 43 1 -0.000000819 -0.000000469 0.000000040 44 1 -0.000001871 -0.000000905 0.000000131 45 1 -0.000001496 -0.000000591 0.000000195 46 1 0.000002269 -0.000000206 -0.000000700 47 1 0.000002294 -0.000001616 -0.000001300 48 1 0.000001938 -0.000000627 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001241 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 0.000000031 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= -1.18D-11 DEPred=-2.92D-11 R= 4.05D-01 Trust test= 4.05D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.30815443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 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2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 0.00000 0.00000 -0.00000 -0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.967977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947795 6.665220 2 9 0 -2.011085 10.803303 2.889625 3 9 0 2.350917 9.528678 -0.056999 4 8 0 1.107005 8.410693 4.442766 5 7 0 1.134006 11.171106 5.057327 6 7 0 2.182987 10.901946 5.860216 7 7 0 2.700929 12.556593 4.412186 8 7 0 -0.483142 7.355961 6.490740 9 7 0 3.712781 4.224529 12.038980 10 6 0 3.095359 11.756900 5.438434 11 6 0 1.461377 12.153681 4.199003 12 6 0 -0.086776 10.393093 5.138055 13 6 0 -0.044959 9.172880 4.182938 14 6 0 -1.330293 8.308147 4.366302 15 6 0 -1.303755 7.079571 3.447135 16 6 0 -1.463348 7.861021 5.798930 17 6 0 -2.194680 7.256109 8.036018 18 6 0 -0.876025 7.013152 7.769755 19 6 0 2.938101 4.697870 11.320209 20 6 0 0.107444 6.424298 8.696806 21 6 0 -0.143028 6.371689 10.074287 22 6 0 0.779580 5.803394 10.938315 23 6 0 1.975752 5.285421 10.427484 24 6 0 2.242398 5.340041 9.055144 25 6 0 1.310148 5.907426 8.199183 26 6 0 0.061336 9.664371 2.744310 27 6 0 1.175560 9.352822 1.966129 28 6 0 1.266252 9.841963 0.672074 29 6 0 0.287207 10.640523 0.103485 30 6 0 -0.829296 10.957363 0.870827 31 6 0 -0.919828 10.467447 2.162862 32 1 0 4.075966 11.809834 5.889669 33 1 0 0.773261 12.537861 3.458343 34 1 0 0.973101 7.974691 5.303973 35 1 0 -2.195478 8.928519 4.118939 36 1 0 -2.751182 7.051684 8.938603 37 1 0 -1.057136 6.792142 10.479401 38 1 0 0.584344 5.765803 12.003938 39 1 0 3.171372 4.937322 8.667608 40 1 0 1.505784 5.947205 7.133922 41 1 0 1.965738 8.735896 2.374012 42 1 0 0.400649 11.002001 -0.911397 43 1 0 -1.628459 11.578218 0.483467 44 1 0 -0.935157 11.038193 4.903916 45 1 0 -0.171148 10.053142 6.171763 46 1 0 -0.415912 6.478995 3.655715 47 1 0 -2.191699 6.465513 3.611382 48 1 0 -1.283294 7.386203 2.398962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713523 5.416117 0.000000 4 O 4.660343 4.226028 4.800530 0.000000 5 N 5.455345 3.837422 5.507702 2.828126 0.000000 6 N 5.988036 5.140465 6.076800 3.061575 1.348124 7 N 7.641836 5.253122 5.409658 4.441848 2.188842 8 N 2.555499 5.214097 7.458248 2.799147 4.384651 9 N 9.343796 12.639368 13.277853 9.056297 10.180791 10 C 7.260744 5.786324 5.976534 4.017711 2.082138 11 C 6.583852 3.949175 5.078925 3.767620 1.345119 12 C 4.072416 2.987753 5.803288 2.416289 1.449873 13 C 4.022154 2.862968 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882737 2.440653 3.840159 15 C 3.723317 3.831098 5.624385 2.928298 5.027530 16 C 1.734084 4.173858 7.184817 2.957708 4.272340 17 C 1.716941 6.253131 9.556356 5.014543 5.939692 18 C 2.539520 6.282458 8.831710 4.117570 5.355938 19 C 8.188671 11.525862 12.374261 8.027278 9.185925 20 C 3.984498 7.575434 9.555075 4.800182 6.068923 21 C 4.696625 8.645705 10.900885 6.118346 7.059399 22 C 6.071652 9.877668 11.715109 7.006952 7.970193 23 C 6.755330 10.156831 11.316818 6.807268 8.011767 24 C 6.293539 9.271082 10.029337 5.656151 7.156283 25 C 4.977573 7.949315 9.075307 4.518659 6.132586 26 C 5.240895 2.369221 3.620487 2.355820 2.961574 27 C 6.417439 3.620973 2.346366 2.650668 3.586557 28 C 7.575785 4.072179 1.343947 4.036336 4.584163 29 C 7.802000 3.615414 2.349650 4.947077 5.053626 30 C 6.869157 2.344334 3.607736 4.795158 4.628934 31 C 5.549284 1.353449 4.062862 3.679164 3.618190 32 H 8.066247 6.860434 6.598661 4.739453 3.123442 33 H 6.731468 3.329371 4.888948 4.256053 2.134223 34 H 4.164958 4.768174 5.749198 0.974529 3.209952 35 H 2.834521 2.249451 6.202286 3.358482 4.122528 36 H 2.452788 7.156293 10.634274 6.078246 6.865030 37 H 4.417687 8.637368 11.406979 6.613938 7.305841 38 H 6.771034 10.732352 12.757203 8.027450 8.819004 39 H 7.120635 9.728961 9.893051 5.845957 7.486324 40 H 4.918575 7.346027 8.077781 3.670166 5.633792 41 H 6.582428 4.511668 2.585862 2.263387 3.717823 42 H 8.834459 4.505964 2.589252 5.990065 6.015986 43 H 7.292128 2.556657 4.508675 5.761253 5.358839 44 H 4.094513 2.295684 6.139022 3.359589 2.079095 45 H 3.531376 3.836735 6.740426 2.705688 2.048228 46 H 4.207412 4.672377 5.544381 2.582670 5.136406 47 H 3.481098 4.401134 6.593584 3.918721 5.940848 48 H 4.619292 3.528031 4.881540 3.307604 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481050 6.442458 0.000000 9 N 9.225253 11.340861 7.628540 0.000000 10 C 1.319571 1.359510 5.768992 10.034193 0.000000 11 C 2.201634 1.320710 5.661389 11.375655 2.088905 12 C 2.435626 3.602627 3.348288 10.005529 3.475080 13 C 3.281260 4.363710 2.969705 10.016197 4.256175 14 C 4.615486 5.856804 2.477410 10.048808 5.712246 15 C 5.708842 6.853217 3.164384 10.350686 6.722713 16 C 4.748341 6.427492 1.301726 8.885641 6.007465 17 C 6.098377 8.074297 2.308076 7.753211 7.415461 18 C 5.303453 7.402541 1.381215 6.860018 6.611361 19 C 8.298932 10.465971 6.487998 1.157935 9.189663 20 C 5.692403 7.917649 2.466479 5.385868 6.926851 21 C 6.609990 8.854406 3.731793 4.830898 7.808891 22 C 7.331567 9.585804 4.877075 3.508269 8.429458 23 C 7.242116 9.464652 5.082446 2.596090 8.247677 24 C 6.414505 8.593365 4.250726 3.508515 7.415133 25 C 5.583712 7.777341 2.869307 4.832063 6.710071 26 C 3.967601 4.256079 4.434067 11.371712 4.565334 27 C 4.310291 4.309768 5.216402 11.584439 4.639194 28 C 5.374084 4.839003 6.564864 12.913079 5.452596 29 C 6.066487 5.297384 7.223490 13.976966 6.131369 30 C 5.828458 5.249882 6.683811 13.809025 6.074966 31 C 4.846306 4.746986 5.348136 12.568723 5.339831 32 H 2.099642 2.152052 6.401854 9.771530 1.080743 33 H 3.229944 2.150831 6.134008 12.303642 3.150048 34 H 3.215906 4.977398 1.977848 8.181069 4.339027 35 H 5.108563 6.101124 3.321216 10.943588 6.142781 36 H 6.974741 8.973182 3.350914 7.706359 8.280838 37 H 6.980383 9.174041 4.069002 5.637112 8.203863 38 H 8.165841 10.403339 5.836394 3.487674 9.236032 39 H 6.665965 8.739749 4.893265 3.488173 7.545859 40 H 5.160464 7.247084 2.520735 5.647836 6.257314 41 H 4.110059 4.392310 4.984845 10.808154 4.448954 42 H 7.002963 6.004048 8.298574 14.987216 6.939142 43 H 6.625247 5.927534 7.431456 14.701548 6.848218 44 H 3.264337 3.970952 4.034991 10.905892 4.128838 45 H 2.521801 4.196689 2.733838 9.136842 3.756411 46 H 5.583600 6.871982 2.968325 9.612901 6.585088 47 H 6.623976 7.853684 3.464501 10.531349 7.699992 48 H 6.029579 6.830815 4.169388 11.308709 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339832 1.550134 0.000000 14 C 4.754949 2.547339 1.559958 0.000000 15 C 5.827336 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956873 2.518776 1.506668 2.483359 17 C 7.216345 4.762574 4.810565 3.914175 4.677901 18 C 6.681224 4.355774 4.268531 3.669723 4.344238 19 C 10.415441 8.933335 8.936722 8.922450 9.254790 20 C 7.408724 5.334208 5.287054 4.936521 5.475391 21 C 8.397887 6.367201 6.524131 6.143335 6.765170 22 C 9.284898 7.447076 7.593973 7.342800 7.879511 23 C 9.286095 7.636780 7.628235 7.536892 7.918296 24 C 8.403439 6.804556 6.607651 6.599925 6.859368 25 C 7.418895 5.607416 5.350676 5.237019 5.548727 26 C 3.205138 2.506589 1.523979 2.531173 3.006431 27 C 3.593359 3.568861 2.536984 3.623738 3.675330 28 C 4.221533 4.698873 3.806981 4.768852 4.683663 29 C 4.521237 5.054500 4.348131 5.121317 5.137269 30 C 4.213682 4.367948 3.843129 4.414486 4.679716 31 C 3.558004 3.090514 2.553822 3.112266 3.643413 32 H 3.132516 4.460998 5.181551 6.618919 7.568537 33 H 1.081515 2.856768 3.538024 4.810385 5.840124 34 H 4.350095 2.645664 1.931016 2.509192 3.071345 35 H 4.876543 2.762281 2.165304 1.092975 2.159884 36 H 8.138786 5.719112 5.868515 4.950107 5.679088 37 H 8.633215 6.514478 6.807192 6.304194 7.042457 38 H 10.123793 8.306779 8.554078 8.274228 8.860575 39 H 8.658427 7.269025 6.956795 7.080162 7.202036 40 H 6.865571 5.126954 4.638760 4.612711 4.771599 41 H 3.907202 3.820870 2.739721 3.875050 3.818977 42 H 5.344876 6.099526 5.431068 6.173096 6.106329 43 H 4.866565 5.044452 4.688199 5.085143 5.396906 44 H 2.735797 1.091203 2.188984 2.810393 4.234236 45 H 3.311975 1.091438 2.178579 2.765559 4.189095 46 H 6.001786 4.198312 2.769944 2.164907 1.091999 47 H 6.785684 4.710341 3.502143 2.169614 1.092012 48 H 5.788110 4.239772 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024238 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263943 1.438155 2.789779 24 C 5.539930 4.939392 3.765114 2.454976 2.421166 25 C 4.155722 3.758907 2.487246 3.722104 1.400458 26 C 3.861015 6.236306 5.758707 10.319300 6.777346 27 C 4.886683 7.252467 6.585221 10.595940 7.417489 28 C 6.136733 8.537701 7.935275 11.943179 8.798840 29 C 6.574813 8.974357 8.560527 12.967546 9.573611 30 C 5.854532 8.179457 7.946961 12.750063 9.092420 31 C 4.506646 6.814095 6.585690 11.490371 7.752081 32 H 6.803334 8.041406 7.145985 9.020284 7.254873 33 H 5.688022 7.593463 7.199363 11.311981 8.078394 34 H 2.488812 4.244439 3.228607 7.126982 3.829412 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601548 2.936635 37 H 4.818124 2.734848 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185302 5.879642 4.636446 2.673582 3.405819 40 H 3.776326 4.027461 2.685804 4.597539 2.150716 41 H 4.924845 7.180331 6.336995 9.863345 6.983872 42 H 7.639943 10.041099 9.638632 13.992602 10.647014 43 H 6.488372 8.720222 8.631106 13.624524 9.850645 44 H 3.342822 5.069577 4.941405 9.816854 6.063090 45 H 2.571805 3.923458 3.505991 8.053128 4.429669 46 H 2.756897 4.791134 4.174009 8.553729 5.068480 47 H 2.695051 4.494714 4.395790 9.426846 5.581155 48 H 3.437681 5.711737 5.399115 10.229171 6.520908 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038165 9.086514 9.048279 7.955092 6.740164 27 C 8.738882 9.656882 9.422240 8.215515 7.123190 28 C 10.120794 11.042762 10.790435 9.565355 8.493519 29 C 10.854720 11.875765 11.752160 10.585371 9.433395 30 C 10.305486 11.423931 11.461628 10.390989 9.153354 31 C 8.942555 10.082160 10.175547 9.153879 7.886935 32 H 8.055083 8.510718 8.220136 7.432390 6.915347 33 H 9.090213 10.064942 10.129797 9.235321 8.168627 34 H 5.154731 6.041340 5.872636 4.756446 3.573433 35 H 6.798243 8.069775 8.394586 7.545730 6.169669 36 H 2.924832 4.245393 5.261213 5.280071 4.283745 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326500 9.129832 8.761523 7.499726 6.508660 42 H 11.934012 12.945455 12.795721 11.609555 10.477813 43 H 11.013551 12.184051 12.307442 11.285922 10.016265 44 H 7.009741 8.170521 8.489852 7.732947 6.498072 45 H 5.365034 6.456336 6.741774 6.029296 4.846817 46 H 6.425266 7.410931 7.280215 6.125166 4.893779 47 H 6.780487 7.934157 8.075860 7.110727 5.798475 48 H 7.825602 8.926437 8.915819 7.805256 6.523441 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532951 5.462914 6.244222 7.014407 7.069447 33 H 3.045262 3.540201 3.908222 3.884741 3.429491 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743045 4.022253 4.969791 5.021807 4.066065 36 H 7.287363 8.326460 9.605255 10.008541 9.167169 37 H 8.326603 9.166123 10.530108 11.147956 10.475002 38 H 10.060472 10.675855 12.061974 12.863591 12.365147 39 H 8.191629 8.269809 9.571496 10.685930 10.631841 40 H 5.930637 6.197852 7.548641 8.540445 8.353481 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990763 4.917891 4.969552 4.035288 45 H 3.457257 4.471178 5.688346 6.113845 5.417628 46 H 3.347394 3.694099 4.800140 5.516433 5.289827 47 H 4.007577 4.730945 5.656621 5.990077 5.435393 48 H 2.667836 3.178191 3.938665 4.280922 3.910818 31 32 33 34 35 31 C 0.000000 32 H 6.375661 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434364 4.967810 4.926338 0.000000 35 H 2.796751 7.125200 4.719867 3.514824 0.000000 36 H 7.805892 8.862615 8.517810 5.285145 5.201969 37 H 9.093488 8.520070 9.255208 5.683778 6.805543 38 H 11.009758 9.279333 10.905213 7.065398 8.938871 39 H 9.467414 7.467708 9.521322 5.037067 8.088456 40 H 7.143362 6.521075 7.581769 2.782654 5.628295 41 H 3.371846 5.124646 4.129493 3.185817 4.516370 42 H 3.388286 7.772712 4.646756 6.937084 6.028556 43 H 2.134559 7.862642 3.941962 6.556737 4.534211 44 H 2.799886 5.165122 2.693952 3.631326 2.579791 45 H 4.099202 4.604728 3.798471 2.526326 3.094637 46 H 4.288390 7.320202 6.177616 2.623589 3.062939 47 H 4.441997 8.546109 6.759276 3.893384 2.514762 48 H 3.111577 7.776581 5.647237 3.725147 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304607 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294491 4.960164 4.302347 0.000000 40 H 4.753789 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866412 10.171784 7.449300 5.535801 42 H 11.070752 12.231040 13.937626 11.671100 9.565534 43 H 9.656053 11.097371 13.092057 11.581021 9.260688 44 H 5.955577 7.009269 8.973143 8.261330 6.070360 45 H 4.829155 5.474928 7.277797 6.601008 4.538345 46 H 5.804340 6.860897 8.438127 6.353301 4.009194 47 H 5.388497 6.968759 8.867413 7.527504 5.133060 48 H 6.710700 8.105402 9.918131 8.070748 5.680626 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966871 4.506958 0.000000 45 H 4.552398 7.169271 6.066822 1.778052 0.000000 46 H 3.522588 6.479419 6.126623 4.755407 4.377777 47 H 4.895917 6.910537 6.020037 4.915175 4.848635 48 H 3.518310 5.183449 4.621824 4.442187 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358847 0.0722483 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907652583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000003 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 -0.000002908 -0.000001204 2 9 -0.000001018 -0.000001306 -0.000000261 3 9 0.000000982 0.000002877 0.000000921 4 8 0.000000450 0.000000868 0.000000280 5 7 -0.000002130 0.000000818 0.000000856 6 7 -0.000001909 0.000001296 0.000001166 7 7 -0.000003098 0.000002126 0.000001762 8 7 0.000000634 -0.000000950 -0.000000596 9 7 0.000001254 0.000001235 0.000000130 10 6 -0.000002530 0.000002249 0.000001613 11 6 -0.000002469 0.000001245 0.000001074 12 6 -0.000001324 -0.000000255 0.000000238 13 6 -0.000000121 -0.000000119 0.000000092 14 6 0.000000591 -0.000001011 -0.000000569 15 6 0.000001778 -0.000000917 -0.000000881 16 6 0.000000339 -0.000001532 -0.000000732 17 6 0.000000154 -0.000002588 -0.000001093 18 6 0.000000431 -0.000001480 -0.000000752 19 6 0.000001282 0.000000738 0.000000129 20 6 0.000000591 -0.000000906 -0.000000502 21 6 0.000000202 -0.000001373 -0.000000628 22 6 0.000000247 -0.000000776 -0.000000426 23 6 0.000000938 0.000000219 -0.000000193 24 6 0.000001338 0.000000733 -0.000000274 25 6 0.000001260 0.000000111 -0.000000293 26 6 0.000000000 0.000000402 0.000000117 27 6 0.000000499 0.000001446 0.000000484 28 6 0.000000561 0.000001829 0.000000530 29 6 0.000000058 0.000001171 0.000000477 30 6 -0.000000436 0.000000079 0.000000166 31 6 -0.000000466 -0.000000261 -0.000000059 32 1 -0.000002780 0.000002908 0.000002000 33 1 -0.000002556 0.000000821 0.000001105 34 1 0.000000500 0.000000544 0.000000060 35 1 0.000000121 -0.000001763 -0.000000744 36 1 0.000000051 -0.000003261 -0.000001340 37 1 -0.000000234 -0.000002213 -0.000000842 38 1 0.000000070 -0.000001243 -0.000000505 39 1 0.000001848 0.000001522 0.000000134 40 1 0.000001518 0.000000546 -0.000000180 41 1 0.000000843 0.000002013 0.000000603 42 1 0.000000119 0.000001475 0.000000580 43 1 -0.000000827 -0.000000473 0.000000041 44 1 -0.000001856 -0.000000918 0.000000153 45 1 -0.000001497 -0.000000574 0.000000181 46 1 0.000002260 -0.000000195 -0.000000704 47 1 0.000002296 -0.000001617 -0.000001303 48 1 0.000001939 -0.000000634 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000072 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.05D-11 DEPred=-2.97D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.17394366D-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= 2.12427223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 -0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A74 2.14147 -0.00000 0.00000 0.00000 0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 -0.00000 0.00000 0.00001 0.00001 1.23792 D6 -0.88182 0.00000 0.00000 0.00001 0.00001 -0.88181 D7 -2.98005 0.00000 0.00000 0.00001 0.00001 -2.98003 D8 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D12 -3.07927 -0.00000 0.00000 0.00000 0.00000 -3.07927 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07109 D14 -1.57165 0.00000 0.00000 0.00003 0.00003 -1.57162 D15 2.57335 0.00000 0.00000 0.00003 0.00003 2.57338 D16 0.52074 0.00000 0.00000 0.00003 0.00003 0.52077 D17 1.49333 0.00000 0.00000 0.00003 0.00003 1.49335 D18 -0.64485 0.00000 0.00000 0.00003 0.00003 -0.64483 D19 -2.69746 0.00000 0.00000 0.00003 0.00003 -2.69744 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00671 D27 -3.12764 -0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 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0.00000 0.00053 D104 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000052 0.000004 NO Predicted change in Energy=-4.528068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963012 7.947845 6.665234 2 9 0 -2.011082 10.803286 2.889619 3 9 0 2.350941 9.528690 -0.056986 4 8 0 1.107022 8.410703 4.442777 5 7 0 1.133981 11.171134 5.057320 6 7 0 2.182989 10.901980 5.860175 7 7 0 2.700856 12.556670 4.412168 8 7 0 -0.483137 7.355943 6.490737 9 7 0 3.712749 4.224451 12.038971 10 6 0 3.095330 11.756964 5.438388 11 6 0 1.461307 12.153735 4.199008 12 6 0 -0.086783 10.393092 5.138058 13 6 0 -0.044948 9.172880 4.182942 14 6 0 -1.330276 8.308136 4.366301 15 6 0 -1.303717 7.079553 3.447144 16 6 0 -1.463337 7.861020 5.798931 17 6 0 -2.194663 7.256157 8.036034 18 6 0 -0.876017 7.013161 7.769760 19 6 0 2.938076 4.697808 11.320203 20 6 0 0.107444 6.424290 8.696809 21 6 0 -0.142999 6.371739 10.074298 22 6 0 0.779600 5.803426 10.938323 23 6 0 1.975736 5.285378 10.427481 24 6 0 2.242353 5.339941 9.055133 25 6 0 1.310112 5.907344 8.199175 26 6 0 0.061349 9.664370 2.744314 27 6 0 1.175578 9.352829 1.966137 28 6 0 1.266271 9.841968 0.672083 29 6 0 0.287222 10.640520 0.103488 30 6 0 -0.829287 10.957351 0.870825 31 6 0 -0.919820 10.467436 2.162860 32 1 0 4.075947 11.809911 5.889599 33 1 0 0.773163 12.537917 3.458375 34 1 0 0.973113 7.974691 5.303978 35 1 0 -2.195465 8.928497 4.118925 36 1 0 -2.751161 7.051754 8.938627 37 1 0 -1.057077 6.792252 10.479418 38 1 0 0.584387 5.765880 12.003952 39 1 0 3.171299 4.937163 8.667589 40 1 0 1.505725 5.947079 7.133908 41 1 0 1.965760 8.735909 2.374026 42 1 0 0.400665 11.001996 -0.911395 43 1 0 -1.628454 11.578199 0.483461 44 1 0 -0.935179 11.038173 4.903927 45 1 0 -0.171139 10.053139 6.171767 46 1 0 -0.415872 6.478986 3.655738 47 1 0 -2.191657 6.465488 3.611386 48 1 0 -1.283248 7.386176 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828560 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660336 4.226029 4.800531 0.000000 5 N 5.455303 3.837402 5.507698 2.828138 0.000000 6 N 5.988018 5.140445 6.076754 3.061565 1.348124 7 N 7.641791 5.253081 5.409662 4.441878 2.188842 8 N 2.555500 5.214101 7.458251 2.799154 4.384682 9 N 9.343795 12.639382 13.277864 9.056307 10.180860 10 C 7.260720 5.786291 5.976492 4.017720 2.082139 11 C 6.583797 3.949138 5.078956 3.767655 1.345119 12 C 4.072370 2.987753 5.803290 2.416289 1.449872 13 C 4.022136 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978232 5.882736 2.440654 3.840160 15 C 3.723345 3.831108 5.624387 2.928295 5.027532 16 C 1.734083 4.173854 7.184818 2.957710 4.272341 17 C 1.716941 6.253113 9.556354 5.014538 5.939668 18 C 2.539520 6.282452 8.831711 4.117571 5.355947 19 C 8.188670 11.525874 12.374271 8.027287 9.185990 20 C 3.984497 7.575435 9.555078 4.800186 6.068953 21 C 4.696626 8.645690 10.900871 6.118330 7.059387 22 C 6.071653 9.877659 11.715099 7.006941 7.970199 23 C 6.755328 10.156840 11.316825 6.807276 8.011823 24 C 6.293537 9.271106 10.029363 5.656181 7.156383 25 C 4.977570 7.949337 9.075333 4.518692 6.132680 26 C 5.240881 2.369222 3.620487 2.355820 2.961566 27 C 6.417431 3.620973 2.346366 2.650669 3.586554 28 C 7.575777 4.072179 1.343947 4.036337 4.584156 29 C 7.801989 3.615414 2.349650 4.947078 5.053612 30 C 6.869140 2.344334 3.607736 4.795159 4.628916 31 C 5.549265 1.353449 4.062862 3.679165 3.618174 32 H 8.066233 6.860401 6.598598 4.739454 3.123442 33 H 6.731397 3.329331 4.889028 4.256101 2.134223 34 H 4.164951 4.768176 5.749197 0.974528 3.209979 35 H 2.834519 2.249450 6.202280 3.358483 4.122525 36 H 2.452789 7.156271 10.634271 6.078239 6.864996 37 H 4.417690 8.637336 11.406950 6.613905 7.305785 38 H 6.771036 10.732334 12.757182 8.027429 8.818987 39 H 7.120632 9.728998 9.893095 5.846004 7.486461 40 H 4.918570 7.346065 8.077827 3.670231 5.633930 41 H 6.582424 4.511668 2.585863 2.263387 3.717828 42 H 8.834448 4.505964 2.589251 5.990066 6.015971 43 H 7.292108 2.556656 4.508676 5.761253 5.358818 44 H 4.094440 2.295686 6.139038 3.359589 2.079094 45 H 3.531335 3.836744 6.740423 2.705679 2.048229 46 H 4.207438 4.672387 5.544391 2.582666 5.136411 47 H 3.481143 4.401142 6.593586 3.918719 5.940850 48 H 4.619318 3.528048 4.881538 3.307597 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481095 6.442501 0.000000 9 N 9.225350 11.340985 7.628539 0.000000 10 C 1.319571 1.359510 5.769042 10.034324 0.000000 11 C 2.201634 1.320710 5.661421 11.375745 2.088905 12 C 2.435627 3.602626 3.348300 10.005558 3.475080 13 C 3.281250 4.363716 2.969711 10.016208 4.256170 14 C 4.615487 5.856806 2.477407 10.048804 5.712248 15 C 5.708834 6.853225 3.164365 10.350654 6.722711 16 C 4.748356 6.427499 1.301726 8.885640 6.007480 17 C 6.098379 8.074277 2.308077 7.753210 7.415460 18 C 5.303485 7.402563 1.381215 6.860018 6.611397 19 C 8.299024 10.466085 6.487998 1.157935 9.189785 20 C 5.692459 7.917703 2.466479 5.385867 6.926917 21 C 6.610003 8.854411 3.731790 4.830899 7.808910 22 C 7.331598 9.585834 4.877072 3.508269 8.429502 23 C 7.242200 9.464749 5.082445 2.596090 8.247785 24 C 6.414636 8.593516 4.250728 3.508515 7.415295 25 C 5.583836 7.777476 2.869310 4.832063 6.710216 26 C 3.967572 4.256070 4.434071 11.371724 4.565307 27 C 4.310253 4.309773 5.216406 11.584450 4.639164 28 C 5.374040 4.838996 6.564868 12.913091 5.452553 29 C 6.066444 5.297356 7.223492 13.976979 6.131319 30 C 5.828421 5.249842 6.683814 13.809038 6.074919 31 C 4.846276 4.746954 5.348140 12.568736 5.339794 32 H 2.099642 2.152052 6.401909 9.771688 1.080743 33 H 3.229945 2.150831 6.134033 12.303720 3.150048 34 H 3.215925 4.977444 1.977855 8.181078 4.339062 35 H 5.108566 6.101114 3.321217 10.943590 6.142778 36 H 6.974736 8.973150 3.350915 7.706355 8.280829 37 H 6.980350 9.173990 4.068996 5.637113 8.203830 38 H 8.165846 10.403339 5.836390 3.487675 9.236046 39 H 6.666136 8.739955 4.893269 3.488172 7.546071 40 H 5.160632 7.247268 2.520742 5.647836 6.257507 41 H 4.110023 4.392335 4.984849 10.808164 4.448935 42 H 7.002917 6.004016 8.298576 14.987228 6.939088 43 H 6.625211 5.927484 7.431458 14.701561 6.848167 44 H 3.264342 3.970946 4.034988 10.905912 4.128839 45 H 2.521813 4.196690 2.733853 9.136864 3.756419 46 H 5.583591 6.872002 2.968299 9.612858 6.585091 47 H 6.623975 7.853689 3.464479 10.531308 7.699993 48 H 6.029563 6.830817 4.169372 11.308676 6.893026 11 12 13 14 15 11 C 0.000000 12 C 2.525521 0.000000 13 C 3.339844 1.550134 0.000000 14 C 4.754951 2.547338 1.559959 0.000000 15 C 5.827348 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956864 2.518774 1.506667 2.483359 17 C 7.216312 4.762540 4.810552 3.914175 4.677915 18 C 6.681232 4.355765 4.268527 3.669721 4.344232 19 C 10.415523 8.933361 8.936732 8.922446 9.254760 20 C 7.408758 5.334213 5.287056 4.936519 5.475375 21 C 8.397875 6.367174 6.524115 6.143329 6.765164 22 C 9.284908 7.447062 7.593962 7.342794 7.879498 23 C 9.286164 7.636801 7.628243 7.536888 7.918269 24 C 8.403557 6.804608 6.607678 6.599925 6.859330 25 C 7.419002 5.607467 5.350704 5.237020 5.548692 26 C 3.205145 2.506590 1.523980 2.531173 3.006436 27 C 3.593387 3.568863 2.536985 3.623738 3.675332 28 C 4.221553 4.698876 3.806982 4.768852 4.683667 29 C 4.521236 5.054502 4.348132 5.121317 5.137276 30 C 4.213663 4.367949 3.843130 4.414486 4.679724 31 C 3.557986 3.090515 2.553822 3.112267 3.643421 32 H 3.132516 4.460998 5.181543 6.618921 7.568531 33 H 1.081515 2.856766 3.538047 4.810388 5.840145 34 H 4.350138 2.645671 1.931017 2.509188 3.071329 35 H 4.876531 2.762284 2.165304 1.092975 2.159884 36 H 8.138740 5.719072 5.868501 4.950109 5.679107 37 H 8.633152 6.514418 6.807158 6.304185 7.042461 38 H 10.123776 8.306748 8.554058 8.274220 8.860567 39 H 8.658591 7.269102 6.956838 7.080164 7.201990 40 H 6.865726 5.127039 4.638812 4.612715 4.771550 41 H 3.907245 3.820872 2.739721 3.875049 3.818976 42 H 5.344874 6.099529 5.431069 6.173096 6.106336 43 H 4.866534 5.044453 4.688200 5.085142 5.396915 44 H 2.735788 1.091203 2.188983 2.810382 4.234231 45 H 3.311972 1.091439 2.178578 2.765564 4.189096 46 H 6.001809 4.198309 2.769944 2.164907 1.091999 47 H 6.785691 4.710340 3.502143 2.169614 1.092011 48 H 5.788121 4.239775 2.812163 2.173159 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737104 6.608775 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227932 0.000000 21 C 4.715932 3.024241 2.501925 3.721202 1.401056 22 C 5.973091 4.402266 3.774164 2.455044 2.421085 23 C 6.315428 5.195691 4.263943 1.438155 2.789778 24 C 5.539930 4.939388 3.765114 2.454976 2.421166 25 C 4.155724 3.758903 2.487245 3.722104 1.400458 26 C 3.861014 6.236296 5.758705 10.319311 6.777348 27 C 4.886683 7.252462 6.585221 10.595950 7.417492 28 C 6.136733 8.537697 7.935274 11.943189 8.798843 29 C 6.574811 8.974349 8.560525 12.967557 9.573614 30 C 5.854529 8.179445 7.946957 12.750074 9.092422 31 C 4.506642 6.814082 6.585687 11.490382 7.752083 32 H 6.803354 8.041418 7.146032 9.020433 7.254954 33 H 5.688014 7.593414 7.199359 11.312051 8.078416 34 H 2.488813 4.244435 3.228608 7.126991 3.829416 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488710 1.079882 2.209955 6.601544 2.936633 37 H 4.818119 2.734855 2.724670 4.588557 2.160833 38 H 6.861857 5.068374 4.649395 2.673601 3.405609 39 H 6.185304 5.879637 4.636446 2.673582 3.405819 40 H 3.776329 4.027454 2.685803 4.597540 2.150717 41 H 4.924846 7.180329 6.336996 9.863354 6.983875 42 H 7.639941 10.041092 9.638630 13.992613 10.647016 43 H 6.488367 8.720207 8.631101 13.624535 9.850645 44 H 3.342796 5.069521 4.941379 9.816870 6.063080 45 H 2.571803 3.923423 3.505981 8.053147 4.429672 46 H 2.756896 4.791147 4.173998 8.553688 5.068457 47 H 2.695053 4.494738 4.395785 9.426808 5.581137 48 H 3.437681 5.711750 5.399109 10.229140 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791632 2.429171 1.399072 0.000000 25 C 2.417288 2.791984 2.407331 1.386969 0.000000 26 C 8.038149 9.086505 9.048288 7.955118 6.740191 27 C 8.738868 9.656872 9.422248 8.215542 7.123217 28 C 10.120780 11.042752 10.790443 9.565381 8.493545 29 C 10.854705 11.875755 11.752168 10.585396 9.433419 30 C 10.305471 11.423921 11.461636 10.391014 9.153377 31 C 8.942540 10.082151 10.175555 9.153905 7.886960 32 H 8.055118 8.510780 8.220267 7.432576 6.915510 33 H 9.090189 10.064940 10.129854 9.235425 8.168721 34 H 5.154718 6.041331 5.872644 4.756474 3.573466 35 H 6.798242 8.069775 8.394588 7.545734 6.169674 36 H 2.924838 4.245395 5.261209 5.280063 4.283737 37 H 1.084662 2.135826 3.386933 3.876085 3.403844 38 H 2.149354 1.084012 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326485 9.129821 8.761530 7.499753 6.508688 42 H 11.933997 12.945445 12.795729 11.609580 10.477836 43 H 11.013535 12.184042 12.307450 11.285946 10.016287 44 H 7.009700 8.170494 8.489860 7.732986 6.498107 45 H 5.365002 6.456316 6.741789 6.029343 4.846866 46 H 6.425253 7.410910 7.280178 6.125116 4.893732 47 H 6.780488 7.934148 8.075826 7.110674 5.798424 48 H 7.825594 8.926422 8.915792 7.805220 6.523408 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532917 5.462870 6.244162 7.014342 7.069390 33 H 3.045297 3.540268 3.908289 3.884781 3.429497 34 H 3.199721 3.616827 5.002711 5.884062 5.638950 35 H 2.743041 4.022249 4.969786 5.021802 4.066060 36 H 7.287352 8.326454 9.605249 10.008531 9.167154 37 H 8.326571 9.166092 10.530078 11.147924 10.474970 38 H 10.060452 10.675834 12.061954 12.863571 12.365127 39 H 8.191671 8.269853 9.571539 10.685972 10.631880 40 H 5.930684 6.197901 7.548687 8.540488 8.353521 41 H 2.150798 1.082289 2.146919 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746695 3.990775 4.917906 4.969568 4.035301 45 H 3.457257 4.471175 5.688345 6.113846 5.417633 46 H 3.347402 3.694107 4.800150 5.516446 5.289839 47 H 4.007580 4.730946 5.656624 5.990082 5.435399 48 H 2.667841 3.178190 3.938667 4.280930 3.910830 31 32 33 34 35 31 C 0.000000 32 H 6.375619 0.000000 33 H 2.971774 4.165240 0.000000 34 H 4.434365 4.967841 4.926384 0.000000 35 H 2.796747 7.125198 4.719851 3.514823 0.000000 36 H 7.805877 8.862620 8.517746 5.285140 5.201970 37 H 9.093456 8.520051 9.255133 5.683750 6.805537 38 H 11.009739 9.279365 10.905183 7.065381 8.938869 39 H 9.467453 7.467950 9.521472 5.037110 8.088463 40 H 7.143403 6.521284 7.581908 2.782720 5.628302 41 H 3.371846 5.124611 4.129572 3.185816 4.516365 42 H 3.388286 7.772641 4.646794 6.937084 6.028549 43 H 2.134558 7.862583 3.941945 6.556737 4.534206 44 H 2.799897 5.165125 2.693935 3.631328 2.579783 45 H 4.099207 4.604738 3.798463 2.526325 3.094652 46 H 4.288401 7.320200 6.177653 2.623568 3.062939 47 H 4.442003 8.546109 6.759288 3.893370 2.514761 48 H 3.111590 7.776561 5.647265 3.725130 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304626 0.000000 38 H 4.709095 2.464153 0.000000 39 H 6.294481 4.960165 4.302348 0.000000 40 H 4.753777 4.298222 4.959741 2.479162 0.000000 41 H 8.257101 8.866382 10.171762 7.449345 5.535854 42 H 11.070743 12.231009 13.937606 11.671142 9.565576 43 H 9.656035 11.097339 13.092037 11.581060 9.260725 44 H 5.955513 7.009194 8.973100 8.261394 6.070426 45 H 4.829114 5.474863 7.277761 6.601078 4.538427 46 H 5.804357 6.860896 8.438111 6.353241 4.009130 47 H 5.388529 6.968781 8.867414 7.527434 5.132985 48 H 6.710718 8.105403 9.918121 8.070704 5.680583 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528825 0.000000 44 H 4.485116 5.966888 4.506970 0.000000 45 H 4.552392 7.169272 6.066828 1.778052 0.000000 46 H 3.522592 6.479433 6.126636 4.755401 4.377769 47 H 4.895916 6.910542 6.020045 4.915165 4.848637 48 H 3.518302 5.183457 4.621839 4.442190 4.752209 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901948304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000005 0.000018 -0.000020 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2045 1009. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000002910 -0.000001243 2 9 -0.000000953 -0.000001331 -0.000000271 3 9 0.000001077 0.000002846 0.000000861 4 8 0.000000280 0.000000844 0.000000134 5 7 -0.000001705 0.000000622 0.000000825 6 7 -0.000002306 0.000001490 0.000001065 7 7 -0.000002679 0.000002213 0.000001563 8 7 0.000000504 -0.000000881 -0.000000385 9 7 0.000001304 0.000001267 0.000000168 10 6 -0.000002735 0.000002183 0.000001718 11 6 -0.000002558 0.000001193 0.000001327 12 6 -0.000001598 -0.000000297 0.000000388 13 6 0.000000037 0.000000163 -0.000000192 14 6 0.000000348 -0.000001349 -0.000000671 15 6 0.000002015 -0.000000781 -0.000000857 16 6 0.000000658 -0.000001469 -0.000000809 17 6 0.000000290 -0.000002681 -0.000001203 18 6 0.000000517 -0.000001510 -0.000000649 19 6 0.000001192 0.000000723 0.000000068 20 6 0.000000715 -0.000000944 -0.000000635 21 6 0.000000243 -0.000001447 -0.000000796 22 6 0.000000483 -0.000000958 -0.000000443 23 6 0.000000847 0.000000295 -0.000000311 24 6 0.000001502 0.000000689 0.000000109 25 6 0.000000875 0.000000348 -0.000000183 26 6 -0.000000076 0.000000360 0.000000340 27 6 0.000000465 0.000001532 0.000000408 28 6 0.000000472 0.000001804 0.000000732 29 6 0.000000068 0.000001128 0.000000471 30 6 -0.000000464 0.000000106 0.000000092 31 6 -0.000000432 -0.000000324 0.000000199 32 1 -0.000002797 0.000002947 0.000001944 33 1 -0.000002609 0.000000714 0.000000999 34 1 0.000000504 0.000000559 0.000000142 35 1 0.000000112 -0.000001704 -0.000000756 36 1 0.000000006 -0.000003252 -0.000001370 37 1 -0.000000294 -0.000002284 -0.000000867 38 1 0.000000080 -0.000001295 -0.000000571 39 1 0.000001797 0.000001610 0.000000168 40 1 0.000001519 0.000000596 -0.000000185 41 1 0.000000879 0.000001998 0.000000553 42 1 0.000000092 0.000001491 0.000000567 43 1 -0.000000784 -0.000000468 0.000000004 44 1 -0.000001777 -0.000000846 0.000000095 45 1 -0.000001417 -0.000000564 0.000000178 46 1 0.000002201 -0.000000212 -0.000000712 47 1 0.000002206 -0.000001640 -0.000001278 48 1 0.000001909 -0.000000575 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001244 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 0.000000079 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= 5.46D-11 DEPred=-4.53D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.06591913D-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= 2.12427238D-03 Quartic linear search produced a step of -0.80328. Iteration 1 RMS(Cart)= 0.00004757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 -0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 -0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 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1.56247 A2 1.86854 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 -0.00000 0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 -0.00000 -0.00000 0.00000 -0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.980798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947790 6.665217 2 9 0 -2.011089 10.803298 2.889620 3 9 0 2.350922 9.528687 -0.056997 4 8 0 1.107005 8.410692 4.442763 5 7 0 1.134002 11.171102 5.057334 6 7 0 2.182980 10.901939 5.860226 7 7 0 2.700928 12.556591 4.412203 8 7 0 -0.483141 7.355959 6.490736 9 7 0 3.712783 4.224531 12.038979 10 6 0 3.095354 11.756895 5.438450 11 6 0 1.461377 12.153679 4.199013 12 6 0 -0.086781 10.393090 5.138054 13 6 0 -0.044960 9.172878 4.182936 14 6 0 -1.330294 8.308144 4.366299 15 6 0 -1.303756 7.079570 3.447130 16 6 0 -1.463348 7.861016 5.798926 17 6 0 -2.194677 7.256109 8.036016 18 6 0 -0.876023 7.013152 7.769752 19 6 0 2.938103 4.697873 11.320208 20 6 0 0.107446 6.424300 8.696804 21 6 0 -0.143016 6.371711 10.074288 22 6 0 0.779591 5.803417 10.938316 23 6 0 1.975755 5.285424 10.427482 24 6 0 2.242391 5.340025 9.055140 25 6 0 1.310142 5.907410 8.199179 26 6 0 0.061336 9.664371 2.744308 27 6 0 1.175561 9.352826 1.966128 28 6 0 1.266255 9.841968 0.672075 29 6 0 0.287209 10.640527 0.103485 30 6 0 -0.829297 10.957362 0.870825 31 6 0 -0.919830 10.467444 2.162859 32 1 0 4.075958 11.809828 5.889689 33 1 0 0.773263 12.537862 3.458352 34 1 0 0.973102 7.974691 5.303971 35 1 0 -2.195479 8.928517 4.118937 36 1 0 -2.751179 7.051685 8.938602 37 1 0 -1.057116 6.792181 10.479402 38 1 0 0.584364 5.765842 12.003941 39 1 0 3.171358 4.937290 8.667602 40 1 0 1.505770 5.947173 7.133915 41 1 0 1.965741 8.735901 2.374013 42 1 0 0.400652 11.002006 -0.911397 43 1 0 -1.628461 11.578216 0.483464 44 1 0 -0.935159 11.038191 4.903912 45 1 0 -0.171158 10.053137 6.171761 46 1 0 -0.415912 6.478995 3.655707 47 1 0 -2.191699 6.465510 3.611378 48 1 0 -1.283299 7.386203 2.398957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828587 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660342 4.226029 4.800529 0.000000 5 N 5.455340 3.837429 5.507703 2.828124 0.000000 6 N 5.988027 5.140471 6.076804 3.061574 1.348124 7 N 7.641831 5.253132 5.409663 4.441846 2.188842 8 N 2.555499 5.214096 7.458248 2.799146 4.384645 9 N 9.343796 12.639369 13.277853 9.056297 10.180783 10 C 7.260736 5.786331 5.976539 4.017710 2.082139 11 C 6.583849 3.949184 5.078927 3.767618 1.345119 12 C 4.072413 2.987755 5.803287 2.416289 1.449873 13 C 4.022153 2.862969 4.883019 1.405511 2.479400 14 C 2.842660 2.978229 5.882739 2.440653 3.840158 15 C 3.723318 3.831094 5.624389 2.928300 5.027530 16 C 1.734084 4.173859 7.184818 2.957707 4.272336 17 C 1.716941 6.253130 9.556356 5.014542 5.939682 18 C 2.539520 6.282457 8.831709 4.117569 5.355928 19 C 8.188670 11.525863 12.374261 8.027278 9.185917 20 C 3.984497 7.575433 9.555073 4.800180 6.068912 21 C 4.696625 8.645698 10.900878 6.118338 7.059374 22 C 6.071652 9.877662 11.715102 7.006946 7.970170 23 C 6.755329 10.156831 11.316816 6.807267 8.011757 24 C 6.293538 9.271088 10.029342 5.656157 7.156287 25 C 4.977572 7.949320 9.075313 4.518666 6.132591 26 C 5.240895 2.369222 3.620487 2.355819 2.961577 27 C 6.417439 3.620973 2.346366 2.650667 3.586559 28 C 7.575786 4.072179 1.343947 4.036335 4.584166 29 C 7.802002 3.615414 2.349650 4.947076 5.053631 30 C 6.869158 2.344334 3.607736 4.795158 4.628940 31 C 5.549285 1.353449 4.062862 3.679164 3.618196 32 H 8.066238 6.860442 6.598669 4.739452 3.123442 33 H 6.731468 3.329382 4.888948 4.256052 2.134223 34 H 4.164958 4.768175 5.749197 0.974529 3.209947 35 H 2.834520 2.249449 6.202289 3.358482 4.122526 36 H 2.452788 7.156292 10.634274 6.078244 6.865019 37 H 4.417688 8.637355 11.406967 6.613925 7.305805 38 H 6.771035 10.732343 12.757192 8.027440 8.818974 39 H 7.120633 9.728971 9.893062 5.845968 7.486339 40 H 4.918573 7.346038 8.077793 3.670182 5.633812 41 H 6.582429 4.511668 2.585862 2.263386 3.717822 42 H 8.834460 4.505964 2.589252 5.990065 6.015991 43 H 7.292129 2.556657 4.508675 5.761252 5.358846 44 H 4.094514 2.295685 6.139018 3.359589 2.079094 45 H 3.531367 3.836734 6.740427 2.705690 2.048228 46 H 4.207415 4.672373 5.544381 2.582671 5.136406 47 H 3.481098 4.401131 6.593590 3.918722 5.940848 48 H 4.619292 3.528026 4.881548 3.307608 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481040 6.442450 0.000000 9 N 9.225241 11.340846 7.628540 0.000000 10 C 1.319571 1.359510 5.768983 10.034177 0.000000 11 C 2.201634 1.320710 5.661383 11.375645 2.088905 12 C 2.435626 3.602626 3.348286 10.005527 3.475080 13 C 3.281261 4.363711 2.969704 10.016197 4.256175 14 C 4.615484 5.856804 2.477410 10.048809 5.712245 15 C 5.708842 6.853220 3.164386 10.350690 6.722715 16 C 4.748335 6.427489 1.301726 8.885642 6.007460 17 C 6.098363 8.074285 2.308077 7.753210 7.415446 18 C 5.303438 7.402528 1.381215 6.860018 6.611346 19 C 8.298919 10.465955 6.487999 1.157935 9.189645 20 C 5.692387 7.917634 2.466479 5.385868 6.926833 21 C 6.609958 8.854375 3.731792 4.830899 7.808855 22 C 7.331537 9.585773 4.877074 3.508269 8.429423 23 C 7.242101 9.464635 5.082446 2.596090 8.247659 24 C 6.414507 8.593366 4.250727 3.508515 7.415134 25 C 5.583715 7.777344 2.869309 4.832063 6.710073 26 C 3.967606 4.256085 4.434066 11.371712 4.565339 27 C 4.310294 4.309772 5.216402 11.584439 4.639199 28 C 5.374089 4.839010 6.564864 12.913079 5.452603 29 C 6.066494 5.297395 7.223489 13.976966 6.131379 30 C 5.828465 5.249893 6.683811 13.809025 6.074976 31 C 4.846311 4.746996 5.348136 12.568724 5.339839 32 H 2.099642 2.152052 6.401843 9.771509 1.080743 33 H 3.229944 2.150831 6.134005 12.303634 3.150048 34 H 3.215899 4.977392 1.977848 8.181069 4.339021 35 H 5.108560 6.101125 3.321215 10.943588 6.142780 36 H 6.974725 8.973168 3.350915 7.706357 8.280822 37 H 6.980339 9.173997 4.068999 5.637113 8.203815 38 H 8.165802 10.403298 5.836392 3.487675 9.235987 39 H 6.665981 8.739764 4.893267 3.488173 7.545874 40 H 5.160485 7.247104 2.520739 5.647836 6.257335 41 H 4.110060 4.392310 4.984844 10.808154 4.448955 42 H 7.002970 6.004059 8.298573 14.987215 6.939153 43 H 6.625255 5.927547 7.431456 14.701548 6.848229 44 H 3.264337 3.970950 4.034992 10.905893 4.128838 45 H 2.521802 4.196689 2.733834 9.136843 3.756412 46 H 5.583600 6.871983 2.968329 9.612908 6.585088 47 H 6.623975 7.853686 3.464502 10.531351 7.699992 48 H 6.029583 6.830822 4.169391 11.308715 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339833 1.550134 0.000000 14 C 4.754950 2.547338 1.559958 0.000000 15 C 5.827339 3.914035 2.551062 1.534592 0.000000 16 C 5.435135 2.956871 2.518775 1.506668 2.483359 17 C 7.216337 4.762569 4.810563 3.914175 4.677904 18 C 6.681215 4.355769 4.268528 3.669723 4.344242 19 C 10.415430 8.933334 8.936721 8.922451 9.254794 20 C 7.408713 5.334203 5.287052 4.936521 5.475395 21 C 8.397862 6.367186 6.524123 6.143333 6.765176 22 C 9.284873 7.447063 7.593966 7.342798 7.879516 23 C 9.286083 7.636777 7.628234 7.536892 7.918300 24 C 8.403442 6.804563 6.607656 6.599927 6.859370 25 C 7.418900 5.607424 5.350681 5.237022 5.548729 26 C 3.205142 2.506589 1.523980 2.531173 3.006432 27 C 3.593361 3.568861 2.536984 3.623740 3.675333 28 C 4.221537 4.698873 3.806982 4.768854 4.683666 29 C 4.521244 5.054500 4.348131 5.121319 5.137270 30 C 4.213692 4.367949 3.843130 4.414486 4.679715 31 C 3.558013 3.090515 2.553822 3.112267 3.643411 32 H 3.132516 4.460998 5.181552 6.618918 7.568538 33 H 1.081515 2.856767 3.538026 4.810388 5.840127 34 H 4.350090 2.645663 1.931016 2.509194 3.071349 35 H 4.876544 2.762278 2.165303 1.092975 2.159884 36 H 8.138776 5.719106 5.868513 4.950108 5.679092 37 H 8.633178 6.514453 6.807178 6.304190 7.042463 38 H 10.123760 8.306761 8.554068 8.274225 8.860582 39 H 8.658441 7.269039 6.956805 7.080165 7.202037 40 H 6.865591 5.126974 4.638773 4.612716 4.771598 41 H 3.907201 3.820869 2.739721 3.875052 3.818982 42 H 5.344884 6.099526 5.431068 6.173098 6.106330 43 H 4.866576 5.044453 4.688200 5.085143 5.396903 44 H 2.735796 1.091203 2.188984 2.810394 4.234236 45 H 3.311975 1.091438 2.178579 2.765554 4.189093 46 H 6.001786 4.198312 2.769943 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812165 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608776 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715933 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765114 2.454976 2.421166 25 C 4.155723 3.758905 2.487245 3.722104 1.400458 26 C 3.861015 6.236305 5.758706 10.319300 6.777344 27 C 4.886683 7.252466 6.585220 10.595940 7.417488 28 C 6.136734 8.537701 7.935274 11.943179 8.798839 29 C 6.574814 8.974357 8.560526 12.967546 9.573610 30 C 5.854533 8.179456 7.946960 12.750063 9.092419 31 C 4.506646 6.814094 6.585689 11.490371 7.752080 32 H 6.803328 8.041389 7.145968 9.020263 7.254853 33 H 5.688023 7.593457 7.199356 11.311973 8.078386 34 H 2.488813 4.244438 3.228606 7.126982 3.829411 35 H 2.120834 4.259162 4.328745 9.803587 5.703633 36 H 3.488710 1.079882 2.209956 6.601546 2.936633 37 H 4.818121 2.734851 2.724670 4.588557 2.160833 38 H 6.861858 5.068372 4.649395 2.673600 3.405609 39 H 6.185303 5.879639 4.636446 2.673582 3.405819 40 H 3.776328 4.027457 2.685803 4.597540 2.150716 41 H 4.924845 7.180330 6.336994 9.863344 6.983870 42 H 7.639944 10.041099 9.638631 13.992602 10.647013 43 H 6.488372 8.720221 8.631105 13.624524 9.850644 44 H 3.342824 5.069576 4.941404 9.816855 6.063088 45 H 2.571800 3.923448 3.505983 8.053128 4.429664 46 H 2.756899 4.791140 4.174015 8.553736 5.068487 47 H 2.695051 4.494717 4.395793 9.426848 5.581158 48 H 3.437681 5.711740 5.399118 10.229177 6.520913 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038157 9.086508 9.048279 7.955097 6.740170 27 C 8.738875 9.656876 9.422239 8.215521 7.123196 28 C 10.120787 11.042755 10.790434 9.565360 8.493525 29 C 10.854712 11.875758 11.752159 10.585376 9.433400 30 C 10.305479 11.423925 11.461627 10.390994 9.153359 31 C 8.942548 10.082154 10.175546 9.153885 7.886941 32 H 8.055043 8.510678 8.220114 7.432388 6.915347 33 H 9.090191 10.064922 10.129788 9.235325 8.168633 34 H 5.154724 6.041334 5.872635 4.756451 3.573440 35 H 6.798239 8.069772 8.394585 7.545731 6.169670 36 H 2.924835 4.245393 5.261211 5.280066 4.283741 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326492 9.129825 8.761522 7.499731 6.508665 42 H 11.934005 12.945448 12.795720 11.609560 10.477818 43 H 11.013543 12.184045 12.307441 11.285927 10.016271 44 H 7.009729 8.170511 8.489851 7.732956 6.498082 45 H 5.365017 6.456322 6.741772 6.029305 4.846826 46 H 6.425275 7.410940 7.280222 6.125170 4.893783 47 H 6.780494 7.934164 8.075862 7.110725 5.798472 48 H 7.825607 8.926442 8.915824 7.805261 6.523444 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532957 5.462920 6.244230 7.014417 7.069458 33 H 3.045267 3.540202 3.908225 3.884747 3.429501 34 H 3.199720 3.616827 5.002712 5.884062 5.638950 35 H 2.743045 4.022255 4.969794 5.021809 4.066067 36 H 7.287362 8.326460 9.605255 10.008541 9.167169 37 H 8.326590 9.166111 10.530096 11.147943 10.474989 38 H 10.060462 10.675845 12.061964 12.863581 12.365137 39 H 8.191639 8.269819 9.571507 10.685941 10.631850 40 H 5.930649 6.197865 7.548654 8.540457 8.353492 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746684 3.990760 4.917887 4.969549 4.035286 45 H 3.457257 4.471178 5.688347 6.113845 5.417628 46 H 3.347392 3.694099 4.800139 5.516430 5.289823 47 H 4.007579 4.730949 5.656626 5.990080 5.435394 48 H 2.667838 3.178198 3.938671 4.280924 3.910816 31 32 33 34 35 31 C 0.000000 32 H 6.375669 0.000000 33 H 2.971783 4.165241 0.000000 34 H 4.434365 4.967802 4.926334 0.000000 35 H 2.796751 7.125198 4.719870 3.514825 0.000000 36 H 7.805892 8.862596 8.517804 5.285144 5.201969 37 H 9.093476 8.520018 9.255176 5.683767 6.805536 38 H 11.009749 9.279282 10.905184 7.065390 8.938866 39 H 9.467424 7.467723 9.521336 5.037077 8.088460 40 H 7.143374 6.521096 7.581788 2.782671 5.628299 41 H 3.371846 5.124649 4.129491 3.185817 4.516371 42 H 3.388286 7.772724 4.646762 6.937084 6.028558 43 H 2.134559 7.862653 3.941974 6.556738 4.534212 44 H 2.799885 5.165122 2.693950 3.631327 2.579790 45 H 4.099201 4.604729 3.798470 2.526327 3.094629 46 H 4.288386 7.320203 6.177617 2.623594 3.062939 47 H 4.441997 8.546108 6.759281 3.893387 2.514763 48 H 3.111576 7.776587 5.647243 3.725153 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304616 0.000000 38 H 4.709091 2.464153 0.000000 39 H 6.294485 4.960164 4.302347 0.000000 40 H 4.753783 4.298221 4.959740 2.479162 0.000000 41 H 8.257103 8.866400 10.171773 7.449310 5.535815 42 H 11.070753 12.231027 13.937616 11.671111 9.565546 43 H 9.656053 11.097358 13.092047 11.581031 9.260699 44 H 5.955576 7.009249 8.973128 8.261346 6.070380 45 H 4.829145 5.474900 7.277778 6.601025 4.538367 46 H 5.804346 6.860907 8.438137 6.353303 4.009194 47 H 5.388501 6.968770 8.867422 7.527499 5.133051 48 H 6.710703 8.105406 9.918137 8.070753 5.680628 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485103 5.966868 4.506956 0.000000 45 H 4.552399 7.169271 6.066821 1.778052 0.000000 46 H 3.522590 6.479417 6.126618 4.755407 4.377776 47 H 4.895922 6.910541 6.020037 4.915175 4.848630 48 H 3.518319 5.183451 4.621821 4.442186 4.752204 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722483 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8908193652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000037 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000024 -0.000016 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000226 -0.000002766 -0.000001193 2 9 -0.000000950 -0.000001341 -0.000000289 3 9 0.000001084 0.000002853 0.000000857 4 8 0.000000514 0.000000840 0.000000270 5 7 -0.000002053 0.000000890 0.000000601 6 7 -0.000001828 0.000001151 0.000001239 7 7 -0.000003080 0.000002119 0.000001713 8 7 0.000000592 -0.000001127 -0.000000599 9 7 0.000001269 0.000001184 0.000000162 10 6 -0.000002621 0.000002351 0.000001540 11 6 -0.000002405 0.000001346 0.000001250 12 6 -0.000001559 -0.000000424 0.000000283 13 6 -0.000000131 0.000000037 0.000000065 14 6 0.000000513 -0.000001121 -0.000000593 15 6 0.000001887 -0.000000837 -0.000000838 16 6 0.000000244 -0.000001401 -0.000000810 17 6 0.000000141 -0.000002564 -0.000001138 18 6 0.000000437 -0.000001515 -0.000000601 19 6 0.000001140 0.000000844 -0.000000035 20 6 0.000000635 -0.000000909 -0.000000544 21 6 0.000000240 -0.000001346 -0.000000638 22 6 0.000000374 -0.000000858 -0.000000447 23 6 0.000000928 0.000000210 -0.000000181 24 6 0.000001377 0.000000686 -0.000000101 25 6 0.000001202 0.000000116 -0.000000252 26 6 0.000000020 0.000000451 0.000000179 27 6 0.000000538 0.000001468 0.000000434 28 6 0.000000438 0.000001833 0.000000683 29 6 0.000000065 0.000001172 0.000000433 30 6 -0.000000435 0.000000068 0.000000151 31 6 -0.000000516 -0.000000265 0.000000038 32 1 -0.000002810 0.000002904 0.000001977 33 1 -0.000002534 0.000000772 0.000001126 34 1 0.000000444 0.000000524 0.000000069 35 1 0.000000076 -0.000001822 -0.000000792 36 1 0.000000050 -0.000003260 -0.000001349 37 1 -0.000000233 -0.000002210 -0.000000833 38 1 0.000000065 -0.000001249 -0.000000537 39 1 0.000001821 0.000001533 0.000000131 40 1 0.000001529 0.000000552 -0.000000191 41 1 0.000000843 0.000002023 0.000000587 42 1 0.000000102 0.000001473 0.000000576 43 1 -0.000000829 -0.000000482 0.000000028 44 1 -0.000001869 -0.000000964 0.000000161 45 1 -0.000001415 -0.000000474 0.000000216 46 1 0.000002248 -0.000000209 -0.000000703 47 1 0.000002282 -0.000001619 -0.000001313 48 1 0.000001943 -0.000000636 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000092 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= -7.00D-11 DEPred=-2.98D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.51537108D-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: 0.27961 0.72039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 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-3.13386 0.00000 -0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 -0.00000 -0.00000 -3.11097 D102 0.02606 -0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 -0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.441453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963013 7.947846 6.665238 2 9 0 -2.011085 10.803286 2.889615 3 9 0 2.350937 9.528683 -0.056989 4 8 0 1.107018 8.410707 4.442777 5 7 0 1.133987 11.171134 5.057316 6 7 0 2.182985 10.901985 5.860186 7 7 0 2.700875 12.556654 4.412163 8 7 0 -0.483136 7.355952 6.490742 9 7 0 3.712751 4.224446 12.038969 10 6 0 3.095334 11.756960 5.438398 11 6 0 1.461326 12.153722 4.198995 12 6 0 -0.086782 10.393100 5.138054 13 6 0 -0.044951 9.172884 4.182942 14 6 0 -1.330279 8.308142 4.366305 15 6 0 -1.303725 7.079559 3.447148 16 6 0 -1.463337 7.861027 5.798936 17 6 0 -2.194663 7.256156 8.036037 18 6 0 -0.876017 7.013164 7.769764 19 6 0 2.938078 4.697805 11.320201 20 6 0 0.107445 6.424293 8.696811 21 6 0 -0.143012 6.371709 10.074296 22 6 0 0.779588 5.803395 10.938320 23 6 0 1.975737 5.285377 10.427481 24 6 0 2.242368 5.339972 9.055137 25 6 0 1.310127 5.907376 8.199180 26 6 0 0.061345 9.664370 2.744312 27 6 0 1.175574 9.352827 1.966136 28 6 0 1.266267 9.841962 0.672080 29 6 0 0.287217 10.640512 0.103484 30 6 0 -0.829292 10.957345 0.870820 31 6 0 -0.919824 10.467435 2.162857 32 1 0 4.075947 11.809908 5.889618 33 1 0 0.773192 12.537897 3.458349 34 1 0 0.973111 7.974699 5.303980 35 1 0 -2.195468 8.928505 4.118932 36 1 0 -2.751163 7.051751 8.938628 37 1 0 -1.057101 6.792198 10.479415 38 1 0 0.584364 5.765824 12.003946 39 1 0 3.171325 4.937218 8.667595 40 1 0 1.505751 5.947135 7.133916 41 1 0 1.965757 8.735909 2.374025 42 1 0 0.400659 11.001986 -0.911401 43 1 0 -1.628459 11.578192 0.483454 44 1 0 -0.935174 11.038184 4.903918 45 1 0 -0.171142 10.053151 6.171764 46 1 0 -0.415880 6.478991 3.655740 47 1 0 -2.191666 6.465495 3.611394 48 1 0 -1.283258 7.386181 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828564 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660336 4.226029 4.800531 0.000000 5 N 5.455310 3.837410 5.507697 2.828134 0.000000 6 N 5.988016 5.140453 6.076769 3.061572 1.348124 7 N 7.641799 5.253096 5.409656 4.441868 2.188842 8 N 2.555499 5.214102 7.458251 2.799154 4.384679 9 N 9.343796 12.639387 13.277864 9.056310 10.180863 10 C 7.260720 5.786303 5.976505 4.017719 2.082138 11 C 6.583808 3.949151 5.078940 3.767642 1.345119 12 C 4.072378 2.987754 5.803288 2.416288 1.449873 13 C 4.022139 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882738 2.440653 3.840160 15 C 3.723340 3.831103 5.624388 2.928296 5.027531 16 C 1.734083 4.173855 7.184818 2.957709 4.272341 17 C 1.716941 6.253118 9.556355 5.014539 5.939675 18 C 2.539520 6.282457 8.831711 4.117572 5.355950 19 C 8.188670 11.525880 12.374271 8.027290 9.185993 20 C 3.984497 7.575440 9.555078 4.800187 6.068955 21 C 4.696626 8.645705 10.900881 6.118341 7.059412 22 C 6.071652 9.877673 11.715107 7.006951 7.970221 23 C 6.755329 10.156845 11.316825 6.807279 8.011826 24 C 6.293538 9.271102 10.029353 5.656173 7.156363 25 C 4.977572 7.949331 9.075322 4.518681 6.132657 26 C 5.240884 2.369222 3.620487 2.355820 2.961568 27 C 6.417432 3.620973 2.346366 2.650668 3.586553 28 C 7.575779 4.072179 1.343947 4.036336 4.584156 29 C 7.801991 3.615414 2.349650 4.947077 5.053616 30 C 6.869143 2.344334 3.607736 4.795158 4.628922 31 C 5.549268 1.353449 4.062862 3.679165 3.618179 32 H 8.066230 6.860413 6.598620 4.739457 3.123442 33 H 6.731413 3.329344 4.888992 4.256082 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209972 35 H 2.834518 2.249450 6.202283 3.358482 4.122525 36 H 2.452788 7.156276 10.634272 6.078240 6.865004 37 H 4.417689 8.637360 11.406967 6.613924 7.305827 38 H 6.771035 10.732354 12.757196 8.027444 8.819022 39 H 7.120633 9.728987 9.893076 5.845988 7.486426 40 H 4.918572 7.346049 8.077805 3.670205 5.633883 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834450 4.505964 2.589252 5.990066 6.015975 43 H 7.292112 2.556656 4.508675 5.761253 5.358826 44 H 4.094455 2.295687 6.139032 3.359589 2.079094 45 H 3.531341 3.836743 6.740423 2.705681 2.048229 46 H 4.207434 4.672383 5.544390 2.582668 5.136410 47 H 3.481135 4.401137 6.593587 3.918720 5.940849 48 H 4.619313 3.528040 4.881541 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481089 6.442494 0.000000 9 N 9.225350 11.340977 7.628540 0.000000 10 C 1.319571 1.359510 5.769034 10.034317 0.000000 11 C 2.201634 1.320710 5.661417 11.375743 2.088905 12 C 2.435627 3.602626 3.348303 10.005567 3.475080 13 C 3.281255 4.363714 2.969713 10.016213 4.256173 14 C 4.615488 5.856805 2.477408 10.048806 5.712249 15 C 5.708839 6.853222 3.164367 10.350656 6.722714 16 C 4.748351 6.427497 1.301726 8.885641 6.007476 17 C 6.098377 8.074282 2.308077 7.753210 7.415459 18 C 5.303481 7.402562 1.381215 6.860018 6.611391 19 C 8.299023 10.466077 6.487998 1.157935 9.189777 20 C 5.692455 7.917699 2.466479 5.385868 6.926910 21 C 6.610022 8.854433 3.731793 4.830899 7.808928 22 C 7.331616 9.585853 4.877074 3.508269 8.429517 23 C 7.242198 9.464742 5.082445 2.596090 8.247777 24 C 6.414611 8.593482 4.250726 3.508515 7.415260 25 C 5.583806 7.777440 2.869307 4.832063 6.710180 26 C 3.967583 4.256072 4.434072 11.371728 4.565317 27 C 4.310266 4.309768 5.216406 11.584452 4.639174 28 C 5.374055 4.838995 6.564868 12.913092 5.452568 29 C 6.066459 5.297364 7.223493 13.976981 6.131337 30 C 5.828435 5.249855 6.683815 13.809042 6.074936 31 C 4.846287 4.746965 5.348141 12.568741 5.339807 32 H 2.099642 2.152052 6.401900 9.771677 1.080743 33 H 3.229944 2.150831 6.134030 12.303719 3.150047 34 H 3.215924 4.977432 1.977854 8.181081 4.339055 35 H 5.108565 6.101117 3.321218 10.943592 6.142779 36 H 6.974734 8.973158 3.350915 7.706357 8.280829 37 H 6.980386 9.174034 4.069001 5.637113 8.203868 38 H 8.165877 10.403373 5.836393 3.487675 9.236077 39 H 6.666094 8.739899 4.893266 3.488172 7.546017 40 H 5.160579 7.247207 2.520736 5.647836 6.257445 41 H 4.110036 4.392323 4.984849 10.808165 4.448941 42 H 7.002933 6.004025 8.298577 14.987230 6.939107 43 H 6.625225 5.927501 7.431459 14.701565 6.848186 44 H 3.264340 3.970948 4.034995 10.905924 4.128838 45 H 2.521807 4.196690 2.733856 9.136877 3.756415 46 H 5.583598 6.871996 2.968302 9.612861 6.585093 47 H 6.623977 7.853687 3.464481 10.531308 7.699994 48 H 6.029570 6.830816 4.169374 11.308678 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339839 1.550134 0.000000 14 C 4.754949 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956867 2.518774 1.506667 2.483359 17 C 7.216322 4.762550 4.810556 3.914175 4.677911 18 C 6.681235 4.355773 4.268531 3.669721 4.344232 19 C 10.415521 8.933370 8.936737 8.922448 9.254761 20 C 7.408759 5.334221 5.287060 4.936520 5.475375 21 C 8.397901 6.367200 6.524129 6.143333 6.765160 22 C 9.284930 7.447085 7.593975 7.342798 7.879495 23 C 9.286163 7.636809 7.628248 7.536890 7.918270 24 C 8.403531 6.804600 6.607672 6.599923 6.859335 25 C 7.418974 5.607456 5.350696 5.237018 5.548697 26 C 3.205140 2.506589 1.523980 2.531173 3.006434 27 C 3.593373 3.568862 2.536984 3.623739 3.675333 28 C 4.221542 4.698874 3.806982 4.768853 4.683667 29 C 4.521233 5.054502 4.348131 5.121317 5.137274 30 C 4.213668 4.367949 3.843130 4.414486 4.679721 31 C 3.557991 3.090515 2.553822 3.112266 3.643417 32 H 3.132516 4.460998 5.181548 6.618922 7.568536 33 H 1.081515 2.856767 3.538036 4.810385 5.840134 34 H 4.350125 2.645670 1.931017 2.509188 3.071332 35 H 4.876534 2.762283 2.165304 1.092975 2.159884 36 H 8.138753 5.719082 5.868504 4.950108 5.679102 37 H 8.633198 6.514458 6.807180 6.304192 7.042455 38 H 10.123812 8.306780 8.554076 8.274225 8.860563 39 H 8.658546 7.269083 6.956825 7.080160 7.201997 40 H 6.865672 5.127009 4.638791 4.612710 4.771561 41 H 3.907225 3.820870 2.739721 3.875051 3.818979 42 H 5.344872 6.099528 5.431069 6.173096 6.106333 43 H 4.866544 5.044454 4.688199 5.085142 5.396910 44 H 2.735792 1.091203 2.188983 2.810385 4.234232 45 H 3.311974 1.091438 2.178579 2.765563 4.189096 46 H 6.001800 4.198310 2.769944 2.164907 1.091999 47 H 6.785687 4.710340 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319314 6.777350 27 C 4.886683 7.252463 6.585222 10.595952 7.417493 28 C 6.136733 8.537698 7.935276 11.943191 8.798844 29 C 6.574812 8.974352 8.560527 12.967559 9.573615 30 C 5.854530 8.179448 7.946960 12.750078 9.092425 31 C 4.506643 6.814085 6.585690 11.490387 7.752086 32 H 6.803349 8.041413 7.146023 9.020421 7.254943 33 H 5.688015 7.593429 7.199365 11.312050 8.078419 34 H 2.488811 4.244435 3.228608 7.126994 3.829418 35 H 2.120834 4.259162 4.328748 9.803591 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924847 7.180330 6.336996 9.863354 6.983876 42 H 7.639942 10.041094 9.638631 13.992615 10.647018 43 H 6.488368 8.720211 8.631104 13.624539 9.850649 44 H 3.342804 5.069538 4.941392 9.816882 6.063092 45 H 2.571804 3.923433 3.505991 8.053160 4.429683 46 H 2.756896 4.791143 4.173998 8.553690 5.068457 47 H 2.695053 4.494732 4.395784 9.426808 5.581136 48 H 3.437681 5.711746 5.399109 10.229142 6.520893 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038162 9.086516 9.048291 7.955111 6.740181 27 C 8.738879 9.656882 9.422249 8.215534 7.123207 28 C 10.120790 11.042761 10.790444 9.565372 8.493535 29 C 10.854717 11.875766 11.752170 10.585388 9.433410 30 C 10.305485 11.423934 11.461640 10.391007 9.153369 31 C 8.942554 10.082163 10.175559 9.153898 7.886952 32 H 8.055132 8.510792 8.220254 7.432536 6.915469 33 H 9.090217 10.064965 10.129854 9.235401 8.168695 34 H 5.154728 6.041341 5.872646 4.756467 3.573455 35 H 6.798246 8.069778 8.394589 7.545732 6.169671 36 H 2.924833 4.245393 5.261211 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326495 9.129829 8.761531 7.499744 6.508677 42 H 11.934009 12.945455 12.795731 11.609572 10.477827 43 H 11.013549 12.184055 12.307454 11.285940 10.016280 44 H 7.009730 8.170522 8.489873 7.732982 6.498101 45 H 5.365031 6.456343 6.741801 6.029339 4.846857 46 H 6.425249 7.410907 7.280180 6.125123 4.893740 47 H 6.780478 7.934140 8.075826 7.110682 5.798434 48 H 7.825592 8.926421 8.915793 7.805225 6.523413 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532930 5.462886 6.244183 7.014365 7.069411 33 H 3.045280 3.540237 3.908258 3.884761 3.429491 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969788 5.021804 4.066062 36 H 7.287355 8.326456 9.605251 10.008533 9.167158 37 H 8.326591 9.166111 10.530097 11.147945 10.474992 38 H 10.060469 10.675850 12.061969 12.863588 12.365146 39 H 8.191656 8.269836 9.571522 10.685956 10.631866 40 H 5.930663 6.197879 7.548666 8.540468 8.353502 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746692 3.990771 4.917901 4.969563 4.035298 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347400 3.694107 4.800148 5.516442 5.289835 47 H 4.007579 4.730948 5.656624 5.990080 5.435396 48 H 2.667839 3.178192 3.938667 4.280927 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375634 0.000000 33 H 2.971770 4.165240 0.000000 34 H 4.434365 4.967836 4.926368 0.000000 35 H 2.796748 7.125199 4.719854 3.514822 0.000000 36 H 7.805880 8.862615 8.517765 5.285141 5.201968 37 H 9.093479 8.520085 9.255182 5.683766 6.805545 38 H 11.009758 9.279392 10.905222 7.065394 8.938874 39 H 9.467440 7.467889 9.521429 5.037096 8.088459 40 H 7.143385 6.521218 7.581858 2.782693 5.628296 41 H 3.371846 5.124624 4.129537 3.185816 4.516368 42 H 3.388286 7.772666 4.646775 6.937084 6.028552 43 H 2.134558 7.862604 3.941949 6.556737 4.534208 44 H 2.799894 5.165123 2.693942 3.631328 2.579785 45 H 4.099206 4.604733 3.798466 2.526326 3.094648 46 H 4.288397 7.320205 6.177637 2.623573 3.062939 47 H 4.441999 8.546112 6.759280 3.893373 2.514761 48 H 3.111584 7.776570 5.647250 3.725134 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479162 0.000000 41 H 8.257102 8.866399 10.171776 7.449327 5.535831 42 H 11.070745 12.231029 13.937623 11.671125 9.565556 43 H 9.656040 11.097362 13.092057 11.581046 9.260708 44 H 5.955531 7.009239 8.973137 8.261379 6.070402 45 H 4.829125 5.474907 7.277796 6.601063 4.538399 46 H 5.804352 6.860890 8.438107 6.353251 4.009145 47 H 5.388521 6.968765 8.867402 7.527448 5.133006 48 H 6.710713 8.105400 9.918119 8.070710 5.680590 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485112 5.966883 4.506967 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522594 6.479429 6.126631 4.755403 4.377772 47 H 4.895919 6.910540 6.020040 4.915168 4.848637 48 H 3.518307 5.183454 4.621832 4.442188 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8900222061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000045 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000002969 -0.000001220 2 9 -0.000000994 -0.000001312 -0.000000230 3 9 0.000000992 0.000002859 0.000000917 4 8 0.000000359 0.000000849 0.000000246 5 7 -0.000001965 0.000000668 0.000000913 6 7 -0.000002120 0.000001494 0.000001135 7 7 -0.000002865 0.000002122 0.000001695 8 7 0.000000641 -0.000000807 -0.000000509 9 7 0.000001337 0.000001259 0.000000197 10 6 -0.000002565 0.000002176 0.000001658 11 6 -0.000002512 0.000001238 0.000001134 12 6 -0.000001404 -0.000000197 0.000000286 13 6 -0.000000032 -0.000000050 -0.000000024 14 6 0.000000458 -0.000001083 -0.000000622 15 6 0.000001886 -0.000000881 -0.000000879 16 6 0.000000497 -0.000001548 -0.000000765 17 6 0.000000202 -0.000002647 -0.000001144 18 6 0.000000453 -0.000001499 -0.000000759 19 6 0.000001117 0.000000773 -0.000000016 20 6 0.000000610 -0.000000920 -0.000000572 21 6 0.000000198 -0.000001420 -0.000000656 22 6 0.000000374 -0.000000887 -0.000000421 23 6 0.000000960 0.000000227 -0.000000189 24 6 0.000001434 0.000000729 -0.000000084 25 6 0.000001136 0.000000197 -0.000000263 26 6 -0.000000077 0.000000379 0.000000218 27 6 0.000000449 0.000001479 0.000000460 28 6 0.000000589 0.000001815 0.000000554 29 6 0.000000034 0.000001151 0.000000507 30 6 -0.000000451 0.000000109 0.000000124 31 6 -0.000000418 -0.000000300 0.000000038 32 1 -0.000002797 0.000002920 0.000001983 33 1 -0.000002623 0.000000790 0.000001023 34 1 0.000000531 0.000000528 0.000000094 35 1 0.000000116 -0.000001750 -0.000000750 36 1 0.000000023 -0.000003263 -0.000001350 37 1 -0.000000274 -0.000002261 -0.000000859 38 1 0.000000058 -0.000001266 -0.000000547 39 1 0.000001824 0.000001591 0.000000146 40 1 0.000001519 0.000000584 -0.000000185 41 1 0.000000866 0.000001986 0.000000585 42 1 0.000000116 0.000001487 0.000000570 43 1 -0.000000797 -0.000000464 0.000000035 44 1 -0.000001826 -0.000000876 0.000000131 45 1 -0.000001484 -0.000000589 0.000000158 46 1 0.000002237 -0.000000206 -0.000000706 47 1 0.000002261 -0.000001619 -0.000001284 48 1 0.000001919 -0.000000593 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000039 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= -1.36D-12 DEPred=-7.44D-11 R= 1.83D-02 Trust test= 1.83D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.41619042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77037 0.22963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 -0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 -0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 -0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 -0.00000 0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 0.00000 -0.00000 0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 -0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90228 0.00000 0.00000 -0.00000 0.00000 1.90228 A17 1.85976 0.00000 -0.00000 0.00000 -0.00000 1.85976 A18 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86736 0.00000 -0.00000 0.00000 0.00000 1.86736 A24 1.91952 0.00000 -0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 0.00000 1.92734 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 -0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 -0.00000 0.00000 -0.00000 1.88992 A33 1.91767 0.00000 -0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 -0.00000 0.00000 -0.00000 1.89380 A39 1.98793 0.00000 -0.00000 0.00000 -0.00000 1.98793 A40 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 -0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 -0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 -0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 -0.00000 0.00000 2.07960 A54 2.08634 -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 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.360897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947832 6.665232 2 9 0 -2.011085 10.803291 2.889619 3 9 0 2.350931 9.528683 -0.056992 4 8 0 1.107015 8.410702 4.442774 5 7 0 1.133991 11.171125 5.057321 6 7 0 2.182985 10.901972 5.860196 7 7 0 2.700889 12.556637 4.412174 8 7 0 -0.483138 7.355953 6.490740 9 7 0 3.712760 4.224472 12.038972 10 6 0 3.095340 11.756942 5.438411 11 6 0 1.461339 12.153711 4.199001 12 6 0 -0.086781 10.393097 5.138055 13 6 0 -0.044953 9.172882 4.182941 14 6 0 -1.330283 8.308142 4.366303 15 6 0 -1.303732 7.079561 3.447143 16 6 0 -1.463340 7.861024 5.798932 17 6 0 -2.194667 7.256144 8.036030 18 6 0 -0.876019 7.013160 7.769760 19 6 0 2.938085 4.697826 11.320203 20 6 0 0.107445 6.424294 8.696809 21 6 0 -0.143014 6.371710 10.074293 22 6 0 0.779588 5.803402 10.938319 23 6 0 1.975742 5.285391 10.427481 24 6 0 2.242374 5.339987 9.055138 25 6 0 1.310130 5.907385 8.199179 26 6 0 0.061343 9.664371 2.744311 27 6 0 1.175570 9.352826 1.966134 28 6 0 1.266263 9.841963 0.672078 29 6 0 0.287214 10.640516 0.103485 30 6 0 -0.829293 10.957351 0.870823 31 6 0 -0.919825 10.467438 2.162859 32 1 0 4.075951 11.809885 5.889635 33 1 0 0.773210 12.537888 3.458352 34 1 0 0.973108 7.974695 5.303978 35 1 0 -2.195471 8.928507 4.118932 36 1 0 -2.751168 7.051734 8.938621 37 1 0 -1.057106 6.792193 10.479411 38 1 0 0.584364 5.765830 12.003945 39 1 0 3.171334 4.937238 8.667597 40 1 0 1.505755 5.947145 7.133915 41 1 0 1.965751 8.735905 2.374021 42 1 0 0.400656 11.001992 -0.911399 43 1 0 -1.628458 11.578201 0.483459 44 1 0 -0.935170 11.038185 4.903918 45 1 0 -0.171145 10.053146 6.171764 46 1 0 -0.415887 6.478991 3.655732 47 1 0 -2.191673 6.465498 3.611389 48 1 0 -1.283267 7.386187 2.398969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828569 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660337 4.226028 4.800531 0.000000 5 N 5.455317 3.837413 5.507699 2.828132 0.000000 6 N 5.988020 5.140455 6.076778 3.061572 1.348124 7 N 7.641807 5.253103 5.409660 4.441863 2.188842 8 N 2.555499 5.214100 7.458250 2.799151 4.384671 9 N 9.343796 12.639380 13.277860 9.056305 10.180839 10 C 7.260725 5.786308 5.976515 4.017717 2.082139 11 C 6.583818 3.949157 5.078939 3.767637 1.345119 12 C 4.072387 2.987753 5.803289 2.416289 1.449873 13 C 4.022142 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840160 15 C 3.723335 3.831103 5.624386 2.928296 5.027530 16 C 1.734084 4.173855 7.184817 2.957708 4.272340 17 C 1.716941 6.253120 9.556354 5.014539 5.939677 18 C 2.539520 6.282455 8.831710 4.117571 5.355944 19 C 8.188671 11.525873 12.374267 8.027285 9.185971 20 C 3.984497 7.575437 9.555076 4.800185 6.068944 21 C 4.696626 8.645702 10.900880 6.118339 7.059401 22 C 6.071652 9.877668 11.715105 7.006949 7.970207 23 C 6.755329 10.156839 11.316822 6.807274 8.011806 24 C 6.293538 9.271097 10.029350 5.656168 7.156342 25 C 4.977572 7.949327 9.075320 4.518677 6.132639 26 C 5.240886 2.369221 3.620487 2.355820 2.961570 27 C 6.417433 3.620973 2.346366 2.650668 3.586555 28 C 7.575780 4.072179 1.343947 4.036336 4.584159 29 C 7.801993 3.615414 2.349650 4.947077 5.053619 30 C 6.869146 2.344334 3.607736 4.795158 4.628925 31 C 5.549272 1.353449 4.062862 3.679165 3.618182 32 H 8.066233 6.860418 6.598632 4.739455 3.123442 33 H 6.731426 3.329351 4.888984 4.256075 2.134223 34 H 4.164953 4.768175 5.749197 0.974528 3.209967 35 H 2.834519 2.249450 6.202283 3.358483 4.122527 36 H 2.452788 7.156279 10.634272 6.078241 6.865008 37 H 4.417689 8.637357 11.406966 6.613924 7.305821 38 H 6.771035 10.732349 12.757195 8.027442 8.819007 39 H 7.120634 9.728981 9.893072 5.845982 7.486402 40 H 4.918572 7.346045 8.077802 3.670198 5.633864 41 H 6.582425 4.511668 2.585862 2.263387 3.717825 42 H 8.834451 4.505964 2.589252 5.990066 6.015979 43 H 7.292115 2.556657 4.508675 5.761253 5.358829 44 H 4.094470 2.295685 6.139029 3.359589 2.079094 45 H 3.531348 3.836739 6.740425 2.705683 2.048228 46 H 4.207429 4.672382 5.544386 2.582668 5.136409 47 H 3.481127 4.401137 6.593585 3.918720 5.940849 48 H 4.619308 3.528039 4.881540 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481077 6.442483 0.000000 9 N 9.225318 11.340940 7.628539 0.000000 10 C 1.319571 1.359510 5.769021 10.034277 0.000000 11 C 2.201634 1.320710 5.661409 11.375715 2.088905 12 C 2.435627 3.602626 3.348298 10.005554 3.475080 13 C 3.281256 4.363713 2.969710 10.016207 4.256173 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853221 3.164372 10.350664 6.722713 16 C 4.748347 6.427495 1.301726 8.885641 6.007472 17 C 6.098373 8.074283 2.308077 7.753211 7.415456 18 C 5.303470 7.402553 1.381215 6.860018 6.611380 19 C 8.298994 10.466043 6.487998 1.157935 9.189741 20 C 5.692437 7.917682 2.466479 5.385868 6.926890 21 C 6.610005 8.854418 3.731792 4.830899 7.808909 22 C 7.331594 9.585831 4.877074 3.508269 8.429492 23 C 7.242171 9.464713 5.082445 2.596090 8.247745 24 C 6.414582 8.593451 4.250726 3.508515 7.415226 25 C 5.583782 7.777415 2.869307 4.832063 6.710151 26 C 3.967588 4.256075 4.434070 11.371722 4.565322 27 C 4.310273 4.309770 5.216405 11.584447 4.639181 28 C 5.374063 4.839000 6.564866 12.913088 5.452576 29 C 6.066467 5.297371 7.223492 13.976976 6.131346 30 C 5.828441 5.249863 6.683814 13.809036 6.074944 31 C 4.846292 4.746971 5.348139 12.568734 5.339813 32 H 2.099642 2.152052 6.401886 9.771630 1.080743 33 H 3.229944 2.150831 6.134023 12.303694 3.150048 34 H 3.215918 4.977423 1.977852 8.181077 4.339047 35 H 5.108565 6.101119 3.321217 10.943590 6.142780 36 H 6.974732 8.973160 3.350915 7.706358 8.280827 37 H 6.980374 9.174024 4.069000 5.637113 8.203854 38 H 8.165856 10.403352 5.836393 3.487675 9.236052 39 H 6.666063 8.739863 4.893266 3.488173 7.545978 40 H 5.160554 7.247180 2.520736 5.647836 6.257416 41 H 4.110043 4.392322 4.984847 10.808161 4.448945 42 H 7.002941 6.004033 8.298575 14.987225 6.939117 43 H 6.625231 5.927511 7.431458 14.701559 6.848195 44 H 3.264339 3.970949 4.034994 10.905913 4.128838 45 H 2.521806 4.196690 2.733851 9.136865 3.756415 46 H 5.583597 6.871992 2.968309 9.612872 6.585091 47 H 6.623976 7.853687 3.464486 10.531320 7.699993 48 H 6.029572 6.830816 4.169378 11.308687 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547339 1.559959 0.000000 15 C 5.827341 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956868 2.518774 1.506667 2.483359 17 C 7.216325 4.762554 4.810557 3.914175 4.677909 18 C 6.681230 4.355771 4.268530 3.669722 4.344234 19 C 10.415495 8.933358 8.936731 8.922448 9.254769 20 C 7.408747 5.334215 5.287057 4.936520 5.475380 21 C 8.397890 6.367195 6.524126 6.143333 6.765164 22 C 9.284914 7.447077 7.593972 7.342798 7.879500 23 C 9.286141 7.636799 7.628243 7.536890 7.918277 24 C 8.403507 6.804588 6.607667 6.599924 6.859343 25 C 7.418955 5.607446 5.350691 5.237018 5.548705 26 C 3.205141 2.506589 1.523979 2.531173 3.006433 27 C 3.593371 3.568862 2.536984 3.623738 3.675331 28 C 4.221542 4.698874 3.806982 4.768852 4.683665 29 C 4.521236 5.054501 4.348131 5.121317 5.137272 30 C 4.213673 4.367949 3.843129 4.414485 4.679720 31 C 3.557995 3.090514 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181548 6.618921 7.568535 33 H 1.081515 2.856767 3.538034 4.810386 5.840133 34 H 4.350117 2.645669 1.931017 2.509190 3.071335 35 H 4.876537 2.762283 2.165304 1.092975 2.159884 36 H 8.138758 5.719088 5.868506 4.950108 5.679100 37 H 8.633192 6.514455 6.807179 6.304191 7.042457 38 H 10.123797 8.306773 8.554072 8.274225 8.860567 39 H 8.658517 7.269070 6.956819 7.080161 7.202007 40 H 6.865651 5.126999 4.638785 4.612711 4.771570 41 H 3.907222 3.820871 2.739721 3.875050 3.818977 42 H 5.344875 6.099527 5.431068 6.173096 6.106332 43 H 4.866550 5.044453 4.688199 5.085142 5.396910 44 H 2.735793 1.091203 2.188984 2.810388 4.234234 45 H 3.311974 1.091438 2.178579 2.765561 4.189095 46 H 6.001797 4.198311 2.769944 2.164907 1.091999 47 H 6.785687 4.710341 3.502143 2.169614 1.092012 48 H 5.788114 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702088 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758706 10.319309 6.777348 27 C 4.886683 7.252463 6.585221 10.595947 7.417492 28 C 6.136732 8.537698 7.935275 11.943186 8.798842 29 C 6.574811 8.974352 8.560526 12.967554 9.573613 30 C 5.854530 8.179449 7.946959 12.750072 9.092422 31 C 4.506643 6.814087 6.585689 11.490381 7.752084 32 H 6.803344 8.041407 7.146010 9.020377 7.254920 33 H 5.688017 7.593435 7.199362 11.312028 8.078410 34 H 2.488811 4.244435 3.228607 7.126989 3.829415 35 H 2.120834 4.259162 4.328747 9.803589 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818123 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863351 6.983874 42 H 7.639942 10.041094 9.638631 13.992610 10.647016 43 H 6.488369 8.720213 8.631104 13.624533 9.850646 44 H 3.342809 5.069547 4.941394 9.816872 6.063090 45 H 2.571803 3.923437 3.505988 8.053149 4.429677 46 H 2.756897 4.791142 4.174002 8.553701 5.068464 47 H 2.695053 4.494729 4.395786 9.426819 5.581142 48 H 3.437681 5.711745 5.399111 10.229151 6.520898 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038160 9.086513 9.048286 7.955106 6.740178 27 C 8.738877 9.656879 9.422245 8.215529 7.123204 28 C 10.120789 11.042759 10.790440 9.565368 8.493532 29 C 10.854715 11.875763 11.752166 10.585384 9.433407 30 C 10.305482 11.423930 11.461635 10.391002 9.153366 31 C 8.942551 10.082159 10.175554 9.153894 7.886948 32 H 8.055109 8.510761 8.220216 7.432496 6.915437 33 H 9.090209 10.064952 10.129836 9.235380 8.168678 34 H 5.154726 6.041338 5.872642 4.756461 3.573450 35 H 6.798244 8.069777 8.394588 7.545732 6.169671 36 H 2.924834 4.245393 5.261212 5.280068 4.283742 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326494 9.129828 8.761528 7.499740 6.508674 42 H 11.934007 12.945452 12.795727 11.609568 10.477824 43 H 11.013546 12.184051 12.307449 11.285935 10.016277 44 H 7.009728 8.170517 8.489865 7.732974 6.498095 45 H 5.365026 6.456336 6.741791 6.029328 4.846847 46 H 6.425255 7.410915 7.280190 6.125134 4.893750 47 H 6.780483 7.934146 8.075836 7.110693 5.798443 48 H 7.825596 8.926426 8.915800 7.805233 6.523420 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532935 5.462894 6.244195 7.014377 7.069421 33 H 3.045277 3.540231 3.908252 3.884758 3.429493 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066063 36 H 7.287356 8.326456 9.605251 10.008534 9.167160 37 H 8.326590 9.166110 10.530096 11.147943 10.474990 38 H 10.060466 10.675847 12.061967 12.863585 12.365142 39 H 8.191650 8.269831 9.571517 10.685951 10.631861 40 H 5.930659 6.197875 7.548662 8.540465 8.353499 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917898 4.969560 4.035294 45 H 3.457257 4.471176 5.688346 6.113845 5.417630 46 H 3.347398 3.694104 4.800145 5.516439 5.289833 47 H 4.007579 4.730946 5.656623 5.990079 5.435395 48 H 2.667838 3.178191 3.938666 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375641 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967828 4.926360 0.000000 35 H 2.796749 7.125199 4.719858 3.514823 0.000000 36 H 7.805882 8.862611 8.517774 5.285141 5.201969 37 H 9.093477 8.520068 9.255179 5.683766 6.805543 38 H 11.009754 9.279363 10.905210 7.065392 8.938872 39 H 9.467434 7.467844 9.521403 5.037090 8.088459 40 H 7.143381 6.521186 7.581840 2.782687 5.628296 41 H 3.371846 5.124631 4.129529 3.185816 4.516368 42 H 3.388286 7.772680 4.646773 6.937084 6.028552 43 H 2.134559 7.862615 3.941954 6.556737 4.534208 44 H 2.799891 5.165123 2.693943 3.631328 2.579788 45 H 4.099204 4.604732 3.798467 2.526327 3.094645 46 H 4.288395 7.320203 6.177633 2.623576 3.062939 47 H 4.441999 8.546110 6.759280 3.893375 2.514761 48 H 3.111583 7.776573 5.647249 3.725137 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304613 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298221 4.959740 2.479162 0.000000 41 H 8.257102 8.866399 10.171775 7.449322 5.535826 42 H 11.070746 12.231027 13.937620 11.671121 9.565553 43 H 9.656042 11.097359 13.092053 11.581041 9.260705 44 H 5.955541 7.009240 8.973132 8.261369 6.070395 45 H 4.829129 5.474904 7.277789 6.601050 4.538390 46 H 5.804351 6.860894 8.438114 6.353263 4.009156 47 H 5.388517 6.968767 8.867408 7.527461 5.133017 48 H 6.710711 8.105401 9.918123 8.070720 5.680599 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966879 4.506964 0.000000 45 H 4.552395 7.169272 6.066825 1.778052 0.000000 46 H 3.522591 6.479426 6.126629 4.755405 4.377773 47 H 4.895917 6.910539 6.020040 4.915170 4.848636 48 H 3.518307 5.183452 4.621831 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358851 0.0722479 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903575718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000011 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2617 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000002885 -0.000001209 2 9 -0.000001001 -0.000001314 -0.000000278 3 9 0.000001023 0.000002871 0.000000895 4 8 0.000000409 0.000000868 0.000000243 5 7 -0.000001945 0.000000763 0.000000873 6 7 -0.000002080 0.000001374 0.000001070 7 7 -0.000002920 0.000002216 0.000001659 8 7 0.000000562 -0.000000947 -0.000000542 9 7 0.000001292 0.000001203 0.000000164 10 6 -0.000002615 0.000002196 0.000001703 11 6 -0.000002552 0.000001129 0.000001200 12 6 -0.000001373 -0.000000270 0.000000295 13 6 -0.000000093 -0.000000002 0.000000012 14 6 0.000000536 -0.000001107 -0.000000603 15 6 0.000001835 -0.000000876 -0.000000873 16 6 0.000000453 -0.000001539 -0.000000730 17 6 0.000000168 -0.000002608 -0.000001106 18 6 0.000000464 -0.000001469 -0.000000762 19 6 0.000001022 0.000000895 -0.000000104 20 6 0.000000624 -0.000000893 -0.000000559 21 6 0.000000217 -0.000001411 -0.000000611 22 6 0.000000478 -0.000000915 -0.000000494 23 6 0.000001014 0.000000171 -0.000000135 24 6 0.000001354 0.000000716 0.000000028 25 6 0.000001225 0.000000162 -0.000000264 26 6 -0.000000010 0.000000388 0.000000148 27 6 0.000000485 0.000001475 0.000000476 28 6 0.000000524 0.000001818 0.000000611 29 6 0.000000070 0.000001159 0.000000444 30 6 -0.000000456 0.000000081 0.000000166 31 6 -0.000000456 -0.000000286 0.000000023 32 1 -0.000002775 0.000002930 0.000001975 33 1 -0.000002559 0.000000805 0.000001052 34 1 0.000000496 0.000000558 0.000000082 35 1 0.000000119 -0.000001744 -0.000000747 36 1 0.000000034 -0.000003262 -0.000001343 37 1 -0.000000276 -0.000002234 -0.000000851 38 1 0.000000047 -0.000001261 -0.000000550 39 1 0.000001809 0.000001569 0.000000130 40 1 0.000001518 0.000000573 -0.000000196 41 1 0.000000854 0.000002020 0.000000589 42 1 0.000000110 0.000001477 0.000000575 43 1 -0.000000820 -0.000000476 0.000000029 44 1 -0.000001844 -0.000000909 0.000000136 45 1 -0.000001469 -0.000000563 0.000000173 46 1 0.000002243 -0.000000198 -0.000000706 47 1 0.000002268 -0.000001625 -0.000001298 48 1 0.000001932 -0.000000624 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000033 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= -4.91D-11 DEPred=-6.36D-12 R= 7.72D+00 Trust test= 7.72D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.33191311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -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 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.141256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963004 7.947871 6.665248 2 9 0 -2.011086 10.803278 2.889608 3 9 0 2.350946 9.528683 -0.056984 4 8 0 1.107024 8.410715 4.442783 5 7 0 1.133978 11.171147 5.057311 6 7 0 2.182982 10.902004 5.860176 7 7 0 2.700854 12.556680 4.412154 8 7 0 -0.483134 7.355949 6.490744 9 7 0 3.712737 4.224405 12.038961 10 6 0 3.095323 11.756986 5.438386 11 6 0 1.461307 12.153739 4.198991 12 6 0 -0.086785 10.393105 5.138052 13 6 0 -0.044948 9.172887 4.182944 14 6 0 -1.330274 8.308141 4.366307 15 6 0 -1.303713 7.079554 3.447156 16 6 0 -1.463332 7.861032 5.798939 17 6 0 -2.194655 7.256179 8.036046 18 6 0 -0.876013 7.013172 7.769769 19 6 0 2.938067 4.697774 11.320196 20 6 0 0.107446 6.424292 8.696814 21 6 0 -0.143006 6.371714 10.074300 22 6 0 0.779590 5.803391 10.938322 23 6 0 1.975732 5.285357 10.427479 24 6 0 2.242358 5.339946 9.055134 25 6 0 1.310121 5.907360 8.199179 26 6 0 0.061349 9.664369 2.744312 27 6 0 1.175580 9.352828 1.966139 28 6 0 1.266273 9.841960 0.672082 29 6 0 0.287221 10.640503 0.103481 30 6 0 -0.829291 10.957334 0.870814 31 6 0 -0.919823 10.467428 2.162853 32 1 0 4.075938 11.809940 5.889602 33 1 0 0.773167 12.537911 3.458349 34 1 0 0.973115 7.974704 5.303985 35 1 0 -2.195464 8.928500 4.118930 36 1 0 -2.751153 7.051784 8.938641 37 1 0 -1.057089 6.792214 10.479422 38 1 0 0.584370 5.765823 12.003948 39 1 0 3.171309 4.937180 8.667589 40 1 0 1.505741 5.947115 7.133914 41 1 0 1.965765 8.735915 2.374032 42 1 0 0.400663 11.001974 -0.911404 43 1 0 -1.628459 11.578177 0.483445 44 1 0 -0.935182 11.038183 4.903916 45 1 0 -0.171142 10.053158 6.171763 46 1 0 -0.415867 6.478990 3.655752 47 1 0 -2.191652 6.465488 3.611402 48 1 0 -1.283245 7.386172 2.398979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828556 0.000000 3 F 8.713520 5.416117 0.000000 4 O 4.660332 4.226029 4.800531 0.000000 5 N 5.455294 3.837407 5.507695 2.828137 0.000000 6 N 5.988005 5.140450 6.076759 3.061570 1.348124 7 N 7.641782 5.253089 5.409658 4.441876 2.188842 8 N 2.555499 5.214105 7.458252 2.799156 4.384691 9 N 9.343795 12.639398 13.277866 9.056316 10.180897 10 C 7.260707 5.786298 5.976497 4.017722 2.082138 11 C 6.583789 3.949145 5.078946 3.767650 1.345119 12 C 4.072362 2.987755 5.803288 2.416288 1.449873 13 C 4.022132 2.862969 4.883020 1.405511 2.479401 14 C 2.842662 2.978230 5.882738 2.440653 3.840160 15 C 3.723350 3.831104 5.624390 2.928296 5.027531 16 C 1.734083 4.173854 7.184819 2.957709 4.272341 17 C 1.716941 6.253114 9.556354 5.014536 5.939666 18 C 2.539520 6.282457 8.831711 4.117571 5.355955 19 C 8.188670 11.525889 12.374272 8.027295 9.186023 20 C 3.984497 7.575443 9.555078 4.800189 6.068969 21 C 4.696626 8.645709 10.900879 6.118340 7.059421 22 C 6.071652 9.877678 11.715106 7.006952 7.970237 23 C 6.755329 10.156853 11.316826 6.807283 8.011852 24 C 6.293538 9.271110 10.029356 5.656181 7.156395 25 C 4.977572 7.949337 9.075325 4.518688 6.132684 26 C 5.240879 2.369222 3.620487 2.355820 2.961566 27 C 6.417430 3.620973 2.346366 2.650668 3.586552 28 C 7.575777 4.072179 1.343947 4.036336 4.584155 29 C 7.801987 3.615414 2.349650 4.947077 5.053614 30 C 6.869138 2.344334 3.607736 4.795158 4.628919 31 C 5.549262 1.353449 4.062862 3.679165 3.618177 32 H 8.066220 6.860407 6.598607 4.739459 3.123442 33 H 6.731392 3.329337 4.889008 4.256092 2.134223 34 H 4.164947 4.768176 5.749196 0.974528 3.209980 35 H 2.834517 2.249449 6.202283 3.358483 4.122525 36 H 2.452788 7.156270 10.634271 6.078237 6.864992 37 H 4.417689 8.637361 11.406963 6.613920 7.305827 38 H 6.771035 10.732359 12.757194 8.027443 8.819034 39 H 7.120633 9.728997 9.893082 5.845999 7.486465 40 H 4.918572 7.346055 8.077810 3.670216 5.633915 41 H 6.582424 4.511668 2.585862 2.263387 3.717823 42 H 8.834447 4.505964 2.589252 5.990066 6.015973 43 H 7.292106 2.556656 4.508675 5.761253 5.358823 44 H 4.094433 2.295689 6.139035 3.359589 2.079094 45 H 3.531324 3.836746 6.740422 2.705679 2.048229 46 H 4.207444 4.672384 5.544393 2.582668 5.136411 47 H 3.481152 4.401137 6.593589 3.918720 5.940849 48 H 4.619323 3.528042 4.881542 3.307598 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481104 6.442508 0.000000 9 N 9.225392 11.341027 7.628539 0.000000 10 C 1.319571 1.359510 5.769050 10.034369 0.000000 11 C 2.201634 1.320710 5.661428 11.375782 2.088905 12 C 2.435627 3.602626 3.348310 10.005586 3.475080 13 C 3.281253 4.363716 2.969716 10.016221 4.256172 14 C 4.615488 5.856806 2.477407 10.048805 5.712249 15 C 5.708838 6.853224 3.164360 10.350641 6.722714 16 C 4.748354 6.427498 1.301726 8.885641 6.007479 17 C 6.098373 8.074274 2.308077 7.753210 7.415455 18 C 5.303490 7.402569 1.381215 6.860018 6.611401 19 C 8.299063 10.466122 6.487998 1.157935 9.189825 20 C 5.692475 7.917718 2.466479 5.385867 6.926932 21 C 6.610037 8.854447 3.731793 4.830898 7.808945 22 C 7.331639 9.585876 4.877075 3.508269 8.429544 23 C 7.242232 9.464780 5.082446 2.596090 8.247819 24 C 6.414652 8.593527 4.250726 3.508514 7.415309 25 C 5.583842 7.777477 2.869307 4.832063 6.710219 26 C 3.967577 4.256071 4.434074 11.371734 4.565312 27 C 4.310258 4.309770 5.216407 11.584456 4.639168 28 C 5.374046 4.838995 6.564869 12.913096 5.452559 29 C 6.066451 5.297360 7.223494 13.976987 6.131328 30 C 5.828428 5.249849 6.683817 13.809050 6.074928 31 C 4.846282 4.746960 5.348143 12.568749 5.339801 32 H 2.099642 2.152052 6.401916 9.771738 1.080743 33 H 3.229944 2.150831 6.134039 12.303754 3.150047 34 H 3.215931 4.977444 1.977856 8.181087 4.339066 35 H 5.108566 6.101115 3.321218 10.943593 6.142778 36 H 6.974728 8.973145 3.350915 7.706356 8.280821 37 H 6.980391 9.174036 4.069002 5.637113 8.203873 38 H 8.165896 10.403393 5.836394 3.487675 9.236099 39 H 6.666144 8.739956 4.893265 3.488172 7.546077 40 H 5.160619 7.247249 2.520735 5.647836 6.257490 41 H 4.110027 4.392328 4.984850 10.808168 4.448936 42 H 7.002924 6.004021 8.298577 14.987236 6.939097 43 H 6.625219 5.927493 7.431461 14.701574 6.848177 44 H 3.264341 3.970947 4.034999 10.905943 4.128838 45 H 2.521810 4.196690 2.733865 9.136897 3.756417 46 H 5.583596 6.872001 2.968293 9.612841 6.585095 47 H 6.623977 7.853689 3.464472 10.531288 7.699995 48 H 6.029567 6.830817 4.169368 11.308663 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339842 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827345 3.914034 2.551062 1.534591 0.000000 16 C 5.435135 2.956865 2.518774 1.506667 2.483359 17 C 7.216312 4.762540 4.810552 3.914175 4.677915 18 C 6.681239 4.355773 4.268531 3.669721 4.344228 19 C 10.415556 8.933388 8.936744 8.922447 9.254747 20 C 7.408773 5.334228 5.287062 4.936519 5.475368 21 C 8.397910 6.367204 6.524129 6.143333 6.765155 22 C 9.284947 7.447094 7.593978 7.342797 7.879487 23 C 9.286192 7.636825 7.628254 7.536889 7.918258 24 C 8.403567 6.804619 6.607680 6.599922 6.859320 25 C 7.419004 5.607472 5.350703 5.237016 5.548684 26 C 3.205142 2.506590 1.523980 2.531173 3.006435 27 C 3.593378 3.568862 2.536984 3.623739 3.675334 28 C 4.221546 4.698874 3.806982 4.768853 4.683668 29 C 4.521235 5.054502 4.348132 5.121317 5.137274 30 C 4.213666 4.367950 3.843130 4.414485 4.679721 31 C 3.557988 3.090516 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181547 6.618923 7.568536 33 H 1.081515 2.856766 3.538041 4.810385 5.840139 34 H 4.350136 2.645673 1.931017 2.509187 3.071327 35 H 4.876531 2.762283 2.165304 1.092975 2.159884 36 H 8.138738 5.719070 5.868499 4.950108 5.679108 37 H 8.633197 6.514455 6.807178 6.304192 7.042454 38 H 10.123826 8.306787 8.554077 8.274225 8.860556 39 H 8.658591 7.269107 6.956836 7.080159 7.201980 40 H 6.865707 5.127029 4.638800 4.612708 4.771545 41 H 3.907233 3.820870 2.739721 3.875051 3.818980 42 H 5.344873 6.099529 5.431069 6.173096 6.106334 43 H 4.866539 5.044455 4.688199 5.085141 5.396911 44 H 2.735790 1.091203 2.188983 2.810383 4.234231 45 H 3.311973 1.091439 2.178579 2.765564 4.189096 46 H 6.001806 4.198310 2.769945 2.164907 1.091999 47 H 6.785689 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224405 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227932 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438154 2.789778 24 C 5.539929 4.939390 3.765114 2.454975 2.421166 25 C 4.155722 3.758906 2.487246 3.722104 1.400458 26 C 3.861014 6.236296 5.758707 10.319320 6.777352 27 C 4.886684 7.252461 6.585222 10.595955 7.417494 28 C 6.136733 8.537696 7.935275 11.943194 8.798844 29 C 6.574811 8.974349 8.560527 12.967564 9.573616 30 C 5.854529 8.179445 7.946960 12.750085 9.092427 31 C 4.506643 6.814082 6.585690 11.490394 7.752089 32 H 6.803353 8.041411 7.146036 9.020477 7.254968 33 H 5.688013 7.593416 7.199367 11.312081 8.078431 34 H 2.488810 4.244432 3.228608 7.126998 3.829419 35 H 2.120834 4.259162 4.328748 9.803592 5.703637 36 H 3.488709 1.079882 2.209956 6.601545 2.936634 37 H 4.818124 2.734850 2.724671 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185301 5.879640 4.636446 2.673582 3.405819 40 H 3.776325 4.027458 2.685803 4.597539 2.150716 41 H 4.924847 7.180328 6.336996 9.863357 6.983876 42 H 7.639942 10.041092 9.638631 13.992619 10.647019 43 H 6.488367 8.720208 8.631104 13.624547 9.850651 44 H 3.342798 5.069523 4.941389 9.816898 6.063097 45 H 2.571803 3.923423 3.505992 8.053178 4.429691 46 H 2.756896 4.791147 4.173993 8.553672 5.068447 47 H 2.695053 4.494739 4.395780 9.426789 5.581126 48 H 3.437681 5.711750 5.399106 10.229129 6.520886 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086518 9.048296 7.955118 6.740187 27 C 8.738878 9.656882 9.422252 8.215539 7.123211 28 C 10.120789 11.042762 10.790446 9.565376 8.493538 29 C 10.854717 11.875768 11.752174 10.585393 9.433414 30 C 10.305486 11.423937 11.461645 10.391013 9.153373 31 C 8.942556 10.082167 10.175565 9.153905 7.886957 32 H 8.055152 8.510823 8.220302 7.432591 6.915514 33 H 9.090224 10.064979 10.129880 9.235432 8.168720 34 H 5.154727 6.041341 5.872650 4.756474 3.573462 35 H 6.798248 8.069781 8.394590 7.545733 6.169671 36 H 2.924833 4.245392 5.261211 5.280067 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403844 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150506 40 H 3.397723 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129828 8.761532 7.499748 6.508681 42 H 11.934009 12.945457 12.795734 11.609577 10.477830 43 H 11.013551 12.184059 12.307460 11.285946 10.016285 44 H 7.009732 8.170529 8.489886 7.732999 6.498114 45 H 5.365036 6.456353 6.741817 6.029359 4.846874 46 H 6.425241 7.410895 7.280164 6.125104 4.893723 47 H 6.780472 7.934130 8.075810 7.110662 5.798416 48 H 7.825587 8.926413 8.915781 7.805210 6.523400 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532924 5.462877 6.244172 7.014353 7.069401 33 H 3.045287 3.540251 3.908272 3.884770 3.429494 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743042 4.022251 4.969788 5.021803 4.066061 36 H 7.287351 8.326453 9.605249 10.008530 9.167154 37 H 8.326590 9.166108 10.530094 11.147943 10.474992 38 H 10.060471 10.675849 12.061969 12.863589 12.365148 39 H 8.191665 8.269843 9.571529 10.685963 10.631874 40 H 5.930670 6.197886 7.548671 8.540473 8.353507 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746694 3.990773 4.917904 4.969567 4.035302 45 H 3.457257 4.471174 5.688344 6.113846 5.417633 46 H 3.347402 3.694109 4.800151 5.516444 5.289836 47 H 4.007580 4.730949 5.656625 5.990081 5.435396 48 H 2.667840 3.178193 3.938668 4.280928 3.910826 31 32 33 34 35 31 C 0.000000 32 H 6.375627 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434365 4.967846 4.926379 0.000000 35 H 2.796747 7.125199 4.719850 3.514822 0.000000 36 H 7.805876 8.862610 8.517748 5.285138 5.201968 37 H 9.093478 8.520092 9.255179 5.683763 6.805547 38 H 11.009761 9.279419 10.905232 7.065394 8.938877 39 H 9.467449 7.467957 9.521469 5.037106 8.088460 40 H 7.143391 6.521268 7.581889 2.782705 5.628295 41 H 3.371846 5.124616 4.129553 3.185815 4.516368 42 H 3.388286 7.772653 4.646784 6.937083 6.028551 43 H 2.134558 7.862594 3.941948 6.556737 4.534206 44 H 2.799897 5.165124 2.693939 3.631330 2.579783 45 H 4.099207 4.604735 3.798465 2.526328 3.094650 46 H 4.288398 7.320206 6.177645 2.623566 3.062939 47 H 4.442000 8.546113 6.759282 3.893368 2.514761 48 H 3.111586 7.776568 5.647256 3.725129 2.483777 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709089 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753786 4.298222 4.959740 2.479162 0.000000 41 H 8.257100 8.866395 10.171774 7.449334 5.535838 42 H 11.070743 12.231027 13.937624 11.671131 9.565560 43 H 9.656035 11.097362 13.092061 11.581054 9.260713 44 H 5.955513 7.009235 8.973142 8.261400 6.070417 45 H 4.829111 5.474904 7.277803 6.601087 4.538420 46 H 5.804358 6.860885 8.438096 6.353229 4.009124 47 H 5.388531 6.968765 8.867394 7.527424 5.132984 48 H 6.710719 8.105399 9.918112 8.070693 5.680575 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966887 4.506971 0.000000 45 H 4.552390 7.169273 6.066829 1.778052 0.000000 46 H 3.522596 6.479431 6.126632 4.755402 4.377771 47 H 4.895920 6.910541 6.020040 4.915165 4.848637 48 H 3.518308 5.183455 4.621833 4.442189 4.752208 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358856 0.0722476 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8896698271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000027 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000002998 -0.000001254 2 9 -0.000000963 -0.000001310 -0.000000223 3 9 0.000001009 0.000002835 0.000000887 4 8 0.000000291 0.000000832 0.000000199 5 7 -0.000001811 0.000000701 0.000000845 6 7 -0.000002252 0.000001557 0.000001114 7 7 -0.000002815 0.000002205 0.000001512 8 7 0.000000604 -0.000000794 -0.000000319 9 7 0.000001334 0.000001345 0.000000192 10 6 -0.000002600 0.000002032 0.000001778 11 6 -0.000002600 0.000001194 0.000001239 12 6 -0.000001476 -0.000000205 0.000000330 13 6 0.000000035 0.000000010 -0.000000075 14 6 0.000000430 -0.000001168 -0.000000679 15 6 0.000001959 -0.000000862 -0.000000883 16 6 0.000000608 -0.000001482 -0.000000774 17 6 0.000000307 -0.000002726 -0.000001178 18 6 0.000000541 -0.000001514 -0.000000764 19 6 0.000001360 0.000000555 0.000000206 20 6 0.000000612 -0.000000956 -0.000000588 21 6 0.000000192 -0.000001439 -0.000000830 22 6 0.000000219 -0.000000828 -0.000000361 23 6 0.000000859 0.000000314 -0.000000280 24 6 0.000001496 0.000000760 -0.000000247 25 6 0.000000930 0.000000302 -0.000000219 26 6 -0.000000084 0.000000370 0.000000283 27 6 0.000000428 0.000001482 0.000000435 28 6 0.000000557 0.000001810 0.000000614 29 6 0.000000040 0.000001151 0.000000521 30 6 -0.000000443 0.000000132 0.000000105 31 6 -0.000000410 -0.000000312 0.000000095 32 1 -0.000002771 0.000002937 0.000001968 33 1 -0.000002589 0.000000751 0.000001046 34 1 0.000000514 0.000000539 0.000000099 35 1 0.000000100 -0.000001720 -0.000000754 36 1 0.000000004 -0.000003269 -0.000001373 37 1 -0.000000265 -0.000002298 -0.000000858 38 1 0.000000078 -0.000001283 -0.000000525 39 1 0.000001859 0.000001602 0.000000166 40 1 0.000001529 0.000000584 -0.000000154 41 1 0.000000861 0.000001969 0.000000561 42 1 0.000000112 0.000001497 0.000000569 43 1 -0.000000779 -0.000000447 0.000000029 44 1 -0.000001793 -0.000000861 0.000000120 45 1 -0.000001476 -0.000000590 0.000000156 46 1 0.000002213 -0.000000203 -0.000000709 47 1 0.000002231 -0.000001629 -0.000001276 48 1 0.000001909 -0.000000574 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000107 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= 7.69D-11 DEPred=-8.14D-12 R=-9.44D+00 Trust test=-9.44D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.64157318D-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: 0.22453 0.77547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 -0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 -0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 -0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 -0.00000 -0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 -0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 -0.00000 0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 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0.00000 0.00000 3.14084 D97 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D99 3.13785 0.00000 0.00000 -0.00000 0.00000 3.13785 D100 0.00419 -0.00000 -0.00000 0.00000 -0.00000 0.00419 D101 -3.11097 0.00000 0.00000 -0.00000 0.00000 -3.11097 D102 0.02606 0.00000 0.00000 -0.00000 0.00000 0.02606 D103 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01950 0.00000 -0.00000 0.00000 -0.00000 -0.01950 D106 3.10945 -0.00000 -0.00000 0.00000 -0.00000 3.10945 D107 -3.13057 0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D111 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D112 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 -0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.929334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963014 7.947843 6.665237 2 9 0 -2.011085 10.803287 2.889615 3 9 0 2.350935 9.528681 -0.056990 4 8 0 1.107017 8.410706 4.442776 5 7 0 1.133989 11.171131 5.057317 6 7 0 2.182983 10.901981 5.860191 7 7 0 2.700882 12.556648 4.412168 8 7 0 -0.483137 7.355953 6.490742 9 7 0 3.712753 4.224452 12.038969 10 6 0 3.095336 11.756953 5.438405 11 6 0 1.461333 12.153718 4.198996 12 6 0 -0.086782 10.393100 5.138053 13 6 0 -0.044952 9.172884 4.182941 14 6 0 -1.330281 8.308143 4.366305 15 6 0 -1.303728 7.079560 3.447147 16 6 0 -1.463338 7.861027 5.798935 17 6 0 -2.194664 7.256154 8.036035 18 6 0 -0.876017 7.013164 7.769763 19 6 0 2.938080 4.697810 11.320201 20 6 0 0.107445 6.424294 8.696811 21 6 0 -0.143014 6.371706 10.074295 22 6 0 0.779586 5.803393 10.938319 23 6 0 1.975739 5.285381 10.427481 24 6 0 2.242373 5.339981 9.055137 25 6 0 1.310130 5.907384 8.199180 26 6 0 0.061344 9.664370 2.744311 27 6 0 1.175573 9.352826 1.966135 28 6 0 1.266265 9.841961 0.672079 29 6 0 0.287215 10.640511 0.103483 30 6 0 -0.829293 10.957345 0.870819 31 6 0 -0.919825 10.467435 2.162857 32 1 0 4.075948 11.809900 5.889629 33 1 0 0.773202 12.537893 3.458348 34 1 0 0.973110 7.974699 5.303980 35 1 0 -2.195469 8.928506 4.118932 36 1 0 -2.751163 7.051749 8.938627 37 1 0 -1.057106 6.792189 10.479414 38 1 0 0.584361 5.765817 12.003945 39 1 0 3.171331 4.937232 8.667596 40 1 0 1.505756 5.947147 7.133917 41 1 0 1.965755 8.735908 2.374024 42 1 0 0.400657 11.001984 -0.911402 43 1 0 -1.628460 11.578192 0.483454 44 1 0 -0.935172 11.038187 4.903916 45 1 0 -0.171145 10.053151 6.171763 46 1 0 -0.415883 6.478992 3.655738 47 1 0 -2.191669 6.465497 3.611394 48 1 0 -1.283262 7.386183 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828566 0.000000 3 F 8.713521 5.416117 0.000000 4 O 4.660336 4.226028 4.800531 0.000000 5 N 5.455311 3.837412 5.507698 2.828132 0.000000 6 N 5.988015 5.140455 6.076775 3.061571 1.348124 7 N 7.641801 5.253101 5.409660 4.441866 2.188842 8 N 2.555499 5.214102 7.458250 2.799153 4.384676 9 N 9.343796 12.639386 13.277862 9.056309 10.180856 10 C 7.260720 5.786307 5.976512 4.017718 2.082138 11 C 6.583811 3.949156 5.078940 3.767639 1.345119 12 C 4.072381 2.987754 5.803288 2.416289 1.449873 13 C 4.022140 2.862969 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882737 2.440653 3.840159 15 C 3.723338 3.831102 5.624387 2.928296 5.027531 16 C 1.734084 4.173855 7.184818 2.957708 4.272340 17 C 1.716941 6.253119 9.556354 5.014539 5.939675 18 C 2.539520 6.282457 8.831711 4.117571 5.355948 19 C 8.188670 11.525878 12.374269 8.027289 9.185986 20 C 3.984497 7.575439 9.555077 4.800186 6.068951 21 C 4.696626 8.645706 10.900881 6.118342 7.059411 22 C 6.071652 9.877674 11.715107 7.006952 7.970219 23 C 6.755329 10.156844 11.316824 6.807277 8.011820 24 C 6.293538 9.271100 10.029350 5.656170 7.156353 25 C 4.977572 7.949329 9.075319 4.518678 6.132647 26 C 5.240884 2.369222 3.620487 2.355820 2.961569 27 C 6.417433 3.620973 2.346366 2.650668 3.586554 28 C 7.575779 4.072179 1.343947 4.036336 4.584159 29 C 7.801991 3.615414 2.349650 4.947077 5.053619 30 C 6.869144 2.344334 3.607736 4.795158 4.628925 31 C 5.549270 1.353449 4.062862 3.679165 3.618182 32 H 8.066228 6.860417 6.598629 4.739457 3.123442 33 H 6.731419 3.329350 4.888987 4.256078 2.134223 34 H 4.164951 4.768175 5.749197 0.974528 3.209970 35 H 2.834518 2.249450 6.202284 3.358483 4.122526 36 H 2.452788 7.156277 10.634271 6.078240 6.865004 37 H 4.417688 8.637363 11.406969 6.613926 7.305830 38 H 6.771035 10.732356 12.757197 8.027445 8.819022 39 H 7.120634 9.728983 9.893071 5.845984 7.486413 40 H 4.918573 7.346045 8.077800 3.670198 5.633870 41 H 6.582425 4.511668 2.585862 2.263387 3.717823 42 H 8.834450 4.505964 2.589252 5.990066 6.015978 43 H 7.292113 2.556657 4.508675 5.761253 5.358829 44 H 4.094462 2.295686 6.139030 3.359589 2.079094 45 H 3.531342 3.836741 6.740424 2.705682 2.048228 46 H 4.207433 4.672382 5.544388 2.582668 5.136409 47 H 3.481133 4.401136 6.593587 3.918720 5.940849 48 H 4.619312 3.528039 4.881541 3.307600 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481083 6.442489 0.000000 9 N 9.225339 11.340964 7.628540 0.000000 10 C 1.319571 1.359510 5.769028 10.034302 0.000000 11 C 2.201634 1.320710 5.661414 11.375734 2.088905 12 C 2.435627 3.602626 3.348302 10.005565 3.475080 13 C 3.281256 4.363714 2.969712 10.016212 4.256173 14 C 4.615487 5.856805 2.477408 10.048806 5.712248 15 C 5.708839 6.853222 3.164369 10.350658 6.722714 16 C 4.748348 6.427495 1.301726 8.885641 6.007473 17 C 6.098373 8.074281 2.308077 7.753210 7.415455 18 C 5.303475 7.402558 1.381215 6.860018 6.611385 19 C 8.299013 10.466065 6.487998 1.157935 9.189764 20 C 5.692447 7.917691 2.466479 5.385868 6.926901 21 C 6.610018 8.854430 3.731793 4.830899 7.808923 22 C 7.331611 9.585848 4.877075 3.508269 8.429510 23 C 7.242188 9.464731 5.082445 2.596090 8.247765 24 C 6.414597 8.593467 4.250726 3.508515 7.415243 25 C 5.583793 7.777426 2.869307 4.832063 6.710164 26 C 3.967586 4.256075 4.434072 11.371726 4.565321 27 C 4.310271 4.309770 5.216406 11.584450 4.639179 28 C 5.374061 4.839000 6.564867 12.913090 5.452574 29 C 6.066465 5.297371 7.223492 13.976979 6.131344 30 C 5.828439 5.249862 6.683815 13.809041 6.074943 31 C 4.846291 4.746970 5.348140 12.568739 5.339812 32 H 2.099642 2.152052 6.401893 9.771659 1.080743 33 H 3.229944 2.150831 6.134028 12.303711 3.150048 34 H 3.215921 4.977427 1.977853 8.181080 4.339051 35 H 5.108565 6.101119 3.321218 10.943592 6.142780 36 H 6.974731 8.973157 3.350915 7.706358 8.280825 37 H 6.980386 9.174035 4.069002 5.637113 8.203867 38 H 8.165873 10.403370 5.836394 3.487675 9.236072 39 H 6.666078 8.739879 4.893265 3.488172 7.545996 40 H 5.160562 7.247188 2.520735 5.647836 6.257425 41 H 4.110039 4.392322 4.984848 10.808163 4.448944 42 H 7.002939 6.004032 8.298576 14.987229 6.939115 43 H 6.625229 5.927509 7.431459 14.701564 6.848193 44 H 3.264339 3.970948 4.034996 10.905924 4.128838 45 H 2.521807 4.196689 2.733855 9.136876 3.756415 46 H 5.583597 6.871995 2.968304 9.612864 6.585092 47 H 6.623977 7.853687 3.464483 10.531311 7.699994 48 H 6.029571 6.830817 4.169375 11.308680 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339838 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827342 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956867 2.518774 1.506667 2.483359 17 C 7.216323 4.762552 4.810556 3.914175 4.677910 18 C 6.681233 4.355773 4.268531 3.669721 4.344232 19 C 10.415512 8.933368 8.936736 8.922448 9.254763 20 C 7.408754 5.334220 5.287059 4.936520 5.475377 21 C 8.397900 6.367202 6.524130 6.143334 6.765161 22 C 9.284927 7.447086 7.593976 7.342798 7.879496 23 C 9.286155 7.636808 7.628247 7.536890 7.918272 24 C 8.403519 6.804596 6.607669 6.599923 6.859338 25 C 7.418963 5.607451 5.350693 5.237017 5.548700 26 C 3.205141 2.506589 1.523979 2.531173 3.006434 27 C 3.593372 3.568862 2.536984 3.623738 3.675332 28 C 4.221542 4.698874 3.806982 4.768852 4.683666 29 C 4.521237 5.054502 4.348131 5.121317 5.137272 30 C 4.213673 4.367949 3.843129 4.414485 4.679719 31 C 3.557995 3.090515 2.553822 3.112266 3.643416 32 H 3.132516 4.460998 5.181549 6.618922 7.568536 33 H 1.081515 2.856767 3.538035 4.810386 5.840134 34 H 4.350121 2.645670 1.931017 2.509189 3.071333 35 H 4.876536 2.762283 2.165304 1.092975 2.159884 36 H 8.138754 5.719084 5.868505 4.950108 5.679101 37 H 8.633201 6.514463 6.807182 6.304193 7.042455 38 H 10.123812 8.306783 8.554077 8.274226 8.860563 39 H 8.658530 7.269077 6.956821 7.080160 7.202000 40 H 6.865657 5.127002 4.638786 4.612709 4.771564 41 H 3.907223 3.820870 2.739721 3.875051 3.818979 42 H 5.344875 6.099528 5.431068 6.173096 6.106332 43 H 4.866550 5.044453 4.688199 5.085142 5.396909 44 H 2.735792 1.091203 2.188984 2.810387 4.234233 45 H 3.311974 1.091438 2.178579 2.765562 4.189095 46 H 6.001799 4.198311 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788115 4.239773 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973093 4.402264 3.774164 2.455044 2.421085 23 C 6.315429 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939391 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861014 6.236299 5.758707 10.319313 6.777350 27 C 4.886683 7.252463 6.585221 10.595950 7.417493 28 C 6.136733 8.537698 7.935275 11.943189 8.798843 29 C 6.574811 8.974352 8.560526 12.967557 9.573614 30 C 5.854530 8.179448 7.946960 12.750077 9.092424 31 C 4.506643 6.814086 6.585690 11.490385 7.752086 32 H 6.803345 8.041407 7.146015 9.020404 7.254932 33 H 5.688016 7.593432 7.199364 11.312043 8.078416 34 H 2.488811 4.244434 3.228607 7.126993 3.829417 35 H 2.120834 4.259162 4.328747 9.803590 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734849 2.724670 4.588557 2.160833 38 H 6.861860 5.068371 4.649395 2.673600 3.405609 39 H 6.185301 5.879641 4.636446 2.673582 3.405819 40 H 3.776325 4.027459 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863353 6.983875 42 H 7.639942 10.041094 9.638631 13.992613 10.647017 43 H 6.488369 8.720212 8.631104 13.624538 9.850648 44 H 3.342807 5.069543 4.941395 9.816882 6.063094 45 H 2.571803 3.923434 3.505991 8.053159 4.429682 46 H 2.756897 4.791143 4.173999 8.553693 5.068459 47 H 2.695053 4.494731 4.395784 9.426810 5.581137 48 H 3.437681 5.711746 5.399110 10.229145 6.520895 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038163 9.086517 9.048290 7.955108 6.740179 27 C 8.738879 9.656882 9.422248 8.215531 7.123204 28 C 10.120791 11.042762 10.790442 9.565369 8.493532 29 C 10.854718 11.875766 11.752169 10.585385 9.433407 30 C 10.305486 11.423934 11.461639 10.391004 9.153366 31 C 8.942555 10.082164 10.175558 9.153896 7.886949 32 H 8.055124 8.510782 8.220239 7.432516 6.915451 33 H 9.090218 10.064964 10.129848 9.235391 8.168686 34 H 5.154728 6.041341 5.872645 4.756464 3.573452 35 H 6.798246 8.069779 8.394589 7.545732 6.169670 36 H 2.924833 4.245392 5.261212 5.280069 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326496 9.129830 8.761529 7.499741 6.508674 42 H 11.934010 12.945456 12.795729 11.609569 10.477824 43 H 11.013550 12.184056 12.307453 11.285937 10.016278 44 H 7.009735 8.170525 8.489873 7.732980 6.498099 45 H 5.365034 6.456345 6.741801 6.029336 4.846853 46 H 6.425250 7.410909 7.280183 6.125127 4.893744 47 H 6.780478 7.934140 8.075828 7.110686 5.798437 48 H 7.825593 8.926422 8.915795 7.805227 6.523415 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532934 5.462892 6.244192 7.014374 7.069419 33 H 3.045279 3.540233 3.908255 3.884761 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743043 4.022251 4.969789 5.021804 4.066062 36 H 7.287355 8.326456 9.605251 10.008533 9.167158 37 H 8.326594 9.166113 10.530099 11.147947 10.474995 38 H 10.060471 10.675851 12.061970 12.863589 12.365147 39 H 8.191652 8.269831 9.571517 10.685951 10.631862 40 H 5.930658 6.197874 7.548661 8.540463 8.353498 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746690 3.990769 4.917899 4.969561 4.035296 45 H 3.457257 4.471175 5.688345 6.113846 5.417631 46 H 3.347399 3.694105 4.800147 5.516440 5.289833 47 H 4.007579 4.730947 5.656623 5.990079 5.435395 48 H 2.667838 3.178192 3.938667 4.280925 3.910823 31 32 33 34 35 31 C 0.000000 32 H 6.375640 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967832 4.926364 0.000000 35 H 2.796748 7.125199 4.719857 3.514823 0.000000 36 H 7.805881 8.862609 8.517769 5.285140 5.201968 37 H 9.093481 8.520082 9.255188 5.683768 6.805545 38 H 11.009759 9.279385 10.905223 7.065395 8.938875 39 H 9.467436 7.467864 9.521415 5.037092 8.088458 40 H 7.143380 6.521197 7.581845 2.782687 5.628295 41 H 3.371846 5.124628 4.129532 3.185816 4.516368 42 H 3.388286 7.772677 4.646775 6.937084 6.028552 43 H 2.134559 7.862613 3.941954 6.556737 4.534208 44 H 2.799893 5.165123 2.693943 3.631329 2.579787 45 H 4.099205 4.604732 3.798467 2.526327 3.094645 46 H 4.288395 7.320204 6.177635 2.623574 3.062939 47 H 4.441999 8.546111 6.759280 3.893374 2.514761 48 H 3.111583 7.776573 5.647250 3.725135 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304610 0.000000 38 H 4.709088 2.464152 0.000000 39 H 6.294488 4.960164 4.302347 0.000000 40 H 4.753787 4.298222 4.959740 2.479162 0.000000 41 H 8.257101 8.866401 10.171778 7.449322 5.535825 42 H 11.070745 12.231031 13.937624 11.671121 9.565551 43 H 9.656040 11.097364 13.092059 11.581042 9.260704 44 H 5.955536 7.009247 8.973142 8.261375 6.070397 45 H 4.829126 5.474912 7.277800 6.601058 4.538393 46 H 5.804352 6.860890 8.438108 6.353255 4.009150 47 H 5.388519 6.968763 8.867401 7.527453 5.133011 48 H 6.710712 8.105400 9.918119 8.070713 5.680594 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485111 5.966881 4.506966 0.000000 45 H 4.552394 7.169272 6.066826 1.778052 0.000000 46 H 3.522593 6.479426 6.126629 4.755404 4.377773 47 H 4.895919 6.910539 6.020039 4.915169 4.848636 48 H 3.518308 5.183452 4.621830 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358853 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8901195091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000015 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2274 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 -0.000002932 -0.000001224 2 9 -0.000001000 -0.000001309 -0.000000251 3 9 0.000001012 0.000002861 0.000000900 4 8 0.000000401 0.000000853 0.000000240 5 7 -0.000002038 0.000000815 0.000000754 6 7 -0.000001972 0.000001362 0.000001230 7 7 -0.000003053 0.000002129 0.000001638 8 7 0.000000604 -0.000000890 -0.000000567 9 7 0.000001283 0.000001247 0.000000153 10 6 -0.000002570 0.000002203 0.000001668 11 6 -0.000002430 0.000001264 0.000001164 12 6 -0.000001454 -0.000000318 0.000000273 13 6 -0.000000072 -0.000000043 0.000000026 14 6 0.000000525 -0.000001098 -0.000000591 15 6 0.000001851 -0.000000881 -0.000000873 16 6 0.000000411 -0.000001502 -0.000000780 17 6 0.000000172 -0.000002606 -0.000001119 18 6 0.000000437 -0.000001509 -0.000000692 19 6 0.000001182 0.000000769 0.000000037 20 6 0.000000620 -0.000000913 -0.000000550 21 6 0.000000209 -0.000001415 -0.000000638 22 6 0.000000364 -0.000000860 -0.000000455 23 6 0.000000940 0.000000224 -0.000000183 24 6 0.000001382 0.000000728 -0.000000109 25 6 0.000001193 0.000000172 -0.000000263 26 6 -0.000000023 0.000000389 0.000000187 27 6 0.000000484 0.000001468 0.000000460 28 6 0.000000527 0.000001828 0.000000591 29 6 0.000000067 0.000001154 0.000000474 30 6 -0.000000444 0.000000091 0.000000147 31 6 -0.000000447 -0.000000279 0.000000008 32 1 -0.000002792 0.000002919 0.000001981 33 1 -0.000002550 0.000000775 0.000001093 34 1 0.000000510 0.000000549 0.000000076 35 1 0.000000117 -0.000001744 -0.000000744 36 1 0.000000035 -0.000003262 -0.000001350 37 1 -0.000000263 -0.000002241 -0.000000851 38 1 0.000000059 -0.000001258 -0.000000537 39 1 0.000001830 0.000001563 0.000000137 40 1 0.000001520 0.000000568 -0.000000192 41 1 0.000000854 0.000002005 0.000000587 42 1 0.000000112 0.000001480 0.000000578 43 1 -0.000000813 -0.000000469 0.000000034 44 1 -0.000001831 -0.000000888 0.000000139 45 1 -0.000001471 -0.000000567 0.000000182 46 1 0.000002238 -0.000000197 -0.000000709 47 1 0.000002270 -0.000001622 -0.000001295 48 1 0.000001928 -0.000000615 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000018 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= -1.77D-11 DEPred=-3.93D-11 R= 4.51D-01 Trust test= 4.51D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.85323028D-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= 2.12427232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 -0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 0.00000 0.00000 1.86736 A24 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92539 0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A37 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 -0.00000 -0.00000 2.10272 A56 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08658 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 -0.00000 -0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A72 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A80 2.08063 0.00000 0.00000 -0.00000 -0.00000 2.08063 A81 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 A82 2.05549 0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D6 -0.88181 0.00000 0.00000 0.00000 0.00000 -0.88181 D7 -2.98004 -0.00000 0.00000 0.00000 0.00000 -2.98003 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D11 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3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.057255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963011 7.947852 6.665239 2 9 0 -2.011085 10.803285 2.889614 3 9 0 2.350938 9.528682 -0.056988 4 8 0 1.107019 8.410708 4.442778 5 7 0 1.133985 11.171135 5.057316 6 7 0 2.182983 10.901987 5.860186 7 7 0 2.700870 12.556659 4.412165 8 7 0 -0.483136 7.355950 6.490741 9 7 0 3.712749 4.224440 12.038967 10 6 0 3.095332 11.756963 5.438399 11 6 0 1.461322 12.153726 4.198997 12 6 0 -0.086783 10.393100 5.138054 13 6 0 -0.044950 9.172884 4.182942 14 6 0 -1.330278 8.308141 4.366304 15 6 0 -1.303722 7.079557 3.447149 16 6 0 -1.463336 7.861027 5.798935 17 6 0 -2.194661 7.256162 8.036038 18 6 0 -0.876016 7.013166 7.769764 19 6 0 2.938076 4.697801 11.320200 20 6 0 0.107445 6.424293 8.696811 21 6 0 -0.143010 6.371712 10.074296 22 6 0 0.779589 5.803397 10.938320 23 6 0 1.975737 5.285374 10.427480 24 6 0 2.242366 5.339966 9.055135 25 6 0 1.310125 5.907372 8.199179 26 6 0 0.061346 9.664370 2.744312 27 6 0 1.175575 9.352827 1.966136 28 6 0 1.266267 9.841961 0.672080 29 6 0 0.287217 10.640510 0.103483 30 6 0 -0.829291 10.957343 0.870819 31 6 0 -0.919823 10.467434 2.162857 32 1 0 4.075944 11.809912 5.889619 33 1 0 0.773187 12.537901 3.458353 34 1 0 0.973112 7.974698 5.303981 35 1 0 -2.195467 8.928503 4.118930 36 1 0 -2.751160 7.051761 8.938631 37 1 0 -1.057097 6.792204 10.479416 38 1 0 0.584367 5.765828 12.003947 39 1 0 3.171321 4.937209 8.667593 40 1 0 1.505747 5.947129 7.133914 41 1 0 1.965758 8.735909 2.374026 42 1 0 0.400659 11.001983 -0.911401 43 1 0 -1.628458 11.578190 0.483453 44 1 0 -0.935176 11.038184 4.903917 45 1 0 -0.171143 10.053151 6.171764 46 1 0 -0.415877 6.478990 3.655741 47 1 0 -2.191662 6.465493 3.611394 48 1 0 -1.283255 7.386179 2.398973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828562 0.000000 3 F 8.713519 5.416117 0.000000 4 O 4.660334 4.226028 4.800531 0.000000 5 N 5.455304 3.837409 5.507698 2.828135 0.000000 6 N 5.988012 5.140451 6.076769 3.061571 1.348124 7 N 7.641793 5.253094 5.409661 4.441870 2.188842 8 N 2.555499 5.214102 7.458251 2.799154 4.384681 9 N 9.343795 12.639388 13.277863 9.056310 10.180867 10 C 7.260715 5.786302 5.976507 4.017720 2.082138 11 C 6.583802 3.949150 5.078945 3.767644 1.345119 12 C 4.072373 2.987753 5.803289 2.416289 1.449873 13 C 4.022137 2.862969 4.883020 1.405511 2.479400 14 C 2.842662 2.978230 5.882737 2.440653 3.840160 15 C 3.723343 3.831104 5.624387 2.928295 5.027531 16 C 1.734083 4.173854 7.184817 2.957708 4.272340 17 C 1.716941 6.253116 9.556354 5.014538 5.939670 18 C 2.539520 6.282456 8.831710 4.117571 5.355949 19 C 8.188670 11.525880 12.374270 8.027290 9.185996 20 C 3.984497 7.575439 9.555077 4.800187 6.068956 21 C 4.696626 8.645704 10.900879 6.118339 7.059410 22 C 6.071652 9.877672 11.715105 7.006950 7.970221 23 C 6.755329 10.156845 11.316824 6.807278 8.011828 24 C 6.293538 9.271103 10.029353 5.656174 7.156368 25 C 4.977572 7.949332 9.075322 4.518682 6.132661 26 C 5.240882 2.369222 3.620487 2.355820 2.961568 27 C 6.417431 3.620973 2.346366 2.650668 3.586554 28 C 7.575778 4.072179 1.343947 4.036336 4.584158 29 C 7.801989 3.615414 2.349650 4.947077 5.053617 30 C 6.869141 2.344334 3.607736 4.795158 4.628922 31 C 5.549266 1.353449 4.062862 3.679165 3.618179 32 H 8.066225 6.860412 6.598621 4.739457 3.123442 33 H 6.731407 3.329343 4.889000 4.256085 2.134223 34 H 4.164950 4.768175 5.749196 0.974528 3.209974 35 H 2.834518 2.249450 6.202282 3.358483 4.122526 36 H 2.452788 7.156274 10.634271 6.078238 6.864998 37 H 4.417689 8.637358 11.406964 6.613921 7.305823 38 H 6.771035 10.732353 12.757194 8.027442 8.819019 39 H 7.120633 9.728988 9.893077 5.845990 7.486433 40 H 4.918572 7.346050 8.077806 3.670207 5.633890 41 H 6.582424 4.511668 2.585862 2.263387 3.717825 42 H 8.834448 4.505964 2.589252 5.990066 6.015976 43 H 7.292110 2.556656 4.508675 5.761253 5.358825 44 H 4.094450 2.295686 6.139033 3.359589 2.079094 45 H 3.531335 3.836742 6.740424 2.705681 2.048229 46 H 4.207437 4.672383 5.544388 2.582668 5.136410 47 H 3.481140 4.401138 6.593586 3.918719 5.940849 48 H 4.619316 3.528042 4.881539 3.307599 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481090 6.442496 0.000000 9 N 9.225354 11.340982 7.628539 0.000000 10 C 1.319571 1.359510 5.769036 10.034321 0.000000 11 C 2.201634 1.320710 5.661419 11.375747 2.088905 12 C 2.435627 3.602626 3.348304 10.005569 3.475080 13 C 3.281255 4.363715 2.969713 10.016213 4.256173 14 C 4.615488 5.856806 2.477408 10.048805 5.712249 15 C 5.708838 6.853223 3.164366 10.350653 6.722714 16 C 4.748351 6.427496 1.301726 8.885641 6.007475 17 C 6.098372 8.074277 2.308077 7.753210 7.415454 18 C 5.303480 7.402561 1.381215 6.860018 6.611390 19 C 8.299027 10.466081 6.487998 1.157935 9.189782 20 C 5.692455 7.917699 2.466479 5.385868 6.926911 21 C 6.610020 8.854431 3.731793 4.830899 7.808926 22 C 7.331615 9.585852 4.877074 3.508269 8.429516 23 C 7.242200 9.464746 5.082445 2.596090 8.247781 24 C 6.414616 8.593489 4.250726 3.508515 7.415267 25 C 5.583811 7.777446 2.869307 4.832063 6.710185 26 C 3.967582 4.256073 4.434072 11.371728 4.565317 27 C 4.310266 4.309771 5.216406 11.584452 4.639175 28 C 5.374055 4.838999 6.564867 12.913092 5.452569 29 C 6.066459 5.297367 7.223493 13.976981 6.131338 30 C 5.828434 5.249856 6.683815 13.809042 6.074936 31 C 4.846286 4.746965 5.348141 12.568741 5.339806 32 H 2.099642 2.152052 6.401901 9.771682 1.080743 33 H 3.229944 2.150831 6.134031 12.303722 3.150048 34 H 3.215925 4.977434 1.977854 8.181081 4.339057 35 H 5.108565 6.101117 3.321218 10.943592 6.142779 36 H 6.974729 8.973151 3.350915 7.706357 8.280823 37 H 6.980381 9.174028 4.069001 5.637113 8.203862 38 H 8.165874 10.403370 5.836393 3.487675 9.236074 39 H 6.666103 8.739909 4.893266 3.488172 7.546027 40 H 5.160587 7.247215 2.520735 5.647836 6.257454 41 H 4.110036 4.392327 4.984848 10.808164 4.448942 42 H 7.002933 6.004028 8.298576 14.987230 6.939108 43 H 6.625224 5.927501 7.431459 14.701566 6.848185 44 H 3.264340 3.970947 4.034996 10.905927 4.128838 45 H 2.521808 4.196690 2.733858 9.136879 3.756416 46 H 5.583597 6.871998 2.968301 9.612857 6.585093 47 H 6.623977 7.853688 3.464479 10.531304 7.699994 48 H 6.029569 6.830817 4.169373 11.308675 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339840 1.550134 0.000000 14 C 4.754950 2.547338 1.559959 0.000000 15 C 5.827344 3.914035 2.551062 1.534591 0.000000 16 C 5.435135 2.956866 2.518774 1.506667 2.483359 17 C 7.216317 4.762546 4.810554 3.914175 4.677913 18 C 6.681234 4.355771 4.268530 3.669721 4.344231 19 C 10.415524 8.933372 8.936737 8.922447 9.254758 20 C 7.408760 5.334221 5.287059 4.936519 5.475374 21 C 8.397899 6.367198 6.524127 6.143333 6.765160 22 C 9.284929 7.447084 7.593974 7.342797 7.879494 23 C 9.286165 7.636811 7.628248 7.536889 7.918268 24 C 8.403536 6.804603 6.607673 6.599923 6.859332 25 C 7.418979 5.607459 5.350697 5.237017 5.548694 26 C 3.205142 2.506589 1.523979 2.531173 3.006434 27 C 3.593377 3.568862 2.536984 3.623738 3.675332 28 C 4.221546 4.698875 3.806982 4.768852 4.683666 29 C 4.521237 5.054502 4.348131 5.121317 5.137273 30 C 4.213670 4.367949 3.843129 4.414485 4.679721 31 C 3.557992 3.090514 2.553822 3.112266 3.643418 32 H 3.132516 4.460998 5.181548 6.618922 7.568536 33 H 1.081515 2.856766 3.538038 4.810386 5.840136 34 H 4.350127 2.645671 1.931017 2.509188 3.071331 35 H 4.876534 2.762283 2.165304 1.092975 2.159884 36 H 8.138746 5.719077 5.868502 4.950108 5.679105 37 H 8.633192 6.514454 6.807178 6.304191 7.042456 38 H 10.123810 8.306779 8.554074 8.274225 8.860562 39 H 8.658554 7.269088 6.956827 7.080160 7.201993 40 H 6.865680 5.127014 4.638793 4.612709 4.771557 41 H 3.907230 3.820871 2.739721 3.875050 3.818978 42 H 5.344875 6.099528 5.431068 6.173095 6.106333 43 H 4.866545 5.044453 4.688199 5.085142 5.396910 44 H 2.735791 1.091203 2.188984 2.810385 4.234232 45 H 3.311973 1.091438 2.178579 2.765562 4.189095 46 H 6.001802 4.198310 2.769944 2.164907 1.091999 47 H 6.785688 4.710340 3.502143 2.169614 1.092012 48 H 5.788117 4.239774 2.812162 2.173158 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608776 5.702088 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715934 3.024239 2.501925 3.721202 1.401056 22 C 5.973092 4.402265 3.774164 2.455044 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539929 4.939390 3.765114 2.454976 2.421166 25 C 4.155722 3.758906 2.487245 3.722104 1.400458 26 C 3.861013 6.236297 5.758707 10.319314 6.777350 27 C 4.886683 7.252462 6.585221 10.595951 7.417493 28 C 6.136732 8.537697 7.935275 11.943190 8.798843 29 C 6.574811 8.974350 8.560526 12.967559 9.573614 30 C 5.854529 8.179446 7.946959 12.750078 9.092424 31 C 4.506643 6.814084 6.585689 11.490387 7.752086 32 H 6.803348 8.041408 7.146022 9.020426 7.254944 33 H 5.688014 7.593424 7.199363 11.312053 8.078419 34 H 2.488811 4.244434 3.228608 7.126993 3.829417 35 H 2.120834 4.259162 4.328748 9.803591 5.703636 36 H 3.488709 1.079882 2.209956 6.601546 2.936634 37 H 4.818124 2.734850 2.724670 4.588557 2.160833 38 H 6.861859 5.068372 4.649395 2.673600 3.405609 39 H 6.185302 5.879640 4.636446 2.673582 3.405819 40 H 3.776326 4.027458 2.685803 4.597540 2.150716 41 H 4.924846 7.180329 6.336996 9.863354 6.983875 42 H 7.639941 10.041092 9.638630 13.992615 10.647017 43 H 6.488368 8.720209 8.631103 13.624539 9.850648 44 H 3.342803 5.069533 4.941391 9.816884 6.063093 45 H 2.571803 3.923428 3.505989 8.053162 4.429683 46 H 2.756897 4.791145 4.173998 8.553687 5.068456 47 H 2.695053 4.494735 4.395783 9.426804 5.581134 48 H 3.437681 5.711748 5.399109 10.229140 6.520892 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791984 2.407331 1.386969 0.000000 26 C 8.038161 9.086515 9.048291 7.955112 6.740182 27 C 8.738877 9.656880 9.422248 8.215534 7.123207 28 C 10.120789 11.042760 10.790443 9.565372 8.493535 29 C 10.854715 11.875765 11.752169 10.585388 9.433410 30 C 10.305483 11.423933 11.461639 10.391007 9.153369 31 C 8.942553 10.082162 10.175559 9.153899 7.886952 32 H 8.055130 8.510791 8.220258 7.432543 6.915476 33 H 9.090215 10.064963 10.129857 9.235406 8.168699 34 H 5.154726 6.041339 5.872645 4.756467 3.573456 35 H 6.798246 8.069779 8.394589 7.545732 6.169671 36 H 2.924833 4.245393 5.261211 5.280068 4.283743 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326493 9.129828 8.761530 7.499744 6.508678 42 H 11.934008 12.945454 12.795730 11.609572 10.477827 43 H 11.013548 12.184054 12.307454 11.285940 10.016280 44 H 7.009729 8.170522 8.489874 7.732985 6.498104 45 H 5.365030 6.456343 6.741803 6.029342 4.846860 46 H 6.425248 7.410906 7.280177 6.125119 4.893736 47 H 6.780478 7.934138 8.075823 7.110677 5.798429 48 H 7.825592 8.926420 8.915791 7.805222 6.523410 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532929 5.462887 6.244184 7.014366 7.069411 33 H 3.045283 3.540243 3.908265 3.884766 3.429494 34 H 3.199720 3.616827 5.002711 5.884061 5.638949 35 H 2.743042 4.022250 4.969788 5.021803 4.066061 36 H 7.287353 8.326454 9.605249 10.008531 9.167156 37 H 8.326589 9.166109 10.530094 11.147943 10.474990 38 H 10.060468 10.675848 12.061967 12.863586 12.365144 39 H 8.191657 8.269837 9.571523 10.685957 10.631867 40 H 5.930665 6.197881 7.548667 8.540469 8.353503 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746692 3.990771 4.917901 4.969563 4.035298 45 H 3.457257 4.471175 5.688345 6.113846 5.417632 46 H 3.347400 3.694106 4.800148 5.516441 5.289834 47 H 4.007579 4.730947 5.656623 5.990079 5.435396 48 H 2.667839 3.178191 3.938666 4.280926 3.910825 31 32 33 34 35 31 C 0.000000 32 H 6.375634 0.000000 33 H 2.971772 4.165240 0.000000 34 H 4.434365 4.967838 4.926371 0.000000 35 H 2.796748 7.125199 4.719854 3.514823 0.000000 36 H 7.805878 8.862609 8.517758 5.285139 5.201968 37 H 9.093477 8.520079 9.255177 5.683764 6.805545 38 H 11.009756 9.279389 10.905219 7.065393 8.938874 39 H 9.467441 7.467900 9.521436 5.037098 8.088459 40 H 7.143386 6.521228 7.581865 2.782696 5.628295 41 H 3.371846 5.124625 4.129544 3.185816 4.516367 42 H 3.388286 7.772667 4.646781 6.937083 6.028551 43 H 2.134558 7.862604 3.941951 6.556737 4.534207 44 H 2.799894 5.165123 2.693940 3.631329 2.579785 45 H 4.099205 4.604734 3.798465 2.526328 3.094648 46 H 4.288397 7.320205 6.177640 2.623571 3.062939 47 H 4.442000 8.546111 6.759282 3.893372 2.514761 48 H 3.111585 7.776570 5.647254 3.725133 2.483776 36 37 38 39 40 36 H 0.000000 37 H 2.304612 0.000000 38 H 4.709090 2.464152 0.000000 39 H 6.294487 4.960164 4.302347 0.000000 40 H 4.753785 4.298222 4.959740 2.479162 0.000000 41 H 8.257101 8.866397 10.171774 7.449328 5.535833 42 H 11.070743 12.231027 13.937621 11.671126 9.565557 43 H 9.656037 11.097360 13.092056 11.581047 9.260709 44 H 5.955525 7.009236 8.973135 8.261384 6.070406 45 H 4.829118 5.474903 7.277795 6.601068 4.538404 46 H 5.804355 6.860890 8.438105 6.353246 4.009140 47 H 5.388525 6.968766 8.867401 7.527442 5.133000 48 H 6.710716 8.105400 9.918118 8.070706 5.680587 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485113 5.966883 4.506967 0.000000 45 H 4.552393 7.169272 6.066827 1.778052 0.000000 46 H 3.522593 6.479428 6.126631 4.755403 4.377772 47 H 4.895918 6.910539 6.020040 4.915168 4.848637 48 H 3.518306 5.183453 4.621833 4.442188 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358854 0.0722478 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8900627969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3123 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1481. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000002986 -0.000001250 2 9 -0.000000985 -0.000001310 -0.000000257 3 9 0.000001024 0.000002854 0.000000886 4 8 0.000000394 0.000000837 0.000000211 5 7 -0.000002089 0.000000876 0.000000653 6 7 -0.000001921 0.000001348 0.000001397 7 7 -0.000003090 0.000002031 0.000001601 8 7 0.000000647 -0.000000797 -0.000000546 9 7 0.000001290 0.000001295 0.000000155 10 6 -0.000002605 0.000002265 0.000001617 11 6 -0.000002292 0.000001312 0.000001146 12 6 -0.000001557 -0.000000388 0.000000309 13 6 -0.000000052 0.000000000 -0.000000001 14 6 0.000000521 -0.000001127 -0.000000557 15 6 0.000001861 -0.000000857 -0.000000865 16 6 0.000000357 -0.000001474 -0.000000814 17 6 0.000000179 -0.000002660 -0.000001184 18 6 0.000000407 -0.000001538 -0.000000556 19 6 0.000001242 0.000000691 0.000000096 20 6 0.000000649 -0.000000912 -0.000000576 21 6 0.000000202 -0.000001466 -0.000000675 22 6 0.000000314 -0.000000883 -0.000000450 23 6 0.000000894 0.000000265 -0.000000236 24 6 0.000001432 0.000000775 -0.000000115 25 6 0.000001151 0.000000234 -0.000000239 26 6 -0.000000032 0.000000395 0.000000202 27 6 0.000000494 0.000001464 0.000000437 28 6 0.000000506 0.000001824 0.000000624 29 6 0.000000071 0.000001154 0.000000465 30 6 -0.000000436 0.000000099 0.000000147 31 6 -0.000000464 -0.000000276 0.000000028 32 1 -0.000002807 0.000002911 0.000001979 33 1 -0.000002545 0.000000733 0.000001086 34 1 0.000000499 0.000000567 0.000000093 35 1 0.000000126 -0.000001737 -0.000000748 36 1 0.000000033 -0.000003282 -0.000001363 37 1 -0.000000285 -0.000002290 -0.000000859 38 1 0.000000055 -0.000001301 -0.000000541 39 1 0.000001851 0.000001606 0.000000152 40 1 0.000001537 0.000000598 -0.000000191 41 1 0.000000851 0.000002000 0.000000581 42 1 0.000000109 0.000001484 0.000000580 43 1 -0.000000804 -0.000000463 0.000000034 44 1 -0.000001820 -0.000000873 0.000000134 45 1 -0.000001448 -0.000000559 0.000000195 46 1 0.000002236 -0.000000203 -0.000000712 47 1 0.000002262 -0.000001624 -0.000001295 48 1 0.000001925 -0.000000611 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000085 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= 1.82D-12 DEPred=-1.06D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.65211368D-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= 2.12427235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.225584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947787 6.665219 2 9 0 -2.011086 10.803308 2.889625 3 9 0 2.350908 9.528668 -0.057004 4 8 0 1.107000 8.410692 4.442764 5 7 0 1.134017 11.171100 5.057325 6 7 0 2.182987 10.901942 5.860228 7 7 0 2.700955 12.556569 4.412185 8 7 0 -0.483143 7.355971 6.490744 9 7 0 3.712788 4.224540 12.038981 10 6 0 3.095369 11.756885 5.438446 11 6 0 1.461402 12.153663 4.198993 12 6 0 -0.086773 10.393098 5.138051 13 6 0 -0.044962 9.172883 4.182937 14 6 0 -1.330299 8.308154 4.366305 15 6 0 -1.303768 7.079579 3.447137 16 6 0 -1.463350 7.861027 5.798933 17 6 0 -2.194683 7.256101 8.036017 18 6 0 -0.876027 7.013153 7.769757 19 6 0 2.938107 4.697880 11.320209 20 6 0 0.107444 6.424302 8.696807 21 6 0 -0.143045 6.371654 10.074284 22 6 0 0.779564 5.803362 10.938312 23 6 0 1.975756 5.285429 10.427485 24 6 0 2.242419 5.340087 9.055150 25 6 0 1.310167 5.907469 8.199189 26 6 0 0.061332 9.664371 2.744308 27 6 0 1.175554 9.352818 1.966125 28 6 0 1.266245 9.841956 0.672071 29 6 0 0.287201 10.640518 0.103482 30 6 0 -0.829301 10.957361 0.870825 31 6 0 -0.919831 10.467448 2.162861 32 1 0 4.075971 11.809819 5.889691 33 1 0 0.773297 12.537838 3.458322 34 1 0 0.973098 7.974695 5.303974 35 1 0 -2.195482 8.928529 4.118946 36 1 0 -2.751188 7.051670 8.938600 37 1 0 -1.057168 6.792076 10.479395 38 1 0 0.584316 5.765741 12.003931 39 1 0 3.171407 4.937398 8.667617 40 1 0 1.505817 5.947276 7.133931 41 1 0 1.965732 8.735891 2.374008 42 1 0 0.400641 11.001994 -0.911402 43 1 0 -1.628462 11.578218 0.483464 44 1 0 -0.935147 11.038203 4.903909 45 1 0 -0.171148 10.053150 6.171760 46 1 0 -0.415927 6.478999 3.655712 47 1 0 -2.191714 6.465524 3.611387 48 1 0 -1.283311 7.386212 2.398965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828594 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660344 4.226028 4.800530 0.000000 5 N 5.455359 3.837429 5.507701 2.828121 0.000000 6 N 5.988040 5.140472 6.076818 3.061581 1.348124 7 N 7.641850 5.253137 5.409656 4.441838 2.188841 8 N 2.555499 5.214096 7.458248 2.799145 4.384644 9 N 9.343798 12.639368 13.277852 9.056297 10.180780 10 C 7.260751 5.786335 5.976550 4.017712 2.082138 11 C 6.583870 3.949187 5.078911 3.767607 1.345119 12 C 4.072431 2.987754 5.803286 2.416289 1.449873 13 C 4.022159 2.862968 4.883019 1.405511 2.479399 14 C 2.842659 2.978229 5.882738 2.440653 3.840159 15 C 3.723308 3.831093 5.624384 2.928299 5.027529 16 C 1.734084 4.173860 7.184817 2.957706 4.272339 17 C 1.716941 6.253138 9.556357 5.014545 5.939703 18 C 2.539520 6.282461 8.831711 4.117571 5.355939 19 C 8.188672 11.525863 12.374260 8.027278 9.185916 20 C 3.984498 7.575436 9.555074 4.800182 6.068919 21 C 4.696625 8.645719 10.900896 6.118358 7.059422 22 C 6.071652 9.877679 11.715118 7.006963 7.970210 23 C 6.755331 10.156831 11.316816 6.807268 8.011758 24 C 6.293541 9.271072 10.029323 5.656138 7.156247 25 C 4.977575 7.949303 9.075293 4.518643 6.132548 26 C 5.240899 2.369221 3.620487 2.355819 2.961576 27 C 6.417441 3.620972 2.346366 2.650668 3.586557 28 C 7.575787 4.072179 1.343947 4.036335 4.584165 29 C 7.802004 3.615414 2.349650 4.947076 5.053630 30 C 6.869162 2.344334 3.607736 4.795157 4.628940 31 C 5.549290 1.353449 4.062862 3.679164 3.618196 32 H 8.066251 6.860446 6.598687 4.739457 3.123442 33 H 6.731490 3.329384 4.888914 4.256033 2.134222 34 H 4.164959 4.768173 5.749198 0.974529 3.209943 35 H 2.834521 2.249450 6.202289 3.358482 4.122529 36 H 2.452787 7.156300 10.634274 6.078248 6.865043 37 H 4.417686 8.637393 11.406999 6.613960 7.305888 38 H 6.771033 10.732370 12.757219 8.027466 8.819037 39 H 7.120637 9.728942 9.893027 5.845933 7.486268 40 H 4.918578 7.346004 8.077753 3.670130 5.633726 41 H 6.582430 4.511668 2.585861 2.263387 3.717820 42 H 8.834462 4.505964 2.589252 5.990065 6.015990 43 H 7.292134 2.556657 4.508675 5.761253 5.358847 44 H 4.094537 2.295683 6.139016 3.359589 2.079095 45 H 3.531389 3.836732 6.740427 2.705691 2.048227 46 H 4.207404 4.672372 5.544377 2.582672 5.136405 47 H 3.481083 4.401129 6.593585 3.918722 5.940847 48 H 4.619283 3.528023 4.881542 3.307607 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481039 6.442446 0.000000 9 N 9.225236 11.340835 7.628541 0.000000 10 C 1.319571 1.359510 5.768979 10.034166 0.000000 11 C 2.201634 1.320710 5.661381 11.375638 2.088905 12 C 2.435626 3.602627 3.348287 10.005528 3.475080 13 C 3.281266 4.363708 2.969704 10.016197 4.256178 14 C 4.615487 5.856803 2.477411 10.048810 5.712247 15 C 5.708846 6.853214 3.164390 10.350694 6.722716 16 C 4.748336 6.427490 1.301726 8.885643 6.007461 17 C 6.098378 8.074305 2.308076 7.753213 7.415462 18 C 5.303447 7.402537 1.381215 6.860019 6.611353 19 C 8.298915 10.465947 6.487999 1.157935 9.189637 20 C 5.692392 7.917638 2.466479 5.385869 6.926836 21 C 6.610007 8.854427 3.731796 4.830899 7.808907 22 C 7.331579 9.585817 4.877077 3.508269 8.429467 23 C 7.242099 9.464630 5.082446 2.596090 8.247653 24 C 6.414459 8.593311 4.250723 3.508516 7.415077 25 C 5.583665 7.777289 2.869303 4.832064 6.710016 26 C 3.967613 4.256082 4.434066 11.371712 4.565345 27 C 4.310306 4.309765 5.216402 11.584439 4.639207 28 C 5.374101 4.839006 6.564864 12.913078 5.452613 29 C 6.066504 5.297394 7.223489 13.976966 6.131389 30 C 5.828473 5.249896 6.683811 13.809025 6.074985 31 C 4.846317 4.746997 5.348136 12.568723 5.339845 32 H 2.099642 2.152052 6.401839 9.771496 1.080743 33 H 3.229944 2.150831 6.134001 12.303627 3.150048 34 H 3.215902 4.977384 1.977847 8.181069 4.339018 35 H 5.108563 6.101128 3.321216 10.943589 6.142783 36 H 6.974744 8.973194 3.350914 7.706362 8.280842 37 H 6.980424 9.174090 4.069008 5.637112 8.203906 38 H 8.165868 10.403371 5.836397 3.487674 9.236059 39 H 6.665897 8.739668 4.893261 3.488174 7.545775 40 H 5.160387 7.247000 2.520728 5.647836 6.257228 41 H 4.110073 4.392300 4.984845 10.808154 4.448963 42 H 7.002981 6.004059 8.298573 14.987215 6.939164 43 H 6.625261 5.927552 7.431456 14.701548 6.848237 44 H 3.264334 3.970953 4.034995 10.905896 4.128837 45 H 2.521796 4.196688 2.733837 9.136845 3.756408 46 H 5.583607 6.871977 2.968333 9.612912 6.585091 47 H 6.623979 7.853682 3.464507 10.531358 7.699993 48 H 6.029587 6.830815 4.169393 11.308718 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339827 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827331 3.914035 2.551062 1.534591 0.000000 16 C 5.435137 2.956875 2.518776 1.506668 2.483359 17 C 7.216358 4.762587 4.810569 3.914174 4.677896 18 C 6.681225 4.355780 4.268533 3.669724 4.344240 19 C 10.415425 8.933336 8.936722 8.922452 9.254797 20 C 7.408719 5.334211 5.287055 4.936522 5.475395 21 C 8.397911 6.367226 6.524145 6.143340 6.765169 22 C 9.284915 7.447096 7.593984 7.342804 7.879512 23 C 9.286082 7.636780 7.628235 7.536894 7.918302 24 C 8.403396 6.804536 6.607639 6.599924 6.859379 25 C 7.418853 5.607394 5.350661 5.237017 5.548738 26 C 3.205134 2.506588 1.523979 2.531173 3.006429 27 C 3.593347 3.568860 2.536984 3.623739 3.675330 28 C 4.221524 4.698872 3.806981 4.768853 4.683662 29 C 4.521236 5.054499 4.348131 5.121317 5.137266 30 C 4.213688 4.367947 3.843129 4.414485 4.679711 31 C 3.558010 3.090513 2.553821 3.112266 3.643409 32 H 3.132516 4.460998 5.181557 6.618921 7.568542 33 H 1.081515 2.856768 3.538013 4.810382 5.840112 34 H 4.350080 2.645662 1.931016 2.509193 3.071350 35 H 4.876546 2.762280 2.165304 1.092975 2.159884 36 H 8.138803 5.719127 5.868520 4.950106 5.679081 37 H 8.633265 6.514521 6.807216 6.304202 7.042452 38 H 10.123828 8.306810 8.554096 8.274234 8.860573 39 H 8.658360 7.268991 6.956774 7.080158 7.202051 40 H 6.865499 5.126910 4.638730 4.612705 4.771617 41 H 3.907184 3.820869 2.739721 3.875051 3.818979 42 H 5.344876 6.099525 5.431068 6.173096 6.106325 43 H 4.866576 5.044452 4.688199 5.085142 5.396900 44 H 2.735801 1.091202 2.188984 2.810397 4.234238 45 H 3.311976 1.091438 2.178580 2.765557 4.189096 46 H 6.001777 4.198313 2.769944 2.164907 1.091999 47 H 6.785681 4.710341 3.502143 2.169614 1.092012 48 H 5.788104 4.239771 2.812163 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608779 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227934 0.000000 21 C 4.715937 3.024236 2.501925 3.721202 1.401056 22 C 5.973095 4.402263 3.774164 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939394 3.765115 2.454976 2.421167 25 C 4.155720 3.758910 2.487246 3.722105 1.400458 26 C 3.861015 6.236309 5.758709 10.319300 6.777346 27 C 4.886683 7.252469 6.585222 10.595940 7.417489 28 C 6.136733 8.537703 7.935276 11.943178 8.798840 29 C 6.574813 8.974360 8.560528 12.967545 9.573612 30 C 5.854533 8.179461 7.946963 12.750063 9.092421 31 C 4.506646 6.814100 6.585693 11.490371 7.752082 32 H 6.803328 8.041404 7.145973 9.020252 7.254854 33 H 5.688024 7.593480 7.199367 11.311968 8.078392 34 H 2.488811 4.244440 3.228608 7.126982 3.829412 35 H 2.120834 4.259162 4.328747 9.803588 5.703634 36 H 3.488709 1.079882 2.209956 6.601551 2.936636 37 H 4.818129 2.734842 2.724670 4.588556 2.160833 38 H 6.861863 5.068368 4.649395 2.673600 3.405610 39 H 6.185299 5.879646 4.636446 2.673583 3.405819 40 H 3.776323 4.027466 2.685804 4.597540 2.150716 41 H 4.924845 7.180332 6.336996 9.863344 6.983872 42 H 7.639943 10.041102 9.638633 13.992602 10.647014 43 H 6.488373 8.720226 8.631109 13.624524 9.850646 44 H 3.342831 5.069598 4.941417 9.816858 6.063098 45 H 2.571807 3.923472 3.505999 8.053131 4.429675 46 H 2.756898 4.791130 4.174012 8.553739 5.068486 47 H 2.695050 4.494704 4.395790 9.426854 5.581158 48 H 3.437680 5.711732 5.399117 10.229179 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038177 9.086525 9.048279 7.955080 6.740150 27 C 8.738894 9.656893 9.422239 8.215502 7.123176 28 C 10.120806 11.042772 10.790434 9.565341 8.493505 29 C 10.854732 11.875775 11.752159 10.585358 9.433382 30 C 10.305499 11.423942 11.461628 10.390977 9.153341 31 C 8.942569 10.082171 10.175547 9.153868 7.886923 32 H 8.055094 8.510722 8.220106 7.432326 6.915286 33 H 9.090240 10.064962 10.129787 9.235281 8.168589 34 H 5.154742 6.041350 5.872635 4.756433 3.573417 35 H 6.798247 8.069778 8.394586 7.545727 6.169665 36 H 2.924827 4.245390 5.261216 5.280077 4.283751 37 H 1.084662 2.135825 3.386933 3.876083 3.403842 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326511 9.129842 8.761522 7.499712 6.508645 42 H 11.934024 12.945465 12.795720 11.609543 10.477800 43 H 11.013564 12.184063 12.307442 11.285911 10.016254 44 H 7.009770 8.170545 8.489856 7.732933 6.498056 45 H 5.365062 6.456359 6.741777 6.029279 4.846796 46 H 6.425266 7.410934 7.280224 6.125181 4.893795 47 H 6.780479 7.934152 8.075866 7.110745 5.798493 48 H 7.825603 8.926439 8.915825 7.805267 6.523451 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532965 5.462933 6.244246 7.014432 7.069469 33 H 3.045245 3.540171 3.908193 3.884722 3.429485 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022255 4.969794 5.021809 4.066067 36 H 7.287367 8.326463 9.605257 10.008543 9.167173 37 H 8.326626 9.166145 10.530130 11.147978 10.475025 38 H 10.060489 10.675871 12.061991 12.863609 12.365165 39 H 8.191607 8.269786 9.571473 10.685908 10.631820 40 H 5.930609 6.197823 7.548614 8.540419 8.353456 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746682 3.990759 4.917885 4.969546 4.035283 45 H 3.457257 4.471178 5.688347 6.113844 5.417627 46 H 3.347391 3.694097 4.800135 5.516427 5.289821 47 H 4.007576 4.730946 5.656621 5.990075 5.435389 48 H 2.667834 3.178193 3.938665 4.280918 3.910811 31 32 33 34 35 31 C 0.000000 32 H 6.375678 0.000000 33 H 2.971770 4.165240 0.000000 34 H 4.434364 4.967803 4.926319 0.000000 35 H 2.796752 7.125201 4.719871 3.514824 0.000000 36 H 7.805897 8.862614 8.517833 5.285147 5.201968 37 H 9.093512 8.520109 9.255261 5.683797 6.805550 38 H 11.009776 9.279357 10.905249 7.065413 8.938876 39 H 9.467393 7.467615 9.521259 5.037046 8.088451 40 H 7.143337 6.520984 7.581701 2.782618 5.628287 41 H 3.371847 5.124663 4.129460 3.185818 4.516372 42 H 3.388286 7.772741 4.646738 6.937084 6.028558 43 H 2.134559 7.862664 3.941966 6.556737 4.534213 44 H 2.799882 5.165120 2.693958 3.631326 2.579794 45 H 4.099200 4.604723 3.798473 2.526327 3.094632 46 H 4.288385 7.320208 6.177600 2.623597 3.062939 47 H 4.441994 8.546112 6.759269 3.893389 2.514761 48 H 3.111571 7.776591 5.647223 3.725154 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304592 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294499 4.960163 4.302347 0.000000 40 H 4.753799 4.298221 4.959740 2.479161 0.000000 41 H 8.257105 8.866433 10.171800 7.449275 5.535771 42 H 11.070755 12.231062 13.937644 11.671078 9.565509 43 H 9.656058 11.097395 13.092075 11.581001 9.260665 44 H 5.955600 7.009318 8.973179 8.261302 6.070325 45 H 4.829170 5.474976 7.277831 6.600977 4.538302 46 H 5.804334 6.860893 8.438127 6.353321 4.009219 47 H 5.388485 6.968742 8.867403 7.527529 5.133092 48 H 6.710693 8.105399 9.918132 8.070762 5.680641 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485102 5.966866 4.506954 0.000000 45 H 4.552400 7.169270 6.066820 1.778052 0.000000 46 H 3.522588 6.479413 6.126617 4.755410 4.377781 47 H 4.895919 6.910534 6.020033 4.915177 4.848634 48 H 3.518315 5.183445 4.621816 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907498971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000012 -0.000023 0.000025 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 625. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000002954 -0.000001158 2 9 -0.000001033 -0.000001286 -0.000000272 3 9 0.000000948 0.000002878 0.000000929 4 8 0.000000616 0.000000885 0.000000329 5 7 -0.000002458 0.000000506 0.000001217 6 7 -0.000001946 0.000001536 0.000000981 7 7 -0.000002695 0.000002100 0.000001962 8 7 0.000000725 -0.000000860 -0.000000753 9 7 0.000001260 0.000001240 0.000000128 10 6 -0.000002487 0.000002339 0.000001437 11 6 -0.000002567 0.000001021 0.000001190 12 6 -0.000000942 -0.000000088 0.000000128 13 6 -0.000000339 -0.000000234 0.000000254 14 6 0.000000772 -0.000000774 -0.000000533 15 6 0.000001581 -0.000000963 -0.000000860 16 6 0.000000275 -0.000001700 -0.000000535 17 6 -0.000000062 -0.000002541 -0.000000994 18 6 0.000000395 -0.000001416 -0.000001037 19 6 0.000000966 0.000000938 -0.000000166 20 6 0.000000514 -0.000000881 -0.000000392 21 6 0.000000154 -0.000001382 -0.000000415 22 6 0.000000352 -0.000000826 -0.000000520 23 6 0.000001164 0.000000078 -0.000000007 24 6 0.000001223 0.000000790 -0.000000170 25 6 0.000001640 -0.000000053 -0.000000386 26 6 0.000000062 0.000000417 -0.000000079 27 6 0.000000496 0.000001375 0.000000563 28 6 0.000000588 0.000001848 0.000000444 29 6 0.000000080 0.000001201 0.000000430 30 6 -0.000000430 0.000000065 0.000000263 31 6 -0.000000515 -0.000000230 -0.000000184 32 1 -0.000002813 0.000002901 0.000001991 33 1 -0.000002659 0.000001000 0.000000938 34 1 0.000000463 0.000000514 0.000000046 35 1 0.000000133 -0.000001786 -0.000000748 36 1 0.000000066 -0.000003291 -0.000001326 37 1 -0.000000256 -0.000002213 -0.000000832 38 1 0.000000012 -0.000001245 -0.000000495 39 1 0.000001864 0.000001551 0.000000103 40 1 0.000001532 0.000000564 -0.000000197 41 1 0.000000824 0.000002015 0.000000631 42 1 0.000000138 0.000001467 0.000000581 43 1 -0.000000856 -0.000000469 0.000000068 44 1 -0.000001958 -0.000000976 0.000000183 45 1 -0.000001553 -0.000000585 0.000000152 46 1 0.000002322 -0.000000195 -0.000000692 47 1 0.000002360 -0.000001607 -0.000001324 48 1 0.000001964 -0.000000676 -0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001246 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 0.000000086 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= -2.00D-11 DEPred=-6.23D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.36406844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427216D-03 Quartic linear search produced a step of -0.41456. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 -0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.04231 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R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61815 0.00000 -0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 -0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 0.00000 1.86854 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 -0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 -0.00000 0.00000 0.00000 2.00622 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90228 -0.00000 -0.00000 0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93278 -0.00000 -0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 1.91248 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D102 0.02606 0.00000 -0.00000 -0.00000 -0.00000 0.02606 D103 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 0.00000 3.10945 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00129 0.00000 -0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 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 0.000025 0.000004 NO Predicted change in Energy=-2.019050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947812 6.665227 2 9 0 -2.011082 10.803302 2.889624 3 9 0 2.350919 9.528671 -0.056999 4 8 0 1.107008 8.410696 4.442770 5 7 0 1.134004 11.171114 5.057322 6 7 0 2.182991 10.901957 5.860204 7 7 0 2.700918 12.556609 4.412175 8 7 0 -0.483141 7.355961 6.490742 9 7 0 3.712772 4.224504 12.038977 10 6 0 3.095356 11.756916 5.438419 11 6 0 1.461366 12.153692 4.198997 12 6 0 -0.086775 10.393097 5.138054 13 6 0 -0.044956 9.172882 4.182940 14 6 0 -1.330290 8.308148 4.366305 15 6 0 -1.303749 7.079570 3.447141 16 6 0 -1.463345 7.861026 5.798933 17 6 0 -2.194676 7.256124 8.036024 18 6 0 -0.876024 7.013157 7.769759 19 6 0 2.938094 4.697851 11.320207 20 6 0 0.107443 6.424297 8.696809 21 6 0 -0.143032 6.371677 10.074289 22 6 0 0.779573 5.803376 10.938315 23 6 0 1.975748 5.285408 10.427483 24 6 0 2.242397 5.340040 9.055145 25 6 0 1.310150 5.907431 8.199185 26 6 0 0.061339 9.664370 2.744311 27 6 0 1.175562 9.352820 1.966130 28 6 0 1.266254 9.841957 0.672074 29 6 0 0.287208 10.640516 0.103484 30 6 0 -0.829295 10.957357 0.870825 31 6 0 -0.919826 10.467444 2.162861 32 1 0 4.075965 11.809854 5.889649 33 1 0 0.773244 12.537870 3.458342 34 1 0 0.973103 7.974693 5.303976 35 1 0 -2.195475 8.928518 4.118938 36 1 0 -2.751178 7.051705 8.938611 37 1 0 -1.057142 6.792126 10.479403 38 1 0 0.584334 5.765776 12.003937 39 1 0 3.171373 4.937325 8.667609 40 1 0 1.505789 5.947217 7.133925 41 1 0 1.965741 8.735895 2.374014 42 1 0 0.400649 11.001992 -0.911400 43 1 0 -1.628458 11.578211 0.483463 44 1 0 -0.935159 11.038192 4.903917 45 1 0 -0.171142 10.053147 6.171763 46 1 0 -0.415907 6.478995 3.655725 47 1 0 -2.191693 6.465511 3.611389 48 1 0 -1.283287 7.386198 2.398968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828581 0.000000 3 F 8.713522 5.416117 0.000000 4 O 4.660341 4.226028 4.800531 0.000000 5 N 5.455338 3.837417 5.507701 2.828129 0.000000 6 N 5.988034 5.140460 6.076792 3.061575 1.348124 7 N 7.641828 5.253113 5.409660 4.441855 2.188842 8 N 2.555499 5.214098 7.458249 2.799149 4.384660 9 N 9.343797 12.639373 13.277856 9.056300 10.180813 10 C 7.260741 5.786316 5.976528 4.017715 2.082138 11 C 6.583842 3.949166 5.078932 3.767627 1.345119 12 C 4.072408 2.987752 5.803289 2.416289 1.449873 13 C 4.022150 2.862968 4.883020 1.405511 2.479400 14 C 2.842661 2.978230 5.882736 2.440653 3.840159 15 C 3.723322 3.831100 5.624384 2.928297 5.027530 16 C 1.734084 4.173857 7.184817 2.957708 4.272341 17 C 1.716941 6.253128 9.556355 5.014542 5.939691 18 C 2.539520 6.282458 8.831710 4.117571 5.355944 19 C 8.188671 11.525867 12.374264 8.027281 9.185946 20 C 3.984498 7.575436 9.555075 4.800183 6.068934 21 C 4.696625 8.645711 10.900889 6.118350 7.059418 22 C 6.071652 9.877674 11.715113 7.006957 7.970214 23 C 6.755330 10.156835 11.316819 6.807271 8.011785 24 C 6.293540 9.271082 10.029335 5.656151 7.156295 25 C 4.977574 7.949313 9.075305 4.518657 6.132593 26 C 5.240892 2.369221 3.620487 2.355820 2.961572 27 C 6.417437 3.620973 2.346366 2.650668 3.586557 28 C 7.575783 4.072179 1.343947 4.036336 4.584162 29 C 7.801997 3.615414 2.349650 4.947077 5.053623 30 C 6.869153 2.344334 3.607736 4.795158 4.628930 31 C 5.549280 1.353449 4.062862 3.679165 3.618186 32 H 8.066246 6.860426 6.598652 4.739456 3.123442 33 H 6.731454 3.329361 4.888963 4.256062 2.134222 34 H 4.164956 4.768174 5.749198 0.974528 3.209959 35 H 2.834520 2.249451 6.202285 3.358483 4.122528 36 H 2.452788 7.156289 10.634273 6.078244 6.865026 37 H 4.417687 8.637377 11.406986 6.613944 7.305862 38 H 6.771034 10.732361 12.757209 8.027456 8.819030 39 H 7.120636 9.728959 9.893047 5.845954 7.486333 40 H 4.918576 7.346021 8.077774 3.670159 5.633791 41 H 6.582427 4.511668 2.585862 2.263388 3.717824 42 H 8.834456 4.505964 2.589252 5.990066 6.015983 43 H 7.292124 2.556657 4.508675 5.761253 5.358834 44 H 4.094499 2.295683 6.139026 3.359589 2.079095 45 H 3.531369 3.836737 6.740426 2.705685 2.048228 46 H 4.207417 4.672379 5.544381 2.582669 5.136408 47 H 3.481106 4.401135 6.593583 3.918720 5.940849 48 H 4.619297 3.528034 4.881538 3.307602 5.218786 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481062 6.442469 0.000000 9 N 9.225283 11.340897 7.628540 0.000000 10 C 1.319571 1.359510 5.769006 10.034231 0.000000 11 C 2.201634 1.320710 5.661398 11.375682 2.088905 12 C 2.435627 3.602627 3.348292 10.005540 3.475080 13 C 3.281259 4.363712 2.969707 10.016201 4.256174 14 C 4.615487 5.856804 2.477409 10.048807 5.712248 15 C 5.708841 6.853219 3.164379 10.350678 6.722714 16 C 4.748345 6.427494 1.301726 8.885642 6.007469 17 C 6.098381 8.074296 2.308076 7.753212 7.415464 18 C 5.303464 7.402550 1.381215 6.860019 6.611373 19 C 8.298960 10.466004 6.487999 1.157935 9.189698 20 C 5.692421 7.917666 2.466479 5.385868 6.926871 21 C 6.610017 8.854432 3.731795 4.830899 7.808920 22 C 7.331597 9.585835 4.877076 3.508269 8.429492 23 C 7.242141 9.464680 5.082446 2.596090 8.247708 24 C 6.414522 8.593386 4.250724 3.508515 7.415156 25 C 5.583724 7.777355 2.869305 4.832063 6.710087 26 C 3.967596 4.256077 4.434068 11.371717 4.565329 27 C 4.310285 4.309769 5.216403 11.584443 4.639190 28 C 5.374076 4.839003 6.564865 12.913083 5.452589 29 C 6.066479 5.297379 7.223490 13.976970 6.131360 30 C 5.828451 5.249873 6.683812 13.809030 6.074957 31 C 4.846300 4.746979 5.348137 12.568728 5.339823 32 H 2.099642 2.152052 6.401868 9.771575 1.080743 33 H 3.229944 2.150831 6.134015 12.303665 3.150048 34 H 3.215912 4.977409 1.977850 8.181072 4.339037 35 H 5.108564 6.101122 3.321216 10.943589 6.142781 36 H 6.974744 8.973179 3.350915 7.706360 8.280840 37 H 6.980413 9.174068 4.069005 5.637112 8.203895 38 H 8.165875 10.403374 5.836396 3.487674 9.236071 39 H 6.665978 8.739768 4.893263 3.488173 7.545878 40 H 5.160466 7.247090 2.520731 5.647836 6.257320 41 H 4.110054 4.392316 4.984846 10.808157 4.448952 42 H 7.002954 6.004042 8.298574 14.987220 6.939133 43 H 6.625240 5.927523 7.431456 14.701553 6.848208 44 H 3.264337 3.970951 4.034992 10.905902 4.128838 45 H 2.521803 4.196689 2.733844 9.136852 3.756412 46 H 5.583600 6.871987 2.968319 9.612889 6.585091 47 H 6.623977 7.853685 3.464495 10.531337 7.699993 48 H 6.029577 6.830815 4.169384 11.308700 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339834 1.550134 0.000000 14 C 4.754949 2.547339 1.559959 0.000000 15 C 5.827338 3.914035 2.551062 1.534592 0.000000 16 C 5.435137 2.956871 2.518775 1.506668 2.483359 17 C 7.216342 4.762570 4.810563 3.914174 4.677903 18 C 6.681230 4.355775 4.268531 3.669722 4.344236 19 C 10.415465 8.933346 8.936726 8.922450 9.254781 20 C 7.408737 5.334212 5.287056 4.936521 5.475386 21 C 8.397907 6.367212 6.524137 6.143337 6.765165 22 C 9.284921 7.447088 7.593979 7.342801 7.879504 23 C 9.286116 7.636789 7.628239 7.536891 7.918288 24 C 8.403454 6.804559 6.607651 6.599923 6.859360 25 C 7.418905 5.607417 5.350674 5.237017 5.548721 26 C 3.205138 2.506589 1.523979 2.531172 3.006432 27 C 3.593364 3.568862 2.536984 3.623738 3.675329 28 C 4.221537 4.698874 3.806982 4.768852 4.683663 29 C 4.521237 5.054501 4.348131 5.121317 5.137269 30 C 4.213678 4.367948 3.843129 4.414485 4.679716 31 C 3.558000 3.090514 2.553822 3.112266 3.643414 32 H 3.132516 4.460998 5.181551 6.618921 7.568537 33 H 1.081515 2.856767 3.538028 4.810385 5.840126 34 H 4.350105 2.645666 1.931016 2.509191 3.071341 35 H 4.876540 2.762282 2.165304 1.092975 2.159884 36 H 8.138780 5.719106 5.868513 4.950107 5.679091 37 H 8.633236 6.514492 6.807200 6.304197 7.042453 38 H 10.123821 8.306795 8.554086 8.274230 8.860568 39 H 8.658439 7.269026 6.956794 7.080158 7.202028 40 H 6.865574 5.126949 4.638754 4.612707 4.771593 41 H 3.907211 3.820871 2.739721 3.875050 3.818976 42 H 5.344876 6.099527 5.431068 6.173095 6.106328 43 H 4.866558 5.044452 4.688199 5.085142 5.396906 44 H 2.735796 1.091203 2.188984 2.810391 4.234235 45 H 3.311975 1.091438 2.178579 2.765560 4.189096 46 H 6.001791 4.198312 2.769944 2.164907 1.091999 47 H 6.785685 4.710341 3.502143 2.169614 1.092012 48 H 5.788111 4.239773 2.812163 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024237 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765114 2.454976 2.421167 25 C 4.155721 3.758909 2.487246 3.722104 1.400458 26 C 3.861014 6.236304 5.758708 10.319304 6.777347 27 C 4.886683 7.252466 6.585222 10.595943 7.417490 28 C 6.136732 8.537700 7.935275 11.943182 8.798841 29 C 6.574812 8.974356 8.560527 12.967550 9.573612 30 C 5.854531 8.179454 7.946961 12.750067 9.092422 31 C 4.506645 6.814093 6.585690 11.490375 7.752083 32 H 6.803340 8.041413 7.145999 9.020327 7.254897 33 H 5.688020 7.593455 7.199365 11.312002 8.078403 34 H 2.488812 4.244438 3.228608 7.126985 3.829414 35 H 2.120834 4.259163 4.328747 9.803588 5.703635 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818127 2.734845 2.724670 4.588556 2.160833 38 H 6.861861 5.068369 4.649395 2.673600 3.405609 39 H 6.185301 5.879644 4.636446 2.673582 3.405819 40 H 3.776324 4.027463 2.685804 4.597540 2.150717 41 H 4.924845 7.180331 6.336996 9.863348 6.983873 42 H 7.639942 10.041097 9.638631 13.992606 10.647015 43 H 6.488370 8.720219 8.631105 13.624528 9.850646 44 H 3.342817 5.069568 4.941402 9.816863 6.063091 45 H 2.571806 3.923454 3.505993 8.053137 4.429674 46 H 2.756897 4.791135 4.174005 8.553717 5.068473 47 H 2.695051 4.494717 4.395787 9.426835 5.581149 48 H 3.437680 5.711739 5.399113 10.229163 6.520904 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038170 9.086520 9.048283 7.955091 6.740162 27 C 8.738887 9.656887 9.422242 8.215514 7.123188 28 C 10.120799 11.042767 10.790437 9.565353 8.493517 29 C 10.854725 11.875770 11.752162 10.585370 9.433392 30 C 10.305492 11.423937 11.461631 10.390988 9.153352 31 C 8.942561 10.082166 10.175550 9.153879 7.886934 32 H 8.055117 8.510758 8.220173 7.432417 6.915367 33 H 9.090228 10.064961 10.129815 9.235333 8.168635 34 H 5.154736 6.041345 5.872638 4.756445 3.573431 35 H 6.798247 8.069778 8.394587 7.545729 6.169667 36 H 2.924829 4.245391 5.261214 5.280073 4.283748 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326504 9.129836 8.761525 7.499725 6.508658 42 H 11.934017 12.945460 12.795723 11.609554 10.477810 43 H 11.013556 12.184058 12.307445 11.285921 10.016263 44 H 7.009748 8.170530 8.489858 7.732949 6.498070 45 H 5.365046 6.456348 6.741782 6.029299 4.846817 46 H 6.425258 7.410922 7.280205 6.125156 4.893771 47 H 6.780479 7.934148 8.075850 7.110719 5.798468 48 H 7.825598 8.926431 8.915811 7.805248 6.523434 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532945 5.462908 6.244212 7.014395 7.069436 33 H 3.045267 3.540212 3.908234 3.884747 3.429490 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743044 4.022252 4.969790 5.021806 4.066064 36 H 7.287361 8.326459 9.605254 10.008538 9.167166 37 H 8.326610 9.166130 10.530116 11.147963 10.475010 38 H 10.060480 10.675862 12.061981 12.863599 12.365155 39 H 8.191626 8.269806 9.571493 10.685927 10.631838 40 H 5.930630 6.197845 7.548635 8.540439 8.353475 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746688 3.990766 4.917894 4.969556 4.035291 45 H 3.457257 4.471177 5.688346 6.113845 5.417629 46 H 3.347396 3.694100 4.800141 5.516434 5.289828 47 H 4.007577 4.730944 5.656620 5.990076 5.435393 48 H 2.667836 3.178190 3.938664 4.280921 3.910819 31 32 33 34 35 31 C 0.000000 32 H 6.375653 0.000000 33 H 2.971771 4.165240 0.000000 34 H 4.434364 4.967819 4.926347 0.000000 35 H 2.796750 7.125200 4.719863 3.514823 0.000000 36 H 7.805889 8.862620 8.517800 5.285144 5.201969 37 H 9.093497 8.520107 9.255225 5.683784 6.805548 38 H 11.009766 9.279380 10.905235 7.065404 8.938875 39 H 9.467411 7.467731 9.521333 5.037065 8.088454 40 H 7.143356 6.521084 7.581770 2.782647 5.628291 41 H 3.371846 5.124642 4.129508 3.185817 4.516369 42 H 3.388286 7.772700 4.646762 6.937084 6.028554 43 H 2.134559 7.862630 3.941957 6.556737 4.534210 44 H 2.799888 5.165122 2.693949 3.631327 2.579790 45 H 4.099203 4.604729 3.798469 2.526326 3.094641 46 H 4.288392 7.320204 6.177622 2.623584 3.062939 47 H 4.441997 8.546111 6.759277 3.893381 2.514761 48 H 3.111579 7.776578 5.647240 3.725143 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304599 0.000000 38 H 4.709085 2.464152 0.000000 39 H 6.294494 4.960164 4.302347 0.000000 40 H 4.753794 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866419 10.171790 7.449296 5.535795 42 H 11.070750 12.231047 13.937634 11.671097 9.565528 43 H 9.656049 11.097379 13.092065 11.581018 9.260682 44 H 5.955566 7.009280 8.973156 8.261329 6.070353 45 H 4.829150 5.474944 7.277812 6.601007 4.538338 46 H 5.804342 6.860891 8.438117 6.353291 4.009187 47 H 5.388502 6.968752 8.867403 7.527496 5.133056 48 H 6.710703 8.105399 9.918126 8.070739 5.680619 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485109 5.966876 4.506961 0.000000 45 H 4.552397 7.169271 6.066823 1.778052 0.000000 46 H 3.522588 6.479421 6.126625 4.755406 4.377776 47 H 4.895916 6.910536 6.020037 4.915172 4.848636 48 H 3.518307 5.183448 4.621826 4.442187 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358849 0.0722481 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905136248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000004 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000002939 -0.000001223 2 9 -0.000001018 -0.000001293 -0.000000280 3 9 0.000000982 0.000002871 0.000000908 4 8 0.000000408 0.000000884 0.000000233 5 7 -0.000001887 0.000000585 0.000001183 6 7 -0.000002364 0.000001662 0.000000867 7 7 -0.000002589 0.000002293 0.000001612 8 7 0.000000538 -0.000000846 -0.000000342 9 7 0.000001280 0.000001279 0.000000136 10 6 -0.000002591 0.000002056 0.000001798 11 6 -0.000002887 0.000000837 0.000001230 12 6 -0.000001085 -0.000000057 0.000000265 13 6 -0.000000137 -0.000000032 0.000000056 14 6 0.000000625 -0.000001007 -0.000000669 15 6 0.000001764 -0.000000913 -0.000000879 16 6 0.000000591 -0.000001660 -0.000000599 17 6 0.000000228 -0.000002693 -0.000001075 18 6 0.000000572 -0.000001425 -0.000001027 19 6 0.000001171 0.000000756 0.000000054 20 6 0.000000570 -0.000000903 -0.000000519 21 6 0.000000195 -0.000001447 -0.000000703 22 6 0.000000302 -0.000000858 -0.000000469 23 6 0.000001020 0.000000188 -0.000000162 24 6 0.000001336 0.000000807 -0.000000164 25 6 0.000001201 0.000000200 -0.000000257 26 6 0.000000031 0.000000354 0.000000110 27 6 0.000000460 0.000001438 0.000000520 28 6 0.000000554 0.000001820 0.000000555 29 6 0.000000085 0.000001168 0.000000446 30 6 -0.000000453 0.000000088 0.000000190 31 6 -0.000000466 -0.000000273 -0.000000018 32 1 -0.000002735 0.000002959 0.000001984 33 1 -0.000002584 0.000000883 0.000000948 34 1 0.000000485 0.000000552 0.000000077 35 1 0.000000106 -0.000001716 -0.000000743 36 1 0.000000019 -0.000003285 -0.000001353 37 1 -0.000000284 -0.000002278 -0.000000841 38 1 0.000000039 -0.000001298 -0.000000512 39 1 0.000001868 0.000001597 0.000000146 40 1 0.000001541 0.000000592 -0.000000159 41 1 0.000000843 0.000002012 0.000000591 42 1 0.000000120 0.000001479 0.000000577 43 1 -0.000000823 -0.000000463 0.000000038 44 1 -0.000001868 -0.000000928 0.000000137 45 1 -0.000001516 -0.000000596 0.000000134 46 1 0.000002265 -0.000000191 -0.000000699 47 1 0.000002275 -0.000001633 -0.000001295 48 1 0.000001939 -0.000000628 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001246 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 0.000000080 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 5.91D-12 DEPred=-2.02D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.24118815D-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= 2.12427225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 -0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 -0.00000 0.00000 -0.00000 -0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 -0.00000 -0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93278 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 0.00000 0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 -0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 -0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 -0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 -0.00000 -0.00000 2.11063 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 0.00000 0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08658 0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A62 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 -0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 -0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11264 0.00000 0.00000 -0.00000 -0.00000 -3.11264 D5 1.23792 0.00000 0.00000 -0.00001 -0.00001 1.23790 D6 -0.88182 -0.00000 0.00000 -0.00001 -0.00001 -0.88183 D7 -2.98004 0.00000 0.00000 -0.00001 -0.00001 -2.98006 D8 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00000 -0.00000 3.08478 D10 -0.00741 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 0.000301 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.852755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947755 6.665210 2 9 0 -2.011087 10.803319 2.889627 3 9 0 2.350894 9.528657 -0.057011 4 8 0 1.106991 8.410688 4.442759 5 7 0 1.134029 11.171085 5.057333 6 7 0 2.182985 10.901919 5.860253 7 7 0 2.700998 12.556524 4.412201 8 7 0 -0.483146 7.355982 6.490744 9 7 0 3.712809 4.224587 12.038984 10 6 0 3.095385 11.756844 5.438476 11 6 0 1.461442 12.153634 4.198996 12 6 0 -0.086771 10.393099 5.138050 13 6 0 -0.044968 9.172884 4.182935 14 6 0 -1.330309 8.308162 4.366306 15 6 0 -1.303789 7.079591 3.447131 16 6 0 -1.463357 7.861026 5.798931 17 6 0 -2.194693 7.256070 8.036006 18 6 0 -0.876031 7.013147 7.769752 19 6 0 2.938123 4.697918 11.320212 20 6 0 0.107444 6.424306 8.696804 21 6 0 -0.143058 6.371632 10.074277 22 6 0 0.779556 5.803349 10.938306 23 6 0 1.975767 5.285455 10.427485 24 6 0 2.242443 5.340142 9.055154 25 6 0 1.310186 5.907513 8.199192 26 6 0 0.061325 9.664373 2.744306 27 6 0 1.175543 9.352814 1.966121 28 6 0 1.266234 9.841952 0.672066 29 6 0 0.287193 10.640519 0.103479 30 6 0 -0.829305 10.957368 0.870825 31 6 0 -0.919836 10.467454 2.162861 32 1 0 4.075982 11.809768 5.889733 33 1 0 0.773352 12.537811 3.458310 34 1 0 0.973089 7.974695 5.303971 35 1 0 -2.195490 8.928543 4.118953 36 1 0 -2.751200 7.051624 8.938584 37 1 0 -1.057197 6.792022 10.479385 38 1 0 0.584296 5.765707 12.003923 39 1 0 3.171447 4.937484 8.667625 40 1 0 1.505847 5.947341 7.133937 41 1 0 1.965719 8.735882 2.374002 42 1 0 0.400633 11.001994 -0.911404 43 1 0 -1.628464 11.578229 0.483466 44 1 0 -0.935136 11.038215 4.903902 45 1 0 -0.171158 10.053152 6.171758 46 1 0 -0.415949 6.479007 3.655698 47 1 0 -2.191736 6.465538 3.611385 48 1 0 -1.283339 7.386228 2.398961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828614 0.000000 3 F 8.713527 5.416117 0.000000 4 O 4.660349 4.226028 4.800529 0.000000 5 N 5.455384 3.837442 5.507708 2.828114 0.000000 6 N 5.988050 5.140484 6.076846 3.061583 1.348123 7 N 7.641877 5.253162 5.409658 4.441818 2.188842 8 N 2.555499 5.214095 7.458244 2.799139 4.384625 9 N 9.343798 12.639360 13.277842 9.056289 10.180736 10 C 7.260765 5.786355 5.976576 4.017702 2.082138 11 C 6.583904 3.949209 5.078900 3.767586 1.345119 12 C 4.072459 2.987754 5.803286 2.416289 1.449873 13 C 4.022170 2.862968 4.883019 1.405511 2.479398 14 C 2.842659 2.978229 5.882737 2.440652 3.840158 15 C 3.723291 3.831088 5.624380 2.928302 5.027528 16 C 1.734084 4.173864 7.184815 2.957705 4.272338 17 C 1.716941 6.253151 9.556356 5.014547 5.939716 18 C 2.539521 6.282465 8.831708 4.117569 5.355932 19 C 8.188673 11.525856 12.374251 8.027270 9.185875 20 C 3.984498 7.575436 9.555069 4.800177 6.068899 21 C 4.696624 8.645726 10.900900 6.118363 7.059421 22 C 6.071651 9.877683 11.715120 7.006965 7.970199 23 C 6.755331 10.156827 11.316808 6.807261 8.011722 24 C 6.293542 9.271059 10.029306 5.656120 7.156189 25 C 4.977576 7.949292 9.075276 4.518624 6.132495 26 C 5.240909 2.369221 3.620487 2.355819 2.961583 27 C 6.417446 3.620972 2.346366 2.650667 3.586562 28 C 7.575792 4.072179 1.343947 4.036335 4.584173 29 C 7.802012 3.615414 2.349650 4.947076 5.053642 30 C 6.869174 2.344334 3.607736 4.795157 4.628954 31 C 5.549303 1.353449 4.062862 3.679164 3.618208 32 H 8.066259 6.860466 6.598724 4.739451 3.123442 33 H 6.731534 3.329410 4.888878 4.256008 2.134222 34 H 4.164962 4.768173 5.749198 0.974529 3.209928 35 H 2.834524 2.249451 6.202292 3.358482 4.122530 36 H 2.452787 7.156316 10.634275 6.078251 6.865062 37 H 4.417684 8.637409 11.407011 6.613973 7.305909 38 H 6.771032 10.732378 12.757226 8.027474 8.819038 39 H 7.120639 9.728923 9.893001 5.845907 7.486191 40 H 4.918580 7.345986 8.077726 3.670095 5.633651 41 H 6.582431 4.511668 2.585861 2.263387 3.717820 42 H 8.834470 4.505964 2.589252 5.990065 6.016003 43 H 7.292148 2.556657 4.508675 5.761252 5.358862 44 H 4.094582 2.295681 6.139008 3.359589 2.079096 45 H 3.531412 3.836726 6.740431 2.705696 2.048226 46 H 4.207389 4.672366 5.544367 2.582673 5.136401 47 H 3.481055 4.401126 6.593582 3.918723 5.940847 48 H 4.619268 3.528014 4.881542 3.307613 5.218789 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481009 6.442418 0.000000 9 N 9.225174 11.340756 7.628541 0.000000 10 C 1.319571 1.359511 5.768946 10.034083 0.000000 11 C 2.201633 1.320711 5.661360 11.375582 2.088905 12 C 2.435625 3.602627 3.348280 10.005511 3.475079 13 C 3.281270 4.363704 2.969700 10.016189 4.256178 14 C 4.615483 5.856801 2.477412 10.048812 5.712244 15 C 5.708848 6.853209 3.164400 10.350712 6.722715 16 C 4.748326 6.427486 1.301726 8.885643 6.007450 17 C 6.098375 8.074315 2.308075 7.753213 7.415461 18 C 5.303424 7.402520 1.381215 6.860019 6.611328 19 C 8.298856 10.465875 6.488000 1.157935 9.189559 20 C 5.692355 7.917603 2.466478 5.385869 6.926792 21 C 6.609991 8.854414 3.731797 4.830899 7.808885 22 C 7.331552 9.585789 4.877078 3.508270 8.429431 23 C 7.242045 9.464568 5.082446 2.596090 8.247584 24 C 6.414382 8.593221 4.250723 3.508516 7.414981 25 C 5.583592 7.777210 2.869302 4.832064 6.709930 26 C 3.967630 4.256088 4.434063 11.371703 4.565360 27 C 4.310328 4.309765 5.216397 11.584429 4.639224 28 C 5.374128 4.839014 6.564860 12.913069 5.452639 29 C 6.066531 5.297415 7.223486 13.976956 6.131420 30 C 5.828495 5.249922 6.683809 13.809016 6.075014 31 C 4.846335 4.747018 5.348133 12.568715 5.339867 32 H 2.099642 2.152052 6.401802 9.771394 1.080743 33 H 3.229944 2.150831 6.133987 12.303580 3.150048 34 H 3.215888 4.977356 1.977841 8.181062 4.338996 35 H 5.108560 6.101134 3.321215 10.943587 6.142784 36 H 6.974745 8.973212 3.350914 7.706363 8.280846 37 H 6.980431 9.174107 4.069010 5.637112 8.203912 38 H 8.165854 10.403359 5.836398 3.487674 9.236038 39 H 6.665800 8.739550 4.893260 3.488174 7.545653 40 H 5.160293 7.246898 2.520726 5.647836 6.257119 41 H 4.110093 4.392288 4.984840 10.808144 4.448973 42 H 7.003009 6.004083 8.298571 14.987205 6.939198 43 H 6.625283 5.927585 7.431454 14.701539 6.848268 44 H 3.264331 3.970957 4.034998 10.905884 4.128837 45 H 2.521791 4.196688 2.733828 9.136833 3.756405 46 H 5.583607 6.871962 2.968347 9.612936 6.585084 47 H 6.623977 7.853678 3.464518 10.531379 7.699989 48 H 6.029596 6.830815 4.169403 11.308737 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339820 1.550134 0.000000 14 C 4.754947 2.547340 1.559958 0.000000 15 C 5.827325 3.914036 2.551062 1.534592 0.000000 16 C 5.435138 2.956881 2.518778 1.506668 2.483358 17 C 7.216377 4.762608 4.810577 3.914174 4.677887 18 C 6.681218 4.355785 4.268534 3.669724 4.344242 19 C 10.415374 8.933320 8.936715 8.922454 9.254814 20 C 7.408696 5.334207 5.287052 4.936523 5.475403 21 C 8.397910 6.367237 6.524151 6.143342 6.765173 22 C 9.284901 7.447100 7.593987 7.342807 7.879519 23 C 9.286037 7.636767 7.628229 7.536895 7.918317 24 C 8.403327 6.804508 6.607623 6.599924 6.859400 25 C 7.418792 5.607367 5.350646 5.237017 5.548757 26 C 3.205132 2.506588 1.523979 2.531172 3.006426 27 C 3.593336 3.568860 2.536984 3.623738 3.675327 28 C 4.221518 4.698872 3.806981 4.768852 4.683657 29 C 4.521242 5.054500 4.348131 5.121317 5.137260 30 C 4.213704 4.367948 3.843129 4.414486 4.679706 31 C 3.558023 3.090513 2.553821 3.112266 3.643404 32 H 3.132517 4.460997 5.181558 6.618917 7.568542 33 H 1.081515 2.856769 3.538003 4.810383 5.840104 34 H 4.350056 2.645659 1.931015 2.509194 3.071358 35 H 4.876553 2.762278 2.165304 1.092975 2.159884 36 H 8.138830 5.719152 5.868529 4.950106 5.679070 37 H 8.633291 6.514548 6.807231 6.304205 7.042449 38 H 10.123828 8.306823 8.554103 8.274236 8.860578 39 H 8.658267 7.268950 6.956751 7.080157 7.202077 40 H 6.865415 5.126867 4.638703 4.612704 4.771643 41 H 3.907164 3.820870 2.739721 3.875050 3.818978 42 H 5.344884 6.099526 5.431068 6.173096 6.106320 43 H 4.866598 5.044452 4.688199 5.085143 5.396894 44 H 2.735806 1.091202 2.188984 2.810403 4.234241 45 H 3.311978 1.091438 2.178580 2.765552 4.189094 46 H 6.001763 4.198314 2.769942 2.164907 1.091999 47 H 6.785678 4.710342 3.502143 2.169614 1.092012 48 H 5.788100 4.239771 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608779 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227934 0.000000 21 C 4.715938 3.024234 2.501925 3.721202 1.401056 22 C 5.973095 4.402261 3.774164 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939395 3.765115 2.454976 2.421167 25 C 4.155720 3.758912 2.487246 3.722105 1.400458 26 C 3.861016 6.236315 5.758710 10.319292 6.777344 27 C 4.886682 7.252471 6.585220 10.595931 7.417485 28 C 6.136732 8.537705 7.935274 11.943170 8.798836 29 C 6.574814 8.974365 8.560528 12.967537 9.573609 30 C 5.854536 8.179469 7.946965 12.750055 9.092420 31 C 4.506649 6.814109 6.585695 11.490364 7.752081 32 H 6.803314 8.041394 7.145941 9.020157 7.254801 33 H 5.688031 7.593509 7.199369 11.311926 8.078378 34 H 2.488810 4.244441 3.228605 7.126975 3.829407 35 H 2.120834 4.259163 4.328746 9.803586 5.703633 36 H 3.488709 1.079882 2.209956 6.601551 2.936636 37 H 4.818130 2.734838 2.724670 4.588556 2.160833 38 H 6.861863 5.068366 4.649394 2.673600 3.405610 39 H 6.185299 5.879647 4.636447 2.673583 3.405819 40 H 3.776322 4.027469 2.685805 4.597540 2.150716 41 H 4.924843 7.180331 6.336992 9.863335 6.983866 42 H 7.639944 10.041106 9.638633 13.992593 10.647011 43 H 6.488376 8.720237 8.631111 13.624517 9.850645 44 H 3.342847 5.069633 4.941433 9.816850 6.063104 45 H 2.571807 3.923491 3.506003 8.053120 4.429673 46 H 2.756898 4.791122 4.174017 8.553762 5.068499 47 H 2.695048 4.494688 4.395790 9.426874 5.581166 48 H 3.437680 5.711724 5.399119 10.229197 6.520920 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791630 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038183 9.086528 9.048273 7.955064 6.740135 27 C 8.738899 9.656895 9.422231 8.215485 7.123159 28 C 10.120810 11.042774 10.790426 9.565325 8.493489 29 C 10.854737 11.875778 11.752152 10.585342 9.433367 30 C 10.305506 11.423945 11.461622 10.390963 9.153328 31 C 8.942575 10.082175 10.175541 9.153854 7.886910 32 H 8.055063 8.510674 8.220021 7.432214 6.915189 33 H 9.090247 10.064957 10.129752 9.235222 8.168537 34 H 5.154747 6.041352 5.872629 4.756417 3.573399 35 H 6.798247 8.069778 8.394585 7.545724 6.169662 36 H 2.924823 4.245388 5.261216 5.280079 4.283754 37 H 1.084662 2.135824 3.386932 3.876083 3.403842 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875744 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145306 1.083807 41 H 8.326515 9.129843 8.761514 7.499694 6.508627 42 H 11.934029 12.945468 12.795713 11.609527 10.477785 43 H 11.013571 12.184066 12.307437 11.285898 10.016242 44 H 7.009791 8.170558 8.489851 7.732913 6.498039 45 H 5.365076 6.456366 6.741768 6.029255 4.846771 46 H 6.425274 7.410946 7.280245 6.125209 4.893821 47 H 6.780477 7.934157 8.075884 7.110772 5.798519 48 H 7.825607 8.926448 8.915841 7.805288 6.523469 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386383 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532983 5.462957 6.244280 7.014471 7.069503 33 H 3.045232 3.540141 3.908164 3.884708 3.429489 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743048 4.022258 4.969797 5.021813 4.066070 36 H 7.287375 8.326466 9.605260 10.008550 9.167184 37 H 8.326640 9.166158 10.530143 11.147992 10.475040 38 H 10.060497 10.675879 12.061998 12.863616 12.365172 39 H 8.191584 8.269760 9.571448 10.685884 10.631798 40 H 5.930584 6.197795 7.548588 8.540396 8.353435 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380755 2.166433 1.083592 44 H 2.746677 3.990752 4.917877 4.969538 4.035276 45 H 3.457256 4.471181 5.688349 6.113844 5.417624 46 H 3.347384 3.694088 4.800125 5.516416 5.289811 47 H 4.007575 4.730944 5.656618 5.990072 5.435386 48 H 2.667832 3.178193 3.938663 4.280913 3.910803 31 32 33 34 35 31 C 0.000000 32 H 6.375702 0.000000 33 H 2.971776 4.165241 0.000000 34 H 4.434364 4.967781 4.926296 0.000000 35 H 2.796755 7.125201 4.719883 3.514824 0.000000 36 H 7.805909 8.862609 8.517871 5.285149 5.201969 37 H 9.093527 8.520106 9.255295 5.683809 6.805551 38 H 11.009784 9.279325 10.905258 7.065419 8.938876 39 H 9.467372 7.467473 9.521177 5.037023 8.088448 40 H 7.143315 6.520865 7.581628 2.782583 5.628285 41 H 3.371846 5.124681 4.129422 3.185818 4.516374 42 H 3.388286 7.772783 4.646726 6.937084 6.028561 43 H 2.134559 7.862700 3.941982 6.556737 4.534216 44 H 2.799877 5.165120 2.693967 3.631326 2.579798 45 H 4.099197 4.604719 3.798477 2.526329 3.094620 46 H 4.288377 7.320203 6.177581 2.623607 3.062939 47 H 4.441991 8.546108 6.759267 3.893395 2.514763 48 H 3.111564 7.776601 5.647213 3.725164 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304583 0.000000 38 H 4.709078 2.464151 0.000000 39 H 6.294502 4.960163 4.302347 0.000000 40 H 4.753803 4.298221 4.959739 2.479160 0.000000 41 H 8.257105 8.866445 10.171807 7.449248 5.535740 42 H 11.070761 12.231076 13.937651 11.671054 9.565486 43 H 9.656071 11.097410 13.092083 11.580980 9.260646 44 H 5.955641 7.009355 8.973200 8.261269 6.070293 45 H 4.829194 5.475005 7.277847 6.600942 4.538262 46 H 5.804323 6.860894 8.438136 6.353355 4.009253 47 H 5.388465 6.968730 8.867402 7.527566 5.133130 48 H 6.710682 8.105398 9.918138 8.070788 5.680665 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528823 0.000000 44 H 4.485097 5.966857 4.506947 0.000000 45 H 4.552405 7.169270 6.066816 1.778052 0.000000 46 H 3.522580 6.479402 6.126607 4.755413 4.377784 47 H 4.895918 6.910531 6.020030 4.915183 4.848631 48 H 3.518318 5.183439 4.621807 4.442183 4.752202 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358840 0.0722487 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8911067348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000012 -0.000019 0.000020 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2009 57. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000002972 -0.000001198 2 9 -0.000001015 -0.000001301 -0.000000267 3 9 0.000000957 0.000002881 0.000000929 4 8 0.000000645 0.000000843 0.000000359 5 7 -0.000002429 0.000000896 0.000000827 6 7 -0.000001635 0.000001186 0.000001351 7 7 -0.000003301 0.000001988 0.000001882 8 7 0.000000683 -0.000000896 -0.000000837 9 7 0.000001241 0.000001225 0.000000131 10 6 -0.000002442 0.000002406 0.000001426 11 6 -0.000002296 0.000001343 0.000000995 12 6 -0.000001247 -0.000000328 0.000000146 13 6 -0.000000295 -0.000000277 0.000000289 14 6 0.000000758 -0.000000794 -0.000000468 15 6 0.000001611 -0.000000978 -0.000000879 16 6 0.000000096 -0.000001531 -0.000000739 17 6 -0.000000066 -0.000002510 -0.000000996 18 6 0.000000322 -0.000001479 -0.000000785 19 6 0.000001085 0.000000891 -0.000000085 20 6 0.000000515 -0.000000873 -0.000000386 21 6 0.000000178 -0.000001404 -0.000000373 22 6 0.000000279 -0.000000763 -0.000000504 23 6 0.000001062 0.000000128 -0.000000056 24 6 0.000001226 0.000000765 -0.000000266 25 6 0.000001689 -0.000000069 -0.000000356 26 6 0.000000044 0.000000452 -0.000000043 27 6 0.000000558 0.000001374 0.000000505 28 6 0.000000576 0.000001848 0.000000462 29 6 0.000000057 0.000001212 0.000000443 30 6 -0.000000406 0.000000061 0.000000238 31 6 -0.000000554 -0.000000201 -0.000000214 32 1 -0.000002829 0.000002875 0.000001998 33 1 -0.000002507 0.000000885 0.000001161 34 1 0.000000485 0.000000550 0.000000020 35 1 0.000000138 -0.000001800 -0.000000728 36 1 0.000000086 -0.000003288 -0.000001329 37 1 -0.000000228 -0.000002191 -0.000000825 38 1 0.000000030 -0.000001224 -0.000000505 39 1 0.000001861 0.000001519 0.000000104 40 1 0.000001530 0.000000537 -0.000000217 41 1 0.000000817 0.000002021 0.000000634 42 1 0.000000137 0.000001464 0.000000590 43 1 -0.000000852 -0.000000475 0.000000069 44 1 -0.000001934 -0.000000963 0.000000201 45 1 -0.000001534 -0.000000561 0.000000195 46 1 0.000002302 -0.000000189 -0.000000705 47 1 0.000002365 -0.000001599 -0.000001329 48 1 0.000001963 -0.000000684 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000118 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= 6.28D-11 DEPred=-4.85D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46136 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.43047087D-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: 0.42572 0.57428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 -0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R37 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.112008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947782 6.665218 2 9 0 -2.011083 10.803311 2.889626 3 9 0 2.350908 9.528664 -0.057005 4 8 0 1.107001 8.410691 4.442765 5 7 0 1.134016 11.171101 5.057328 6 7 0 2.182990 10.901937 5.860223 7 7 0 2.700952 12.556572 4.412187 8 7 0 -0.483143 7.355970 6.490743 9 7 0 3.712789 4.224544 12.038982 10 6 0 3.095370 11.756883 5.438441 11 6 0 1.461397 12.153668 4.198999 12 6 0 -0.086773 10.393096 5.138053 13 6 0 -0.044961 9.172882 4.182938 14 6 0 -1.330298 8.308154 4.366305 15 6 0 -1.303768 7.079579 3.447136 16 6 0 -1.463351 7.861025 5.798932 17 6 0 -2.194685 7.256097 8.036015 18 6 0 -0.876027 7.013151 7.769755 19 6 0 2.938107 4.697883 11.320210 20 6 0 0.107444 6.424301 8.696806 21 6 0 -0.143043 6.371659 10.074283 22 6 0 0.779566 5.803368 10.938312 23 6 0 1.975756 5.285431 10.427485 24 6 0 2.242418 5.340085 9.055149 25 6 0 1.310166 5.907466 8.199188 26 6 0 0.061333 9.664371 2.744309 27 6 0 1.175554 9.352817 1.966126 28 6 0 1.266245 9.841955 0.672071 29 6 0 0.287203 10.640519 0.103483 30 6 0 -0.829298 10.957363 0.870826 31 6 0 -0.919830 10.467449 2.162862 32 1 0 4.075975 11.809813 5.889681 33 1 0 0.773288 12.537849 3.458334 34 1 0 0.973097 7.974693 5.303974 35 1 0 -2.195482 8.928530 4.118945 36 1 0 -2.751189 7.051664 8.938598 37 1 0 -1.057166 6.792083 10.479394 38 1 0 0.584318 5.765750 12.003932 39 1 0 3.171405 4.937394 8.667617 40 1 0 1.505814 5.947270 7.133930 41 1 0 1.965731 8.735888 2.374009 42 1 0 0.400643 11.001994 -0.911401 43 1 0 -1.628459 11.578221 0.483466 44 1 0 -0.935148 11.038201 4.903913 45 1 0 -0.171148 10.053147 6.171762 46 1 0 -0.415927 6.479000 3.655711 47 1 0 -2.191713 6.465524 3.611386 48 1 0 -1.283311 7.386212 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828598 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660346 4.226028 4.800530 0.000000 5 N 5.455361 3.837427 5.507705 2.828123 0.000000 6 N 5.988045 5.140469 6.076813 3.061577 1.348124 7 N 7.641852 5.253131 5.409661 4.441841 2.188842 8 N 2.555499 5.214096 7.458246 2.799144 4.384644 9 N 9.343797 12.639366 13.277850 9.056294 10.180776 10 C 7.260756 5.786331 5.976546 4.017709 2.082138 11 C 6.583871 3.949182 5.078921 3.767612 1.345119 12 C 4.072433 2.987754 5.803288 2.416289 1.449873 13 C 4.022160 2.862968 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723307 3.831095 5.624382 2.928300 5.027530 16 C 1.734084 4.173861 7.184816 2.957707 4.272340 17 C 1.716941 6.253139 9.556356 5.014545 5.939703 18 C 2.539520 6.282461 8.831709 4.117570 5.355938 19 C 8.188672 11.525861 12.374258 8.027275 9.185912 20 C 3.984498 7.575435 9.555072 4.800180 6.068917 21 C 4.696624 8.645716 10.900893 6.118355 7.059416 22 C 6.071651 9.877676 11.715115 7.006959 7.970205 23 C 6.755330 10.156830 11.316814 6.807265 8.011755 24 C 6.293541 9.271072 10.029323 5.656137 7.156247 25 C 4.977575 7.949304 9.075293 4.518642 6.132549 26 C 5.240901 2.369221 3.620487 2.355820 2.961577 27 C 6.417441 3.620973 2.346366 2.650668 3.586560 28 C 7.575788 4.072179 1.343947 4.036336 4.584168 29 C 7.802005 3.615414 2.349650 4.947077 5.053632 30 C 6.869164 2.344334 3.607736 4.795158 4.628940 31 C 5.549292 1.353449 4.062862 3.679165 3.618195 32 H 8.066256 6.860441 6.598679 4.739452 3.123442 33 H 6.731490 3.329380 4.888934 4.256043 2.134223 34 H 4.164960 4.768174 5.749198 0.974529 3.209946 35 H 2.834522 2.249451 6.202288 3.358483 4.122528 36 H 2.452787 7.156302 10.634274 6.078248 6.865044 37 H 4.417685 8.637389 11.406995 6.613956 7.305880 38 H 6.771033 10.732366 12.757215 8.027463 8.819030 39 H 7.120637 9.728943 9.893028 5.845933 7.486270 40 H 4.918578 7.346007 8.077754 3.670132 5.633731 41 H 6.582429 4.511668 2.585862 2.263387 3.717824 42 H 8.834463 4.505964 2.589252 5.990065 6.015992 43 H 7.292136 2.556657 4.508675 5.761253 5.358845 44 H 4.094536 2.295683 6.139020 3.359589 2.079095 45 H 3.531391 3.836733 6.740428 2.705690 2.048227 46 H 4.207403 4.672373 5.544374 2.582671 5.136405 47 H 3.481081 4.401132 6.593582 3.918722 5.940848 48 H 4.619283 3.528025 4.881540 3.307608 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481038 6.442446 0.000000 9 N 9.225233 11.340834 7.628540 0.000000 10 C 1.319571 1.359510 5.768980 10.034165 0.000000 11 C 2.201634 1.320710 5.661380 11.375636 2.088905 12 C 2.435626 3.602626 3.348285 10.005524 3.475080 13 C 3.281263 4.363708 2.969703 10.016195 4.256175 14 C 4.615485 5.856803 2.477411 10.048809 5.712245 15 C 5.708844 6.853215 3.164389 10.350695 6.722714 16 C 4.748338 6.427491 1.301726 8.885642 6.007462 17 C 6.098382 8.074307 2.308076 7.753212 7.415466 18 C 5.303448 7.402537 1.381215 6.860019 6.611354 19 C 8.298912 10.465946 6.487999 1.157935 9.189636 20 C 5.692392 7.917638 2.466479 5.385869 6.926837 21 C 6.610004 8.854422 3.731796 4.830899 7.808904 22 C 7.331576 9.585813 4.877077 3.508269 8.429464 23 C 7.242097 9.464630 5.082446 2.596090 8.247653 24 C 6.414459 8.593314 4.250724 3.508515 7.415079 25 C 5.583666 7.777293 2.869304 4.832064 6.710019 26 C 3.967609 4.256081 4.434065 11.371710 4.565340 27 C 4.310301 4.309768 5.216400 11.584436 4.639203 28 C 5.374096 4.839008 6.564863 12.913076 5.452608 29 C 6.066499 5.297393 7.223488 13.976963 6.131383 30 C 5.828468 5.249892 6.683810 13.809023 6.074979 31 C 4.846313 4.746994 5.348135 12.568721 5.339840 32 H 2.099642 2.152052 6.401840 9.771495 1.080743 33 H 3.229944 2.150831 6.134002 12.303626 3.150048 34 H 3.215901 4.977388 1.977845 8.181067 4.339019 35 H 5.108562 6.101126 3.321215 10.943588 6.142781 36 H 6.974749 8.973196 3.350914 7.706360 8.280847 37 H 6.980420 9.174083 4.069006 5.637112 8.203901 38 H 8.165864 10.403365 5.836397 3.487675 9.236055 39 H 6.665898 8.739673 4.893262 3.488173 7.545779 40 H 5.160390 7.247008 2.520730 5.647836 6.257234 41 H 4.110068 4.392306 4.984842 10.808151 4.448960 42 H 7.002975 6.004058 8.298572 14.987213 6.939158 43 H 6.625256 5.927547 7.431455 14.701545 6.848231 44 H 3.264335 3.970953 4.034992 10.905890 4.128838 45 H 2.521799 4.196689 2.733834 9.136840 3.756410 46 H 5.583602 6.871977 2.968333 9.612913 6.585087 47 H 6.623977 7.853682 3.464506 10.531358 7.699991 48 H 6.029584 6.830816 4.169393 11.308718 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339829 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827333 3.914036 2.551062 1.534592 0.000000 16 C 5.435138 2.956876 2.518777 1.506668 2.483358 17 C 7.216358 4.762588 4.810570 3.914174 4.677895 18 C 6.681225 4.355778 4.268532 3.669723 4.344239 19 C 10.415423 8.933331 8.936720 8.922451 9.254798 20 C 7.408718 5.334208 5.287053 4.936522 5.475395 21 C 8.397906 6.367220 6.524141 6.143339 6.765170 22 C 9.284909 7.447090 7.593981 7.342803 7.879512 23 C 9.286080 7.636776 7.628233 7.536893 7.918303 24 C 8.403398 6.804534 6.607638 6.599924 6.859379 25 C 7.418856 5.607393 5.350661 5.237017 5.548739 26 C 3.205137 2.506589 1.523979 2.531172 3.006429 27 C 3.593355 3.568862 2.536984 3.623738 3.675328 28 C 4.221532 4.698874 3.806982 4.768852 4.683660 29 C 4.521240 5.054501 4.348131 5.121317 5.137265 30 C 4.213688 4.367948 3.843129 4.414485 4.679712 31 C 3.558009 3.090514 2.553822 3.112266 3.643409 32 H 3.132517 4.460998 5.181553 6.618919 7.568538 33 H 1.081515 2.856768 3.538019 4.810385 5.840119 34 H 4.350085 2.645662 1.931015 2.509193 3.071349 35 H 4.876545 2.762280 2.165304 1.092975 2.159884 36 H 8.138803 5.719128 5.868521 4.950107 5.679081 37 H 8.633256 6.514513 6.807211 6.304200 7.042452 38 H 10.123820 8.306803 8.554092 8.274232 8.860574 39 H 8.658365 7.268991 6.956775 7.080159 7.202052 40 H 6.865506 5.126912 4.638732 4.612706 4.771617 41 H 3.907194 3.820871 2.739721 3.875049 3.818976 42 H 5.344880 6.099527 5.431068 6.173096 6.106324 43 H 4.866574 5.044452 4.688199 5.085142 5.396901 44 H 2.735800 1.091202 2.188984 2.810395 4.234237 45 H 3.311976 1.091438 2.178579 2.765557 4.189095 46 H 6.001780 4.198313 2.769943 2.164907 1.091999 47 H 6.785683 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239772 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024235 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939394 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861016 6.236309 5.758708 10.319298 6.777345 27 C 4.886682 7.252468 6.585221 10.595937 7.417488 28 C 6.136732 8.537703 7.935275 11.943176 8.798838 29 C 6.574813 8.974360 8.560527 12.967543 9.573610 30 C 5.854533 8.179461 7.946963 12.750061 9.092420 31 C 4.506647 6.814101 6.585692 11.490369 7.752081 32 H 6.803330 8.041409 7.145976 9.020251 7.254856 33 H 5.688025 7.593479 7.199366 11.311967 8.078391 34 H 2.488811 4.244440 3.228606 7.126980 3.829410 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818128 2.734842 2.724670 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405610 39 H 6.185300 5.879645 4.636447 2.673583 3.405820 40 H 3.776324 4.027465 2.685805 4.597539 2.150717 41 H 4.924844 7.180331 6.336994 9.863342 6.983869 42 H 7.639943 10.041102 9.638632 13.992600 10.647013 43 H 6.488373 8.720227 8.631108 13.624522 9.850645 44 H 3.342829 5.069596 4.941414 9.816853 6.063094 45 H 2.571807 3.923472 3.505996 8.053126 4.429671 46 H 2.756898 4.791129 4.174011 8.553740 5.068486 47 H 2.695049 4.494703 4.395789 9.426854 5.581158 48 H 3.437680 5.711732 5.399116 10.229180 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038174 9.086522 9.048277 7.955079 6.740150 27 C 8.738891 9.656890 9.422237 8.215502 7.123175 28 C 10.120803 11.042769 10.790432 9.565341 8.493505 29 C 10.854729 11.875772 11.752157 10.585358 9.433381 30 C 10.305496 11.423939 11.461626 10.390977 9.153341 31 C 8.942566 10.082168 10.175545 9.153868 7.886923 32 H 8.055094 8.510721 8.220106 7.432328 6.915289 33 H 9.090233 10.064956 10.129786 9.235285 8.168593 34 H 5.154740 6.041347 5.872633 4.756432 3.573417 35 H 6.798246 8.069777 8.394586 7.545727 6.169665 36 H 2.924827 4.245389 5.261214 5.280075 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145307 1.083807 41 H 8.326508 9.129838 8.761520 7.499711 6.508644 42 H 11.934021 12.945462 12.795718 11.609542 10.477799 43 H 11.013561 12.184060 12.307440 11.285911 10.016254 44 H 7.009763 8.170538 8.489851 7.732930 6.498054 45 H 5.365055 6.456352 6.741772 6.029276 4.846794 46 H 6.425267 7.410935 7.280225 6.125182 4.893795 47 H 6.780479 7.934153 8.075867 7.110744 5.798492 48 H 7.825603 8.926440 8.915826 7.805268 6.523451 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532959 5.462926 6.244238 7.014424 7.069461 33 H 3.045256 3.540188 3.908211 3.884735 3.429492 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022254 4.969793 5.021809 4.066067 36 H 7.287368 8.326462 9.605257 10.008544 9.167175 37 H 8.326622 9.166141 10.530126 11.147974 10.475021 38 H 10.060486 10.675868 12.061987 12.863605 12.365161 39 H 8.191608 8.269786 9.571474 10.685909 10.631820 40 H 5.930611 6.197824 7.548615 8.540421 8.353458 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746684 3.990761 4.917888 4.969550 4.035286 45 H 3.457257 4.471179 5.688348 6.113845 5.417628 46 H 3.347390 3.694094 4.800133 5.516426 5.289820 47 H 4.007576 4.730944 5.656619 5.990074 5.435390 48 H 2.667835 3.178191 3.938663 4.280918 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375671 0.000000 33 H 2.971775 4.165241 0.000000 34 H 4.434364 4.967802 4.926327 0.000000 35 H 2.796752 7.125200 4.719871 3.514824 0.000000 36 H 7.805899 8.862621 8.517831 5.285147 5.201970 37 H 9.093508 8.520107 9.255251 5.683794 6.805548 38 H 11.009772 9.279355 10.905240 7.065410 8.938874 39 H 9.467394 7.467618 9.521266 5.037047 8.088452 40 H 7.143339 6.520989 7.581710 2.782620 5.628289 41 H 3.371846 5.124656 4.129478 3.185818 4.516371 42 H 3.388286 7.772731 4.646751 6.937084 6.028557 43 H 2.134559 7.862656 3.941968 6.556737 4.534213 44 H 2.799884 5.165122 2.693955 3.631326 2.579792 45 H 4.099201 4.604726 3.798472 2.526326 3.094632 46 H 4.288385 7.320203 6.177607 2.623595 3.062939 47 H 4.441995 8.546109 6.759274 3.893387 2.514762 48 H 3.111573 7.776587 5.647231 3.725154 2.483774 36 37 38 39 40 36 H 0.000000 37 H 2.304593 0.000000 38 H 4.709082 2.464151 0.000000 39 H 6.294497 4.960164 4.302347 0.000000 40 H 4.753797 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866429 10.171796 7.449276 5.535771 42 H 11.070756 12.231058 13.937640 11.671079 9.565511 43 H 9.656060 11.097390 13.092071 11.581002 9.260667 44 H 5.955599 7.009308 8.973170 8.261301 6.070326 45 H 4.829171 5.474967 7.277823 6.600976 4.538303 46 H 5.804333 6.860894 8.438128 6.353322 4.009219 47 H 5.388484 6.968743 8.867404 7.527529 5.133090 48 H 6.710693 8.105399 9.918132 8.070764 5.680641 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485104 5.966869 4.506956 0.000000 45 H 4.552400 7.169271 6.066821 1.778052 0.000000 46 H 3.522583 6.479411 6.126616 4.755408 4.377779 47 H 4.895916 6.910534 6.020034 4.915176 4.848633 48 H 3.518312 5.183444 4.621817 4.442185 4.752205 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358844 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907538835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000002 0.000010 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2771 372. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000002961 -0.000001206 2 9 -0.000001008 -0.000001305 -0.000000270 3 9 0.000000997 0.000002870 0.000000908 4 8 0.000000488 0.000000868 0.000000226 5 7 -0.000002274 0.000000588 0.000000979 6 7 -0.000001939 0.000001419 0.000001192 7 7 -0.000002808 0.000001991 0.000001890 8 7 0.000000633 -0.000000842 -0.000000688 9 7 0.000001257 0.000001272 0.000000125 10 6 -0.000002580 0.000002422 0.000001410 11 6 -0.000002403 0.000001278 0.000001135 12 6 -0.000001322 -0.000000267 0.000000229 13 6 -0.000000187 -0.000000087 0.000000064 14 6 0.000000584 -0.000001043 -0.000000536 15 6 0.000001775 -0.000000876 -0.000000851 16 6 0.000000350 -0.000001535 -0.000000752 17 6 0.000000043 -0.000002597 -0.000001104 18 6 0.000000393 -0.000001487 -0.000000706 19 6 0.000001148 0.000000788 0.000000014 20 6 0.000000623 -0.000000920 -0.000000475 21 6 0.000000200 -0.000001423 -0.000000560 22 6 0.000000379 -0.000000860 -0.000000501 23 6 0.000000982 0.000000198 -0.000000164 24 6 0.000001344 0.000000745 -0.000000074 25 6 0.000001321 0.000000117 -0.000000295 26 6 0.000000019 0.000000396 0.000000136 27 6 0.000000519 0.000001438 0.000000466 28 6 0.000000517 0.000001843 0.000000558 29 6 0.000000082 0.000001161 0.000000467 30 6 -0.000000423 0.000000077 0.000000166 31 6 -0.000000504 -0.000000240 -0.000000035 32 1 -0.000002858 0.000002901 0.000001966 33 1 -0.000002626 0.000000842 0.000001007 34 1 0.000000480 0.000000541 0.000000091 35 1 0.000000137 -0.000001754 -0.000000745 36 1 0.000000056 -0.000003278 -0.000001356 37 1 -0.000000267 -0.000002239 -0.000000850 38 1 0.000000047 -0.000001262 -0.000000531 39 1 0.000001837 0.000001571 0.000000132 40 1 0.000001524 0.000000575 -0.000000212 41 1 0.000000850 0.000002007 0.000000603 42 1 0.000000118 0.000001476 0.000000584 43 1 -0.000000824 -0.000000470 0.000000041 44 1 -0.000001866 -0.000000904 0.000000139 45 1 -0.000001485 -0.000000577 0.000000207 46 1 0.000002269 -0.000000203 -0.000000706 47 1 0.000002300 -0.000001620 -0.000001307 48 1 0.000001943 -0.000000635 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001242 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 0.000000031 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= -3.77D-11 DEPred=-6.11D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.57774627D-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= 2.12427216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 -0.00000 -0.00000 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0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 -0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D112 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D120 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.713737D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947786 6.665219 2 9 0 -2.011082 10.803310 2.889626 3 9 0 2.350911 9.528667 -0.057002 4 8 0 1.107002 8.410692 4.442766 5 7 0 1.134013 11.171104 5.057326 6 7 0 2.182992 10.901941 5.860216 7 7 0 2.700943 12.556581 4.412181 8 7 0 -0.483143 7.355969 6.490743 9 7 0 3.712785 4.224537 12.038981 10 6 0 3.095368 11.756889 5.438431 11 6 0 1.461388 12.153675 4.198999 12 6 0 -0.086773 10.393096 5.138055 13 6 0 -0.044960 9.172882 4.182939 14 6 0 -1.330297 8.308153 4.366305 15 6 0 -1.303764 7.079578 3.447137 16 6 0 -1.463350 7.861024 5.798932 17 6 0 -2.194684 7.256100 8.036016 18 6 0 -0.876027 7.013152 7.769756 19 6 0 2.938104 4.697877 11.320210 20 6 0 0.107443 6.424300 8.696807 21 6 0 -0.143041 6.371664 10.074285 22 6 0 0.779567 5.803371 10.938313 23 6 0 1.975754 5.285427 10.427485 24 6 0 2.242413 5.340075 9.055149 25 6 0 1.310162 5.907457 8.199188 26 6 0 0.061335 9.664371 2.744310 27 6 0 1.175556 9.352818 1.966127 28 6 0 1.266248 9.841956 0.672073 29 6 0 0.287205 10.640519 0.103484 30 6 0 -0.829296 10.957363 0.870827 31 6 0 -0.919828 10.467449 2.162863 32 1 0 4.075975 11.809820 5.889666 33 1 0 0.773274 12.537856 3.458338 34 1 0 0.973098 7.974692 5.303974 35 1 0 -2.195480 8.928528 4.118944 36 1 0 -2.751188 7.051668 8.938599 37 1 0 -1.057160 6.792094 10.479397 38 1 0 0.584322 5.765758 12.003933 39 1 0 3.171398 4.937378 8.667616 40 1 0 1.505808 5.947256 7.133929 41 1 0 1.965733 8.735889 2.374011 42 1 0 0.400646 11.001995 -0.911400 43 1 0 -1.628458 11.578221 0.483467 44 1 0 -0.935151 11.038198 4.903916 45 1 0 -0.171145 10.053146 6.171763 46 1 0 -0.415923 6.479000 3.655713 47 1 0 -2.191709 6.465521 3.611386 48 1 0 -1.283307 7.386210 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828596 0.000000 3 F 8.713524 5.416117 0.000000 4 O 4.660345 4.226028 4.800530 0.000000 5 N 5.455358 3.837424 5.507704 2.828125 0.000000 6 N 5.988047 5.140466 6.076804 3.061575 1.348124 7 N 7.641850 5.253124 5.409656 4.441844 2.188842 8 N 2.555499 5.214096 7.458247 2.799145 4.384647 9 N 9.343797 12.639367 13.277850 9.056295 10.180784 10 C 7.260756 5.786325 5.976536 4.017709 2.082139 11 C 6.583866 3.949176 5.078923 3.767616 1.345119 12 C 4.072429 2.987754 5.803288 2.416289 1.449873 13 C 4.022159 2.862969 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723309 3.831096 5.624382 2.928300 5.027530 16 C 1.734084 4.173861 7.184816 2.957708 4.272341 17 C 1.716941 6.253138 9.556356 5.014545 5.939703 18 C 2.539520 6.282461 8.831709 4.117570 5.355941 19 C 8.188671 11.525862 12.374259 8.027276 9.185920 20 C 3.984498 7.575435 9.555073 4.800181 6.068922 21 C 4.696624 8.645714 10.900892 6.118353 7.059417 22 C 6.071652 9.877675 11.715114 7.006958 7.970207 23 C 6.755330 10.156831 11.316815 6.807266 8.011762 24 C 6.293540 9.271074 10.029325 5.656140 7.156259 25 C 4.977574 7.949306 9.075295 4.518646 6.132560 26 C 5.240900 2.369221 3.620487 2.355820 2.961575 27 C 6.417441 3.620973 2.346366 2.650668 3.586559 28 C 7.575787 4.072179 1.343947 4.036336 4.584165 29 C 7.802004 3.615414 2.349650 4.947077 5.053628 30 C 6.869163 2.344334 3.607736 4.795158 4.628936 31 C 5.549291 1.353449 4.062862 3.679165 3.618192 32 H 8.066258 6.860435 6.598664 4.739451 3.123442 33 H 6.731483 3.329373 4.888944 4.256049 2.134223 34 H 4.164959 4.768174 5.749198 0.974529 3.209950 35 H 2.834523 2.249451 6.202287 3.358483 4.122527 36 H 2.452788 7.156301 10.634274 6.078248 6.865043 37 H 4.417686 8.637385 11.406992 6.613952 7.305875 38 H 6.771033 10.732364 12.757213 8.027460 8.819029 39 H 7.120637 9.728947 9.893032 5.845938 7.486285 40 H 4.918577 7.346011 8.077759 3.670139 5.633746 41 H 6.582429 4.511668 2.585862 2.263387 3.717824 42 H 8.834462 4.505964 2.589252 5.990065 6.015988 43 H 7.292134 2.556657 4.508675 5.761253 5.358841 44 H 4.094529 2.295684 6.139022 3.359589 2.079095 45 H 3.531389 3.836735 6.740427 2.705688 2.048228 46 H 4.207405 4.672374 5.544375 2.582671 5.136406 47 H 3.481085 4.401133 6.593583 3.918721 5.940848 48 H 4.619285 3.528027 4.881540 3.307607 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481045 6.442452 0.000000 9 N 9.225245 11.340850 7.628540 0.000000 10 C 1.319571 1.359510 5.768986 10.034182 0.000000 11 C 2.201634 1.320710 5.661384 11.375647 2.088905 12 C 2.435626 3.602626 3.348286 10.005526 3.475080 13 C 3.281261 4.363708 2.969703 10.016195 4.256174 14 C 4.615485 5.856802 2.477410 10.048809 5.712245 15 C 5.708843 6.853215 3.164388 10.350692 6.722712 16 C 4.748341 6.427493 1.301726 8.885642 6.007465 17 C 6.098386 8.074307 2.308076 7.753212 7.415471 18 C 5.303454 7.402542 1.381215 6.860019 6.611362 19 C 8.298924 10.465961 6.487999 1.157935 9.189652 20 C 5.692401 7.917647 2.466479 5.385868 6.926847 21 C 6.610009 8.854426 3.731796 4.830899 7.808911 22 C 7.331582 9.585819 4.877077 3.508269 8.429473 23 C 7.242108 9.464643 5.082446 2.596090 8.247668 24 C 6.414475 8.593332 4.250724 3.508515 7.415099 25 C 5.583681 7.777309 2.869305 4.832063 6.710037 26 C 3.967603 4.256078 4.434066 11.371711 4.565334 27 C 4.310294 4.309766 5.216400 11.584437 4.639195 28 C 5.374087 4.839003 6.564863 12.913077 5.452598 29 C 6.066491 5.297385 7.223488 13.976964 6.131372 30 C 5.828461 5.249883 6.683810 13.809024 6.074969 31 C 4.846308 4.746987 5.348135 12.568722 5.339832 32 H 2.099642 2.152052 6.401847 9.771516 1.080743 33 H 3.229944 2.150831 6.134005 12.303635 3.150048 34 H 3.215904 4.977394 1.977846 8.181068 4.339024 35 H 5.108562 6.101124 3.321215 10.943588 6.142780 36 H 6.974753 8.973196 3.350915 7.706360 8.280851 37 H 6.980420 9.174080 4.069006 5.637112 8.203902 38 H 8.165868 10.403368 5.836396 3.487675 9.236061 39 H 6.665917 8.739697 4.893263 3.488173 7.545803 40 H 5.160409 7.247029 2.520731 5.647836 6.257256 41 H 4.110061 4.392306 4.984843 10.808152 4.448954 42 H 7.002966 6.004049 8.298572 14.987214 6.939146 43 H 6.625250 5.927537 7.431455 14.701546 6.848221 44 H 3.264337 3.970953 4.034990 10.905890 4.128839 45 H 2.521801 4.196690 2.733835 9.136840 3.756412 46 H 5.583601 6.871978 2.968330 9.612909 6.585087 47 H 6.623977 7.853682 3.464504 10.531354 7.699991 48 H 6.029582 6.830814 4.169392 11.308715 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339830 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827334 3.914035 2.551062 1.534592 0.000000 16 C 5.435138 2.956875 2.518777 1.506668 2.483358 17 C 7.216356 4.762585 4.810569 3.914175 4.677896 18 C 6.681227 4.355777 4.268532 3.669723 4.344238 19 C 10.415433 8.933333 8.936721 8.922451 9.254795 20 C 7.408723 5.334208 5.287053 4.936522 5.475394 21 C 8.397906 6.367217 6.524140 6.143338 6.765169 22 C 9.284912 7.447088 7.593980 7.342803 7.879511 23 C 9.286089 7.636778 7.628234 7.536893 7.918301 24 C 8.403412 6.804539 6.607640 6.599924 6.859376 25 C 7.418868 5.607398 5.350664 5.237017 5.548735 26 C 3.205136 2.506589 1.523980 2.531172 3.006430 27 C 3.593357 3.568862 2.536984 3.623738 3.675328 28 C 4.221532 4.698874 3.806982 4.768852 4.683661 29 C 4.521237 5.054501 4.348131 5.121317 5.137266 30 C 4.213683 4.367948 3.843130 4.414486 4.679713 31 C 3.558005 3.090514 2.553822 3.112266 3.643410 32 H 3.132516 4.460998 5.181551 6.618918 7.568536 33 H 1.081515 2.856768 3.538022 4.810384 5.840121 34 H 4.350091 2.645663 1.931015 2.509192 3.071348 35 H 4.876542 2.762280 2.165304 1.092975 2.159884 36 H 8.138800 5.719124 5.868520 4.950107 5.679082 37 H 8.633251 6.514507 6.807208 6.304199 7.042453 38 H 10.123820 8.306799 8.554089 8.274231 8.860573 39 H 8.658384 7.268998 6.956779 7.080159 7.202048 40 H 6.865524 5.126921 4.638737 4.612707 4.771612 41 H 3.907199 3.820871 2.739721 3.875049 3.818976 42 H 5.344877 6.099527 5.431068 6.173096 6.106326 43 H 4.866567 5.044453 4.688200 5.085142 5.396902 44 H 2.735799 1.091202 2.188984 2.810393 4.234236 45 H 3.311976 1.091438 2.178579 2.765558 4.189095 46 H 6.001782 4.198312 2.769943 2.164907 1.091999 47 H 6.785683 4.710341 3.502143 2.169614 1.092012 48 H 5.788108 4.239773 2.812164 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024236 2.501925 3.721202 1.401056 22 C 5.973094 4.402263 3.774164 2.455044 2.421085 23 C 6.315429 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155721 3.758910 2.487246 3.722104 1.400458 26 C 3.861016 6.236309 5.758708 10.319299 6.777345 27 C 4.886682 7.252468 6.585221 10.595938 7.417488 28 C 6.136732 8.537703 7.935275 11.943177 8.798839 29 C 6.574813 8.974360 8.560527 12.967544 9.573611 30 C 5.854533 8.179461 7.946962 12.750062 9.092420 31 C 4.506647 6.814100 6.585692 11.490370 7.752082 32 H 6.803334 8.041415 7.145985 9.020271 7.254869 33 H 5.688024 7.593475 7.199366 11.311975 8.078394 34 H 2.488812 4.244440 3.228607 7.126981 3.829411 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601549 2.936635 37 H 4.818127 2.734843 2.724670 4.588556 2.160833 38 H 6.861862 5.068368 4.649395 2.673600 3.405609 39 H 6.185301 5.879644 4.636447 2.673582 3.405820 40 H 3.776324 4.027465 2.685805 4.597539 2.150717 41 H 4.924844 7.180331 6.336994 9.863342 6.983870 42 H 7.639943 10.041102 9.638632 13.992600 10.647013 43 H 6.488373 8.720226 8.631107 13.624523 9.850645 44 H 3.342825 5.069590 4.941410 9.816853 6.063092 45 H 2.571807 3.923470 3.505995 8.053126 4.429671 46 H 2.756897 4.791130 4.174010 8.553736 5.068484 47 H 2.695049 4.494705 4.395788 9.426851 5.581156 48 H 3.437680 5.711733 5.399116 10.229177 6.520911 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038173 9.086521 9.048278 7.955082 6.740153 27 C 8.738890 9.656888 9.422238 8.215504 7.123178 28 C 10.120801 11.042768 10.790432 9.565344 8.493507 29 C 10.854727 11.875771 11.752158 10.585360 9.433384 30 C 10.305495 11.423938 11.461627 10.390979 9.153344 31 C 8.942564 10.082167 10.175546 9.153870 7.886926 32 H 8.055103 8.510733 8.220124 7.432351 6.915310 33 H 9.090231 10.064957 10.129793 9.235297 8.168604 34 H 5.154738 6.041346 5.872634 4.756435 3.573420 35 H 6.798246 8.069777 8.394586 7.545728 6.169666 36 H 2.924828 4.245390 5.261214 5.280074 4.283749 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326506 9.129837 8.761520 7.499714 6.508647 42 H 11.934020 12.945461 12.795719 11.609545 10.477802 43 H 11.013559 12.184059 12.307441 11.285913 10.016256 44 H 7.009757 8.170534 8.489851 7.732933 6.498057 45 H 5.365051 6.456349 6.741772 6.029280 4.846798 46 H 6.425266 7.410933 7.280222 6.125177 4.893791 47 H 6.780480 7.934153 8.075864 7.110739 5.798487 48 H 7.825603 8.926439 8.915824 7.805265 6.523448 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532952 5.462916 6.244224 7.014410 7.069450 33 H 3.045259 3.540196 3.908219 3.884739 3.429490 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743045 4.022254 4.969792 5.021808 4.066066 36 H 7.287367 8.326462 9.605257 10.008544 9.167174 37 H 8.326618 9.166138 10.530123 11.147971 10.475018 38 H 10.060483 10.675866 12.061985 12.863603 12.365159 39 H 8.191612 8.269791 9.571478 10.685913 10.631825 40 H 5.930616 6.197829 7.548620 8.540425 8.353462 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746685 3.990763 4.917891 4.969552 4.035288 45 H 3.457257 4.471178 5.688347 6.113845 5.417628 46 H 3.347391 3.694095 4.800134 5.516427 5.289821 47 H 4.007577 4.730944 5.656620 5.990075 5.435391 48 H 2.667835 3.178191 3.938664 4.280919 3.910814 31 32 33 34 35 31 C 0.000000 32 H 6.375663 0.000000 33 H 2.971773 4.165240 0.000000 34 H 4.434365 4.967806 4.926334 0.000000 35 H 2.796752 7.125199 4.719867 3.514824 0.000000 36 H 7.805898 8.862627 8.517825 5.285147 5.201970 37 H 9.093505 8.520111 9.255243 5.683791 6.805547 38 H 11.009770 9.279364 10.905238 7.065408 8.938874 39 H 9.467398 7.467646 9.521283 5.037051 8.088453 40 H 7.143343 6.521013 7.581726 2.782626 5.628290 41 H 3.371846 5.124647 4.129488 3.185817 4.516370 42 H 3.388286 7.772716 4.646754 6.937084 6.028557 43 H 2.134559 7.862645 3.941963 6.556737 4.534212 44 H 2.799886 5.165123 2.693953 3.631326 2.579790 45 H 4.099202 4.604728 3.798472 2.526325 3.094634 46 H 4.288386 7.320201 6.177611 2.623593 3.062939 47 H 4.441996 8.546108 6.759275 3.893386 2.514762 48 H 3.111574 7.776582 5.647234 3.725152 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304596 0.000000 38 H 4.709083 2.464151 0.000000 39 H 6.294496 4.960164 4.302347 0.000000 40 H 4.753796 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866425 10.171794 7.449280 5.535777 42 H 11.070755 12.231055 13.937638 11.671083 9.565515 43 H 9.656059 11.097387 13.092069 11.581006 9.260671 44 H 5.955592 7.009299 8.973164 8.261306 6.070331 45 H 4.829169 5.474960 7.277818 6.600982 4.538311 46 H 5.804334 6.860894 8.438127 6.353316 4.009212 47 H 5.388486 6.968746 8.867405 7.527522 5.133083 48 H 6.710695 8.105400 9.918132 8.070760 5.680637 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485106 5.966872 4.506958 0.000000 45 H 4.552399 7.169271 6.066822 1.778052 0.000000 46 H 3.522584 6.479413 6.126618 4.755407 4.377778 47 H 4.895916 6.910535 6.020035 4.915174 4.848634 48 H 3.518312 5.183446 4.621819 4.442185 4.752206 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358846 0.0722483 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907226938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 786. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 786. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000002951 -0.000001220 2 9 -0.000000995 -0.000001310 -0.000000261 3 9 0.000000999 0.000002861 0.000000904 4 8 0.000000423 0.000000853 0.000000227 5 7 -0.000002081 0.000000707 0.000000864 6 7 -0.000001988 0.000001394 0.000001248 7 7 -0.000002948 0.000002011 0.000001799 8 7 0.000000626 -0.000000871 -0.000000566 9 7 0.000001245 0.000001291 0.000000113 10 6 -0.000002630 0.000002335 0.000001561 11 6 -0.000002388 0.000001294 0.000001049 12 6 -0.000001402 -0.000000283 0.000000272 13 6 -0.000000121 -0.000000053 0.000000040 14 6 0.000000555 -0.000001099 -0.000000573 15 6 0.000001838 -0.000000872 -0.000000867 16 6 0.000000399 -0.000001518 -0.000000725 17 6 0.000000170 -0.000002623 -0.000001156 18 6 0.000000429 -0.000001499 -0.000000693 19 6 0.000001384 0.000000635 0.000000236 20 6 0.000000639 -0.000000923 -0.000000522 21 6 0.000000191 -0.000001437 -0.000000684 22 6 0.000000212 -0.000000820 -0.000000430 23 6 0.000000871 0.000000277 -0.000000270 24 6 0.000001404 0.000000781 -0.000000244 25 6 0.000001179 0.000000207 -0.000000267 26 6 -0.000000021 0.000000388 0.000000176 27 6 0.000000512 0.000001449 0.000000451 28 6 0.000000532 0.000001835 0.000000574 29 6 0.000000067 0.000001156 0.000000472 30 6 -0.000000431 0.000000090 0.000000153 31 6 -0.000000487 -0.000000252 -0.000000007 32 1 -0.000002811 0.000002910 0.000002004 33 1 -0.000002595 0.000000792 0.000001038 34 1 0.000000497 0.000000548 0.000000091 35 1 0.000000120 -0.000001742 -0.000000749 36 1 0.000000043 -0.000003276 -0.000001356 37 1 -0.000000264 -0.000002269 -0.000000855 38 1 0.000000065 -0.000001289 -0.000000511 39 1 0.000001864 0.000001573 0.000000150 40 1 0.000001531 0.000000583 -0.000000177 41 1 0.000000852 0.000002004 0.000000596 42 1 0.000000112 0.000001478 0.000000581 43 1 -0.000000814 -0.000000470 0.000000036 44 1 -0.000001844 -0.000000884 0.000000131 45 1 -0.000001474 -0.000000566 0.000000175 46 1 0.000002245 -0.000000199 -0.000000711 47 1 0.000002273 -0.000001628 -0.000001299 48 1 0.000001934 -0.000000620 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000043 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 Trust test= 0.00D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.73470406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54191 0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 -0.00000 -0.00000 2.45991 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 -0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 -0.00000 -0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 -0.00000 -0.00000 1.86854 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 0.00000 0.00000 2.25548 A6 1.79084 -0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 0.00000 0.00000 1.95437 A9 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A17 1.85976 -0.00000 0.00000 -0.00000 -0.00000 1.85976 A18 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86736 0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92539 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 -0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A32 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A33 1.91767 0.00000 0.00000 0.00000 0.00000 1.91767 A34 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 -0.00000 -0.00000 1.89380 A39 1.98793 0.00000 0.00000 -0.00000 -0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10942 0.00000 0.00000 -0.00000 -0.00000 2.10942 A44 2.24753 -0.00000 0.00000 0.00000 0.00000 2.24753 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A59 2.10168 -0.00000 0.00000 -0.00000 -0.00000 2.10168 A60 2.08659 -0.00000 0.00000 0.00000 0.00000 2.08659 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A64 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A67 2.12953 -0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A71 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 -0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A77 2.12320 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-3.14083 D120 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000032 0.000004 NO Predicted change in Energy=-1.645747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947762 6.665212 2 9 0 -2.011085 10.803319 2.889626 3 9 0 2.350896 9.528654 -0.057011 4 8 0 1.106992 8.410688 4.442760 5 7 0 1.134026 11.171086 5.057336 6 7 0 2.182983 10.901919 5.860252 7 7 0 2.700991 12.556531 4.412206 8 7 0 -0.483147 7.355979 6.490742 9 7 0 3.712809 4.224583 12.038981 10 6 0 3.095381 11.756848 5.438477 11 6 0 1.461435 12.153640 4.199002 12 6 0 -0.086773 10.393098 5.138051 13 6 0 -0.044968 9.172883 4.182935 14 6 0 -1.330308 8.308160 4.366304 15 6 0 -1.303786 7.079588 3.447131 16 6 0 -1.463358 7.861026 5.798930 17 6 0 -2.194692 7.256077 8.036008 18 6 0 -0.876031 7.013149 7.769752 19 6 0 2.938123 4.697914 11.320209 20 6 0 0.107444 6.424307 8.696803 21 6 0 -0.143054 6.371638 10.074277 22 6 0 0.779560 5.803355 10.938306 23 6 0 1.975767 5.285453 10.427483 24 6 0 2.242440 5.340134 9.055150 25 6 0 1.310183 5.907506 8.199189 26 6 0 0.061327 9.664372 2.744306 27 6 0 1.175545 9.352812 1.966121 28 6 0 1.266236 9.841949 0.672066 29 6 0 0.287196 10.640517 0.103479 30 6 0 -0.829302 10.957367 0.870824 31 6 0 -0.919834 10.467454 2.162861 32 1 0 4.075979 11.809771 5.889733 33 1 0 0.773343 12.537820 3.458320 34 1 0 0.973088 7.974693 5.303971 35 1 0 -2.195489 8.928540 4.118950 36 1 0 -2.751197 7.051635 8.938588 37 1 0 -1.057190 6.792035 10.479386 38 1 0 0.584302 5.765717 12.003923 39 1 0 3.171440 4.937470 8.667621 40 1 0 1.505841 5.947329 7.133933 41 1 0 1.965720 8.735880 2.374003 42 1 0 0.400637 11.001992 -0.911405 43 1 0 -1.628461 11.578228 0.483465 44 1 0 -0.935139 11.038213 4.903903 45 1 0 -0.171161 10.053150 6.171758 46 1 0 -0.415946 6.479006 3.655700 47 1 0 -2.191733 6.465535 3.611384 48 1 0 -1.283334 7.386225 2.398960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828612 0.000000 3 F 8.713526 5.416117 0.000000 4 O 4.660348 4.226028 4.800530 0.000000 5 N 5.455376 3.837440 5.507713 2.828115 0.000000 6 N 5.988045 5.140482 6.076846 3.061581 1.348124 7 N 7.641869 5.253157 5.409668 4.441822 2.188842 8 N 2.555499 5.214095 7.458243 2.799139 4.384626 9 N 9.343798 12.639360 13.277838 9.056286 10.180737 10 C 7.260759 5.786351 5.976579 4.017703 2.082138 11 C 6.583896 3.949206 5.078911 3.767591 1.345119 12 C 4.072452 2.987754 5.803289 2.416289 1.449873 13 C 4.022168 2.862969 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840158 15 C 3.723295 3.831091 5.624379 2.928302 5.027529 16 C 1.734084 4.173865 7.184815 2.957705 4.272337 17 C 1.716941 6.253150 9.556355 5.014546 5.939709 18 C 2.539520 6.282465 8.831706 4.117568 5.355929 19 C 8.188673 11.525856 12.374247 8.027268 9.185875 20 C 3.984498 7.575436 9.555067 4.800176 6.068897 21 C 4.696624 8.645724 10.900896 6.118359 7.059415 22 C 6.071651 9.877681 11.715116 7.006961 7.970194 23 C 6.755331 10.156826 11.316805 6.807258 8.011722 24 C 6.293542 9.271060 10.029304 5.656119 7.156194 25 C 4.977576 7.949293 9.075276 4.518624 6.132500 26 C 5.240908 2.369221 3.620487 2.355819 2.961584 27 C 6.417445 3.620973 2.346366 2.650667 3.586565 28 C 7.575791 4.072179 1.343947 4.036335 4.584177 29 C 7.802011 3.615414 2.349650 4.947076 5.053644 30 C 6.869173 2.344334 3.607736 4.795158 4.628954 31 C 5.549302 1.353449 4.062862 3.679164 3.618207 32 H 8.066253 6.860462 6.598725 4.739450 3.123442 33 H 6.731526 3.329407 4.888896 4.256016 2.134223 34 H 4.164961 4.768174 5.749198 0.974529 3.209931 35 H 2.834524 2.249453 6.202290 3.358483 4.122530 36 H 2.452787 7.156314 10.634273 6.078249 6.865053 37 H 4.417685 8.637405 11.407006 6.613968 7.305898 38 H 6.771032 10.732376 12.757221 8.027469 8.819030 39 H 7.120638 9.728925 9.893000 5.845908 7.486200 40 H 4.918580 7.345989 8.077727 3.670099 5.633661 41 H 6.582430 4.511668 2.585862 2.263387 3.717825 42 H 8.834469 4.505964 2.589252 5.990065 6.016005 43 H 7.292147 2.556657 4.508675 5.761253 5.358861 44 H 4.094573 2.295680 6.139011 3.359589 2.079096 45 H 3.531403 3.836726 6.740433 2.705696 2.048227 46 H 4.207393 4.672368 5.544365 2.582673 5.136401 47 H 3.481062 4.401129 6.593580 3.918723 5.940847 48 H 4.619273 3.528018 4.881539 3.307613 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481011 6.442421 0.000000 9 N 9.225176 11.340759 7.628541 0.000000 10 C 1.319571 1.359510 5.768949 10.034086 0.000000 11 C 2.201634 1.320710 5.661362 11.375584 2.088905 12 C 2.435625 3.602627 3.348280 10.005510 3.475080 13 C 3.281269 4.363705 2.969699 10.016187 4.256178 14 C 4.615483 5.856802 2.477411 10.048810 5.712244 15 C 5.708847 6.853212 3.164397 10.350708 6.722715 16 C 4.748326 6.427485 1.301726 8.885643 6.007450 17 C 6.098370 8.074308 2.308076 7.753213 7.415455 18 C 5.303423 7.402518 1.381215 6.860020 6.611327 19 C 8.298857 10.465877 6.488000 1.157935 9.189562 20 C 5.692354 7.917602 2.466479 5.385869 6.926792 21 C 6.609985 8.854408 3.731797 4.830899 7.808879 22 C 7.331547 9.585784 4.877078 3.508270 8.429426 23 C 7.242045 9.464569 5.082446 2.596091 8.247585 24 C 6.414387 8.593229 4.250723 3.508516 7.414989 25 C 5.583598 7.777218 2.869302 4.832064 6.709938 26 C 3.967628 4.256090 4.434063 11.371702 4.565359 27 C 4.310327 4.309772 5.216396 11.584426 4.639226 28 C 5.374127 4.839021 6.564859 12.913066 5.452640 29 C 6.066529 5.297418 7.223486 13.976953 6.131419 30 C 5.828493 5.249922 6.683809 13.809014 6.075011 31 C 4.846333 4.747017 5.348133 12.568714 5.339864 32 H 2.099642 2.152052 6.401805 9.771398 1.080743 33 H 3.229944 2.150831 6.133990 12.303582 3.150048 34 H 3.215890 4.977362 1.977841 8.181060 4.338999 35 H 5.108560 6.101134 3.321214 10.943587 6.142783 36 H 6.974738 8.973202 3.350914 7.706363 8.280838 37 H 6.980420 9.174094 4.069010 5.637112 8.203900 38 H 8.165846 10.403350 5.836398 3.487675 9.236030 39 H 6.665810 8.739563 4.893260 3.488174 7.545666 40 H 5.160305 7.246911 2.520726 5.647836 6.257133 41 H 4.110093 4.392297 4.984838 10.808141 4.448976 42 H 7.003007 6.004086 8.298570 14.987202 6.939197 43 H 6.625281 5.927583 7.431454 14.701537 6.848265 44 H 3.264333 3.970956 4.034997 10.905884 4.128838 45 H 2.521793 4.196689 2.733828 9.136833 3.756406 46 H 5.583605 6.871965 2.968343 9.612930 6.585084 47 H 6.623976 7.853680 3.464514 10.531375 7.699990 48 H 6.029595 6.830818 4.169400 11.308732 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525524 0.000000 13 C 3.339823 1.550134 0.000000 14 C 4.754948 2.547339 1.559958 0.000000 15 C 5.827329 3.914036 2.551062 1.534592 0.000000 16 C 5.435138 2.956879 2.518777 1.506668 2.483358 17 C 7.216370 4.762602 4.810574 3.914174 4.677890 18 C 6.681216 4.355782 4.268532 3.669724 4.344242 19 C 10.415375 8.933319 8.936713 8.922453 9.254810 20 C 7.408695 5.334205 5.287051 4.936523 5.475402 21 C 8.397904 6.367232 6.524148 6.143341 6.765172 22 C 9.284896 7.447096 7.593984 7.342805 7.879518 23 C 9.286038 7.636766 7.628227 7.536894 7.918314 24 C 8.403334 6.804510 6.607623 6.599923 6.859395 25 C 7.418798 5.607369 5.350646 5.237016 5.548753 26 C 3.205136 2.506589 1.523979 2.531173 3.006427 27 C 3.593345 3.568862 2.536984 3.623737 3.675326 28 C 4.221527 4.698874 3.806982 4.768852 4.683657 29 C 4.521248 5.054501 4.348131 5.121317 5.137261 30 C 4.213705 4.367948 3.843129 4.414486 4.679707 31 C 3.558024 3.090514 2.553822 3.112267 3.643406 32 H 3.132516 4.460997 5.181557 6.618916 7.568541 33 H 1.081515 2.856769 3.538008 4.810386 5.840110 34 H 4.350062 2.645660 1.931015 2.509194 3.071356 35 H 4.876553 2.762278 2.165304 1.092975 2.159884 36 H 8.138820 5.719144 5.868526 4.950107 5.679073 37 H 8.633279 6.514540 6.807226 6.304205 7.042450 38 H 10.123819 8.306817 8.554099 8.274236 8.860577 39 H 8.658279 7.268955 6.956753 7.080156 7.202072 40 H 6.865427 5.126873 4.638706 4.612703 4.771637 41 H 3.907174 3.820871 2.739721 3.875049 3.818975 42 H 5.344889 6.099527 5.431068 6.173096 6.106320 43 H 4.866597 5.044452 4.688200 5.085143 5.396896 44 H 2.735805 1.091202 2.188984 2.810401 4.234240 45 H 3.311978 1.091438 2.178580 2.765551 4.189093 46 H 6.001767 4.198313 2.769942 2.164907 1.091999 47 H 6.785681 4.710341 3.502143 2.169614 1.092012 48 H 5.788105 4.239772 2.812165 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224407 1.367031 0.000000 19 C 7.737107 6.608779 5.702090 0.000000 20 C 3.595727 2.535414 1.474240 4.227934 0.000000 21 C 4.715938 3.024234 2.501925 3.721203 1.401056 22 C 5.973095 4.402262 3.774164 2.455045 2.421085 23 C 6.315430 5.195694 4.263944 1.438155 2.789779 24 C 5.539928 4.939396 3.765115 2.454977 2.421167 25 C 4.155720 3.758912 2.487246 3.722105 1.400458 26 C 3.861016 6.236314 5.758708 10.319291 6.777342 27 C 4.886681 7.252469 6.585219 10.595929 7.417483 28 C 6.136732 8.537704 7.935273 11.943167 8.798834 29 C 6.574814 8.974364 8.560527 12.967535 9.573607 30 C 5.854535 8.179468 7.946964 12.750054 9.092419 31 C 4.506649 6.814108 6.585694 11.490363 7.752080 32 H 6.803314 8.041389 7.145940 9.020160 7.254801 33 H 5.688031 7.593502 7.199366 11.311927 8.078377 34 H 2.488810 4.244439 3.228604 7.126973 3.829405 35 H 2.120834 4.259164 4.328747 9.803586 5.703633 36 H 3.488709 1.079882 2.209956 6.601552 2.936636 37 H 4.818130 2.734839 2.724670 4.588557 2.160833 38 H 6.861864 5.068366 4.649395 2.673601 3.405610 39 H 6.185299 5.879647 4.636447 2.673583 3.405820 40 H 3.776322 4.027469 2.685805 4.597540 2.150717 41 H 4.924842 7.180330 6.336990 9.863332 6.983864 42 H 7.639944 10.041105 9.638632 13.992591 10.647010 43 H 6.488376 8.720235 8.631110 13.624515 9.850644 44 H 3.342844 5.069625 4.941429 9.816849 6.063102 45 H 2.571805 3.923483 3.505999 8.053120 4.429670 46 H 2.756898 4.791125 4.174016 8.553757 5.068496 47 H 2.695048 4.494693 4.395790 9.426870 5.581165 48 H 3.437680 5.711727 5.399119 10.229193 6.520919 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417286 2.791983 2.407332 1.386970 0.000000 26 C 8.038180 9.086525 9.048271 7.955064 6.740135 27 C 8.738895 9.656891 9.422229 8.215484 7.123159 28 C 10.120807 11.042770 10.790424 9.565324 8.493489 29 C 10.854734 11.875775 11.752150 10.585342 9.433367 30 C 10.305503 11.423943 11.461620 10.390963 9.153328 31 C 8.942573 10.082172 10.175540 9.153854 7.886910 32 H 8.055057 8.510670 8.220023 7.432223 6.915197 33 H 9.090241 10.064952 10.129752 9.235229 8.168544 34 H 5.154743 6.041348 5.872627 4.756417 3.573399 35 H 6.798247 8.069778 8.394585 7.545724 6.169662 36 H 2.924824 4.245388 5.261216 5.280079 4.283754 37 H 1.084662 2.135824 3.386933 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875753 3.392105 2.145306 1.083807 41 H 8.326511 9.129839 8.761511 7.499693 6.508626 42 H 11.934026 12.945464 12.795711 11.609526 10.477785 43 H 11.013568 12.184064 12.307435 11.285897 10.016242 44 H 7.009785 8.170554 8.489850 7.732914 6.498041 45 H 5.365070 6.456361 6.741767 6.029257 4.846774 46 H 6.425273 7.410943 7.280240 6.125202 4.893815 47 H 6.780478 7.934157 8.075881 7.110767 5.798514 48 H 7.825607 8.926446 8.915837 7.805283 6.523465 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532981 5.462957 6.244280 7.014468 7.069499 33 H 3.045240 3.540155 3.908180 3.884720 3.429495 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743048 4.022256 4.969795 5.021812 4.066070 36 H 7.287373 8.326464 9.605259 10.008549 9.167182 37 H 8.326635 9.166153 10.530138 11.147988 10.475036 38 H 10.060493 10.675874 12.061994 12.863612 12.365169 39 H 8.191585 8.269761 9.571448 10.685885 10.631799 40 H 5.930586 6.197797 7.548589 8.540397 8.353437 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380755 2.166434 1.083592 44 H 2.746678 3.990754 4.917880 4.969540 4.035277 45 H 3.457257 4.471182 5.688350 6.113845 5.417625 46 H 3.347385 3.694087 4.800125 5.516417 5.289813 47 H 4.007575 4.730942 5.656617 5.990072 5.435388 48 H 2.667833 3.178191 3.938662 4.280913 3.910806 31 32 33 34 35 31 C 0.000000 32 H 6.375699 0.000000 33 H 2.971780 4.165241 0.000000 34 H 4.434364 4.967783 4.926303 0.000000 35 H 2.796755 7.125200 4.719884 3.514824 0.000000 36 H 7.805907 8.862602 8.517861 5.285147 5.201970 37 H 9.093523 8.520095 9.255284 5.683804 6.805551 38 H 11.009781 9.279316 10.905249 7.065415 8.938876 39 H 9.467373 7.467488 9.521188 5.037024 8.088448 40 H 7.143317 6.520879 7.581640 2.782587 5.628285 41 H 3.371847 5.124682 4.129438 3.185818 4.516372 42 H 3.388286 7.772781 4.646738 6.937084 6.028560 43 H 2.134559 7.862696 3.941984 6.556737 4.534216 44 H 2.799877 5.165120 2.693965 3.631327 2.579797 45 H 4.099197 4.604721 3.798477 2.526330 3.094620 46 H 4.288379 7.320202 6.177589 2.623604 3.062939 47 H 4.441993 8.546107 6.759272 3.893392 2.514763 48 H 3.111567 7.776600 5.647221 3.725162 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304585 0.000000 38 H 4.709079 2.464151 0.000000 39 H 6.294502 4.960164 4.302347 0.000000 40 H 4.753803 4.298222 4.959740 2.479161 0.000000 41 H 8.257103 8.866439 10.171801 7.449248 5.535741 42 H 11.070760 12.231071 13.937647 11.671054 9.565487 43 H 9.656070 11.097406 13.092080 11.580981 9.260648 44 H 5.955632 7.009346 8.973194 8.261273 6.070297 45 H 4.829185 5.474995 7.277840 6.600947 4.538268 46 H 5.804327 6.860894 8.438134 6.353347 4.009245 47 H 5.388470 6.968733 8.867403 7.527559 5.133122 48 H 6.710686 8.105399 9.918137 8.070782 5.680659 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485099 5.966859 4.506948 0.000000 45 H 4.552406 7.169271 6.066817 1.778052 0.000000 46 H 3.522578 6.479403 6.126609 4.755412 4.377782 47 H 4.895915 6.910531 6.020032 4.915182 4.848630 48 H 3.518315 5.183440 4.621810 4.442184 4.752202 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358839 0.0722487 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8910887148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000000 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1638 131. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000002914 -0.000001225 2 9 -0.000000986 -0.000001317 -0.000000284 3 9 0.000001009 0.000002879 0.000000902 4 8 0.000000521 0.000000872 0.000000277 5 7 -0.000002093 0.000001005 0.000000708 6 7 -0.000001914 0.000001220 0.000001195 7 7 -0.000003230 0.000002249 0.000001592 8 7 0.000000665 -0.000000960 -0.000000540 9 7 0.000001317 0.000001190 0.000000203 10 6 -0.000002502 0.000002167 0.000001676 11 6 -0.000002516 0.000001132 0.000001212 12 6 -0.000001334 -0.000000307 0.000000251 13 6 -0.000000119 -0.000000096 0.000000155 14 6 0.000000664 -0.000000976 -0.000000580 15 6 0.000001721 -0.000000938 -0.000000888 16 6 0.000000219 -0.000001536 -0.000000707 17 6 0.000000136 -0.000002565 -0.000001103 18 6 0.000000422 -0.000001493 -0.000000798 19 6 0.000000826 0.000001031 -0.000000317 20 6 0.000000549 -0.000000857 -0.000000532 21 6 0.000000220 -0.000001405 -0.000000518 22 6 0.000000551 -0.000000885 -0.000000520 23 6 0.000001089 0.000000114 -0.000000034 24 6 0.000001259 0.000000707 0.000000022 25 6 0.000001453 0.000000030 -0.000000273 26 6 0.000000025 0.000000419 0.000000056 27 6 0.000000506 0.000001426 0.000000500 28 6 0.000000540 0.000001818 0.000000572 29 6 0.000000066 0.000001198 0.000000440 30 6 -0.000000440 0.000000071 0.000000208 31 6 -0.000000519 -0.000000261 -0.000000083 32 1 -0.000002729 0.000002912 0.000001994 33 1 -0.000002476 0.000000814 0.000001170 34 1 0.000000472 0.000000561 0.000000057 35 1 0.000000110 -0.000001755 -0.000000745 36 1 0.000000040 -0.000003281 -0.000001330 37 1 -0.000000265 -0.000002200 -0.000000830 38 1 0.000000036 -0.000001223 -0.000000549 39 1 0.000001806 0.000001546 0.000000115 40 1 0.000001517 0.000000537 -0.000000203 41 1 0.000000826 0.000002029 0.000000604 42 1 0.000000127 0.000001479 0.000000577 43 1 -0.000000831 -0.000000471 0.000000046 44 1 -0.000001889 -0.000000956 0.000000188 45 1 -0.000001490 -0.000000554 0.000000176 46 1 0.000002275 -0.000000190 -0.000000702 47 1 0.000002313 -0.000001617 -0.000001314 48 1 0.000001948 -0.000000650 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000087 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.82D-11 DEPred=-1.65D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46136 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.66279506D-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= 2.12427211D-03 Quartic linear search produced a step of -0.26283. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 0.00000 0.00000 3.27694 R2 3.24455 -0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 -0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 -0.00000 -0.00000 2.54191 R9 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 -0.00000 -0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94789 0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 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-0.00000 0.00000 1.86854 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A5 2.25548 -0.00000 -0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 -0.00000 -0.00000 -0.00000 -0.00000 1.79084 A7 1.78718 0.00000 -0.00000 0.00000 0.00000 1.78718 A8 1.95437 -0.00000 -0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15269 0.00000 -0.00000 0.00000 0.00000 2.15269 A12 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94483 A16 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 0.00000 -0.00000 0.00000 0.00000 1.93278 A19 1.91821 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.364937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947752 6.665206 2 9 0 -2.011089 10.803315 2.889625 3 9 0 2.350898 9.528666 -0.057011 4 8 0 1.106992 8.410686 4.442756 5 7 0 1.134024 11.171080 5.057342 6 7 0 2.182980 10.901908 5.860259 7 7 0 2.700991 12.556526 4.412221 8 7 0 -0.483145 7.355976 6.490738 9 7 0 3.712809 4.224592 12.038985 10 6 0 3.095380 11.756838 5.438488 11 6 0 1.461435 12.153637 4.199013 12 6 0 -0.086776 10.393093 5.138051 13 6 0 -0.044968 9.172880 4.182933 14 6 0 -1.330308 8.308156 4.366300 15 6 0 -1.303787 7.079586 3.447124 16 6 0 -1.463358 7.861019 5.798925 17 6 0 -2.194691 7.256074 8.036004 18 6 0 -0.876029 7.013147 7.769748 19 6 0 2.938124 4.697923 11.320211 20 6 0 0.107447 6.424309 8.696801 21 6 0 -0.143044 6.371660 10.074277 22 6 0 0.779569 5.803380 10.938308 23 6 0 1.975769 5.285460 10.427484 24 6 0 2.242434 5.340120 9.055149 25 6 0 1.310177 5.907491 8.199186 26 6 0 0.061325 9.664372 2.744304 27 6 0 1.175545 9.352817 1.966120 28 6 0 1.266237 9.841957 0.672066 29 6 0 0.287196 10.640525 0.103480 30 6 0 -0.829304 10.957370 0.870825 31 6 0 -0.919836 10.467454 2.162860 32 1 0 4.075977 11.809758 5.889746 33 1 0 0.773344 12.537822 3.458333 34 1 0 0.973091 7.974692 5.303968 35 1 0 -2.195489 8.928537 4.118948 36 1 0 -2.751195 7.051631 8.938584 37 1 0 -1.057174 6.792072 10.479386 38 1 0 0.584319 5.765758 12.003927 39 1 0 3.171428 4.937442 8.667619 40 1 0 1.505829 5.947299 7.133929 41 1 0 1.965721 8.735885 2.374001 42 1 0 0.400637 11.002002 -0.911403 43 1 0 -1.628464 11.578231 0.483467 44 1 0 -0.935140 11.038209 4.903901 45 1 0 -0.171169 10.053142 6.171757 46 1 0 -0.415945 6.479005 3.655688 47 1 0 -2.191732 6.465530 3.611378 48 1 0 -1.283340 7.386225 2.398953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828611 0.000000 3 F 8.713527 5.416117 0.000000 4 O 4.660349 4.226029 4.800529 0.000000 5 N 5.455374 3.837445 5.507714 2.828113 0.000000 6 N 5.988040 5.140487 6.076847 3.061577 1.348124 7 N 7.641866 5.253165 5.409670 4.441819 2.188841 8 N 2.555499 5.214094 7.458244 2.799139 4.384619 9 N 9.343797 12.639359 13.277842 9.056288 10.180725 10 C 7.260755 5.786358 5.976580 4.017699 2.082139 11 C 6.583894 3.949214 5.078913 3.767589 1.345119 12 C 4.072451 2.987755 5.803288 2.416289 1.449873 13 C 4.022168 2.862969 4.883019 1.405511 2.479399 14 C 2.842660 2.978230 5.882738 2.440653 3.840157 15 C 3.723295 3.831088 5.624382 2.928304 5.027529 16 C 1.734084 4.173864 7.184816 2.957706 4.272334 17 C 1.716941 6.253147 9.556356 5.014546 5.939701 18 C 2.539520 6.282463 8.831707 4.117568 5.355919 19 C 8.188671 11.525854 12.374251 8.027269 9.185862 20 C 3.984498 7.575433 9.555068 4.800176 6.068885 21 C 4.696624 8.645715 10.900891 6.118354 7.059389 22 C 6.071651 9.877673 11.715112 7.006957 7.970169 23 C 6.755330 10.156824 11.316808 6.807259 8.011709 24 C 6.293541 9.271065 10.029314 5.656127 7.156195 25 C 4.977575 7.949299 9.075285 4.518632 6.132502 26 C 5.240908 2.369222 3.620487 2.355819 2.961587 27 C 6.417445 3.620973 2.346366 2.650667 3.586567 28 C 7.575792 4.072179 1.343947 4.036335 4.584179 29 C 7.802012 3.615414 2.349650 4.947076 5.053648 30 C 6.869173 2.344334 3.607736 4.795157 4.628959 31 C 5.549302 1.353449 4.062862 3.679165 3.618212 32 H 8.066248 6.860468 6.598726 4.739445 3.123442 33 H 6.731526 3.329416 4.888899 4.256015 2.134222 34 H 4.164963 4.768175 5.749198 0.974529 3.209926 35 H 2.834523 2.249451 6.202292 3.358482 4.122529 36 H 2.452787 7.156312 10.634274 6.078249 6.865044 37 H 4.417685 8.637390 11.406996 6.613957 7.305862 38 H 6.771032 10.732364 12.757214 8.027462 8.818998 39 H 7.120637 9.728935 9.893016 5.845921 7.486211 40 H 4.918578 7.346000 8.077743 3.670117 5.633679 41 H 6.582431 4.511668 2.585862 2.263386 3.717824 42 H 8.834469 4.505964 2.589252 5.990064 6.016009 43 H 7.292147 2.556657 4.508675 5.761253 5.358866 44 H 4.094575 2.295681 6.139007 3.359589 2.079095 45 H 3.531398 3.836725 6.740433 2.705698 2.048227 46 H 4.207395 4.672365 5.544365 2.582673 5.136400 47 H 3.481060 4.401129 6.593585 3.918724 5.940847 48 H 4.619271 3.528014 4.881546 3.307618 5.218794 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481001 6.442413 0.000000 9 N 9.225160 11.340741 7.628541 0.000000 10 C 1.319571 1.359510 5.768939 10.034066 0.000000 11 C 2.201634 1.320710 5.661356 11.375570 2.088905 12 C 2.435625 3.602626 3.348276 10.005505 3.475080 13 C 3.281267 4.363705 2.969698 10.016187 4.256177 14 C 4.615480 5.856802 2.477412 10.048811 5.712242 15 C 5.708845 6.853213 3.164401 10.350715 6.722714 16 C 4.748321 6.427483 1.301726 8.885643 6.007446 17 C 6.098359 8.074299 2.308076 7.753211 7.415444 18 C 5.303409 7.402507 1.381215 6.860019 6.611313 19 C 8.298840 10.465859 6.488000 1.157935 9.189541 20 C 5.692338 7.917587 2.466479 5.385868 6.926775 21 C 6.609954 8.854376 3.731796 4.830899 7.808845 22 C 7.331516 9.585752 4.877077 3.508269 8.429392 23 C 7.242028 9.464551 5.082446 2.596090 8.247565 24 C 6.414385 8.593228 4.250725 3.508515 7.414986 25 C 5.583598 7.777219 2.869305 4.832064 6.709937 26 C 3.967630 4.256094 4.434062 11.371702 4.565361 27 C 4.310328 4.309774 5.216397 11.584429 4.639227 28 C 5.374129 4.839025 6.564860 12.913069 5.452643 29 C 6.066533 5.297426 7.223486 13.976955 6.131424 30 C 5.828498 5.249931 6.683808 13.809015 6.075018 31 C 4.846337 4.747024 5.348133 12.568714 5.339870 32 H 2.099642 2.152052 6.401794 9.771374 1.080743 33 H 3.229944 2.150831 6.133986 12.303570 3.150048 34 H 3.215880 4.977354 1.977842 8.181061 4.338990 35 H 5.108557 6.101133 3.321214 10.943586 6.142782 36 H 6.974727 8.973192 3.350914 7.706360 8.280826 37 H 6.980379 9.174052 4.069006 5.637112 8.203856 38 H 8.165808 10.403309 5.836397 3.487674 9.235987 39 H 6.665820 8.739574 4.893263 3.488173 7.545676 40 H 5.160321 7.246929 2.520731 5.647836 6.257150 41 H 4.110091 4.392296 4.984839 10.808144 4.448974 42 H 7.003011 6.004094 8.298570 14.987205 6.939203 43 H 6.625286 5.927592 7.431454 14.701537 6.848273 44 H 3.264333 3.970955 4.034996 10.905880 4.128838 45 H 2.521795 4.196689 2.733822 9.136828 3.756408 46 H 5.583602 6.871964 2.968350 9.612942 6.585081 47 H 6.623973 7.853681 3.464516 10.531380 7.699988 48 H 6.029597 6.830823 4.169404 11.308741 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339824 1.550134 0.000000 14 C 4.754949 2.547338 1.559958 0.000000 15 C 5.827331 3.914036 2.551062 1.534592 0.000000 16 C 5.435136 2.956878 2.518777 1.506668 2.483359 17 C 7.216362 4.762597 4.810573 3.914174 4.677893 18 C 6.681207 4.355776 4.268531 3.669724 4.344246 19 C 10.415361 8.933313 8.936712 8.922453 9.254817 20 C 7.408683 5.334199 5.287049 4.936523 5.475407 21 C 8.397877 6.367214 6.524139 6.143339 6.765179 22 C 9.284870 7.447080 7.593977 7.342804 7.879525 23 C 9.286024 7.636760 7.628226 7.536895 7.918321 24 C 8.403335 6.804514 6.607628 6.599926 6.859401 25 C 7.418801 5.607375 5.350652 5.237019 5.548758 26 C 3.205140 2.506589 1.523980 2.531173 3.006427 27 C 3.593347 3.568861 2.536984 3.623738 3.675328 28 C 4.221531 4.698874 3.806982 4.768853 4.683659 29 C 4.521254 5.054501 4.348131 5.121318 5.137262 30 C 4.213713 4.367949 3.843130 4.414486 4.679707 31 C 3.558031 3.090515 2.553823 3.112267 3.643405 32 H 3.132517 4.460997 5.181556 6.618914 7.568539 33 H 1.081515 2.856768 3.538010 4.810388 5.840115 34 H 4.350056 2.645658 1.931015 2.509196 3.071361 35 H 4.876554 2.762275 2.165303 1.092975 2.159884 36 H 8.138812 5.719139 5.868525 4.950107 5.679077 37 H 8.633242 6.514514 6.807212 6.304200 7.042457 38 H 10.123785 8.306796 8.554089 8.274233 8.860585 39 H 8.658290 7.268966 6.956763 7.080162 7.202077 40 H 6.865445 5.126890 4.638720 4.612709 4.771640 41 H 3.907173 3.820870 2.739720 3.875050 3.818979 42 H 5.344895 6.099527 5.431069 6.173097 6.106322 43 H 4.866606 5.044453 4.688200 5.085143 5.396896 44 H 2.735803 1.091202 2.188985 2.810403 4.234241 45 H 3.311978 1.091438 2.178580 2.765548 4.189091 46 H 6.001767 4.198313 2.769941 2.164907 1.091999 47 H 6.785684 4.710341 3.502144 2.169614 1.092012 48 H 5.788110 4.239773 2.812167 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737107 6.608777 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227933 0.000000 21 C 4.715936 3.024235 2.501925 3.721202 1.401056 22 C 5.973094 4.402262 3.774164 2.455044 2.421085 23 C 6.315430 5.195693 4.263944 1.438155 2.789779 24 C 5.539929 4.939393 3.765115 2.454976 2.421167 25 C 4.155722 3.758910 2.487246 3.722105 1.400458 26 C 3.861017 6.236313 5.758707 10.319291 6.777341 27 C 4.886682 7.252470 6.585219 10.595931 7.417484 28 C 6.136733 8.537705 7.935273 11.943169 8.798835 29 C 6.574814 8.974364 8.560527 12.967536 9.573607 30 C 5.854536 8.179467 7.946963 12.750054 9.092418 31 C 4.506650 6.814106 6.585693 11.490362 7.752079 32 H 6.803309 8.041377 7.145925 9.020136 7.254781 33 H 5.688031 7.593496 7.199359 11.311915 8.078368 34 H 2.488812 4.244441 3.228605 7.126974 3.829406 35 H 2.120834 4.259162 4.328745 9.803585 5.703632 36 H 3.488710 1.079882 2.209956 6.601548 2.936635 37 H 4.818127 2.734842 2.724670 4.588556 2.160833 38 H 6.861862 5.068367 4.649394 2.673600 3.405610 39 H 6.185301 5.879645 4.636447 2.673583 3.405820 40 H 3.776325 4.027466 2.685805 4.597540 2.150717 41 H 4.924843 7.180330 6.336991 9.863335 6.983865 42 H 7.639945 10.041105 9.638632 13.992592 10.647010 43 H 6.488376 8.720234 8.631109 13.624514 9.850643 44 H 3.342846 5.069624 4.941426 9.816844 6.063098 45 H 2.571801 3.923474 3.505991 8.053114 4.429662 46 H 2.756901 4.791132 4.174024 8.553768 5.068506 47 H 2.695047 4.494695 4.395793 9.426874 5.581169 48 H 3.437680 5.711729 5.399123 10.229202 6.520925 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038173 9.086519 9.048271 7.955071 6.740143 27 C 8.738889 9.656886 9.422231 8.215493 7.123167 28 C 10.120801 11.042766 10.790426 9.565332 8.493497 29 C 10.854727 11.875769 11.752151 10.585349 9.433375 30 C 10.305495 11.423936 11.461620 10.390969 9.153335 31 C 8.942565 10.082165 10.175539 9.153860 7.886917 32 H 8.055020 8.510632 8.220000 7.432218 6.915194 33 H 9.090217 10.064928 10.129741 9.235231 8.168548 34 H 5.154738 6.041344 5.872627 4.756423 3.573407 35 H 6.798242 8.069774 8.394583 7.545726 6.169665 36 H 2.924826 4.245388 5.261214 5.280074 4.283750 37 H 1.084662 2.135825 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392105 2.145307 1.083807 41 H 8.326506 9.129835 8.761513 7.499702 6.508635 42 H 11.934020 12.945459 12.795712 11.609534 10.477793 43 H 11.013560 12.184057 12.307434 11.285903 10.016248 44 H 7.009770 8.170540 8.489845 7.732920 6.498047 45 H 5.365050 6.456345 6.741761 6.029262 4.846780 46 H 6.425285 7.410956 7.280252 6.125212 4.893823 47 H 6.780487 7.934165 8.075885 7.110768 5.798513 48 H 7.825613 8.926453 8.915846 7.805291 6.523472 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532984 5.462958 6.244282 7.014474 7.069506 33 H 3.045246 3.540159 3.908185 3.884728 3.429506 34 H 3.199720 3.616828 5.002712 5.884062 5.638950 35 H 2.743048 4.022257 4.969797 5.021813 4.066071 36 H 7.287372 8.326464 9.605260 10.008549 9.167181 37 H 8.326622 9.166142 10.530127 11.147975 10.475022 38 H 10.060483 10.675866 12.061985 12.863603 12.365158 39 H 8.191597 8.269775 9.571463 10.685899 10.631811 40 H 5.930601 6.197813 7.548605 8.540412 8.353450 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874686 3.380756 2.166434 1.083592 44 H 2.746676 3.990751 4.917877 4.969537 4.035275 45 H 3.457257 4.471183 5.688351 6.113845 5.417625 46 H 3.347382 3.694086 4.800123 5.516415 5.289809 47 H 4.007577 4.730946 5.656621 5.990076 5.435390 48 H 2.667835 3.178198 3.938667 4.280916 3.910806 31 32 33 34 35 31 C 0.000000 32 H 6.375704 0.000000 33 H 2.971790 4.165241 0.000000 34 H 4.434365 4.967773 4.926299 0.000000 35 H 2.796755 7.125198 4.719886 3.514825 0.000000 36 H 7.805906 8.862588 8.517854 5.285148 5.201969 37 H 9.093509 8.520047 9.255249 5.683795 6.805543 38 H 11.009770 9.279268 10.905218 7.065408 8.938870 39 H 9.467385 7.467497 9.521200 5.037035 8.088452 40 H 7.143331 6.520895 7.581658 2.782605 5.628290 41 H 3.371846 5.124679 4.129438 3.185817 4.516373 42 H 3.388286 7.772787 4.646745 6.937084 6.028562 43 H 2.134559 7.862704 3.941995 6.556738 4.534216 44 H 2.799876 5.165120 2.693961 3.631327 2.579796 45 H 4.099197 4.604723 3.798475 2.526330 3.094614 46 H 4.288376 7.320198 6.177590 2.623609 3.062939 47 H 4.441995 8.546104 6.759277 3.893396 2.514765 48 H 3.111566 7.776603 5.647228 3.725169 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.304593 0.000000 38 H 4.709081 2.464151 0.000000 39 H 6.294496 4.960164 4.302347 0.000000 40 H 4.753797 4.298222 4.959740 2.479161 0.000000 41 H 8.257104 8.866429 10.171794 7.449264 5.535758 42 H 11.070760 12.231059 13.937638 11.671069 9.565502 43 H 9.656068 11.097392 13.092069 11.580993 9.260661 44 H 5.955630 7.009323 8.973175 8.261285 6.070314 45 H 4.829176 5.474966 7.277818 6.600959 4.538286 46 H 5.804334 6.860907 8.438148 6.353355 4.009250 47 H 5.388473 6.968743 8.867413 7.527557 5.133116 48 H 6.710688 8.105404 9.918144 8.070791 5.680666 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485096 5.966856 4.506946 0.000000 45 H 4.552407 7.169271 6.066816 1.778052 0.000000 46 H 3.522578 6.479400 6.126605 4.755412 4.377781 47 H 4.895919 6.910535 6.020034 4.915183 4.848625 48 H 3.518323 5.183443 4.621808 4.442184 4.752201 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358840 0.0722487 0.0650757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8912182371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000002853 -0.000001190 2 9 -0.000000949 -0.000001319 -0.000000292 3 9 0.000001076 0.000002842 0.000000845 4 8 0.000000491 0.000000781 0.000000269 5 7 -0.000002028 0.000000665 0.000000920 6 7 -0.000002085 0.000001412 0.000001030 7 7 -0.000002622 0.000002154 0.000001728 8 7 0.000000559 -0.000000941 -0.000000595 9 7 0.000001297 0.000001247 0.000000166 10 6 -0.000002670 0.000002306 0.000001527 11 6 -0.000002634 0.000001135 0.000001362 12 6 -0.000001376 -0.000000291 0.000000279 13 6 -0.000000216 0.000000081 0.000000076 14 6 0.000000557 -0.000001058 -0.000000647 15 6 0.000001851 -0.000000838 -0.000000825 16 6 0.000000425 -0.000001509 -0.000000677 17 6 0.000000025 -0.000002644 -0.000001102 18 6 0.000000465 -0.000001440 -0.000000826 19 6 0.000000967 0.000000891 -0.000000174 20 6 0.000000617 -0.000000927 -0.000000519 21 6 0.000000203 -0.000001406 -0.000000520 22 6 0.000000481 -0.000000945 -0.000000518 23 6 0.000001049 0.000000160 -0.000000090 24 6 0.000001354 0.000000753 0.000000058 25 6 0.000001318 0.000000095 -0.000000303 26 6 0.000000073 0.000000415 0.000000152 27 6 0.000000522 0.000001450 0.000000453 28 6 0.000000422 0.000001846 0.000000686 29 6 0.000000095 0.000001176 0.000000412 30 6 -0.000000423 0.000000082 0.000000169 31 6 -0.000000531 -0.000000277 0.000000038 32 1 -0.000002817 0.000002930 0.000001967 33 1 -0.000002608 0.000000855 0.000000970 34 1 0.000000449 0.000000525 0.000000079 35 1 0.000000067 -0.000001809 -0.000000801 36 1 0.000000043 -0.000003300 -0.000001365 37 1 -0.000000274 -0.000002255 -0.000000849 38 1 0.000000022 -0.000001276 -0.000000560 39 1 0.000001829 0.000001605 0.000000120 40 1 0.000001531 0.000000599 -0.000000196 41 1 0.000000840 0.000002014 0.000000585 42 1 0.000000107 0.000001477 0.000000582 43 1 -0.000000830 -0.000000464 0.000000035 44 1 -0.000001911 -0.000001005 0.000000174 45 1 -0.000001395 -0.000000457 0.000000184 46 1 0.000002256 -0.000000212 -0.000000699 47 1 0.000002279 -0.000001629 -0.000001323 48 1 0.000001953 -0.000000641 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001243 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 0.000000050 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= 4.68D-11 DEPred=-1.36D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.21065953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12427211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 0.00000 -0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 0.00000 -0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54191 0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64386 -0.00000 0.00000 -0.00000 -0.00000 2.64386 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 -0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56247 0.00000 0.00000 0.00000 0.00000 1.56247 A2 1.86854 -0.00000 0.00000 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0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.01950 0.00000 0.00000 0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 0.00000 0.00000 3.10945 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D110 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D111 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D120 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.472584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947786 6.665221 2 9 0 -2.011080 10.803314 2.889628 3 9 0 2.350904 9.528657 -0.057007 4 8 0 1.107001 8.410689 4.442765 5 7 0 1.134020 11.171102 5.057323 6 7 0 2.182998 10.901940 5.860215 7 7 0 2.700953 12.556574 4.412176 8 7 0 -0.483144 7.355973 6.490746 9 7 0 3.712786 4.224540 12.038983 10 6 0 3.095375 11.756885 5.438430 11 6 0 1.461398 12.153669 4.198993 12 6 0 -0.086768 10.393097 5.138054 13 6 0 -0.044960 9.172882 4.182939 14 6 0 -1.330299 8.308157 4.366308 15 6 0 -1.303773 7.079582 3.447139 16 6 0 -1.463351 7.861029 5.798935 17 6 0 -2.194686 7.256098 8.036017 18 6 0 -0.876028 7.013153 7.769758 19 6 0 2.938105 4.697880 11.320211 20 6 0 0.107443 6.424302 8.696809 21 6 0 -0.143055 6.371636 10.074283 22 6 0 0.779554 5.803344 10.938311 23 6 0 1.975755 5.285429 10.427486 24 6 0 2.242427 5.340107 9.055154 25 6 0 1.310176 5.907488 8.199193 26 6 0 0.061334 9.664371 2.744309 27 6 0 1.175553 9.352813 1.966125 28 6 0 1.266243 9.841950 0.672069 29 6 0 0.287202 10.640515 0.103482 30 6 0 -0.829297 10.957363 0.870826 31 6 0 -0.919828 10.467450 2.162863 32 1 0 4.075982 11.809817 5.889666 33 1 0 0.773287 12.537848 3.458329 34 1 0 0.973096 7.974692 5.303974 35 1 0 -2.195481 8.928535 4.118949 36 1 0 -2.751190 7.051666 8.938600 37 1 0 -1.057186 6.792042 10.479393 38 1 0 0.584297 5.765708 12.003928 39 1 0 3.171424 4.937433 8.667624 40 1 0 1.505833 5.947310 7.133937 41 1 0 1.965729 8.735882 2.374007 42 1 0 0.400642 11.001990 -0.911402 43 1 0 -1.628458 11.578222 0.483467 44 1 0 -0.935145 11.038201 4.903917 45 1 0 -0.171139 10.053148 6.171763 46 1 0 -0.415933 6.479001 3.655714 47 1 0 -2.191719 6.465528 3.611390 48 1 0 -1.283316 7.386214 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828599 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660347 4.226029 4.800531 0.000000 5 N 5.455365 3.837424 5.507704 2.828125 0.000000 6 N 5.988053 5.140467 6.076810 3.061579 1.348124 7 N 7.641857 5.253126 5.409660 4.441845 2.188842 8 N 2.555499 5.214096 7.458247 2.799145 4.384647 9 N 9.343797 12.639367 13.277852 9.056295 10.180782 10 C 7.260762 5.786327 5.976543 4.017713 2.082138 11 C 6.583874 3.949177 5.078922 3.767615 1.345119 12 C 4.072436 2.987754 5.803289 2.416289 1.449873 13 C 4.022162 2.862969 4.883020 1.405511 2.479399 14 C 2.842660 2.978230 5.882736 2.440653 3.840159 15 C 3.723305 3.831094 5.624382 2.928301 5.027530 16 C 1.734084 4.173861 7.184817 2.957708 4.272342 17 C 1.716941 6.253141 9.556357 5.014547 5.939710 18 C 2.539520 6.282462 8.831710 4.117571 5.355944 19 C 8.188672 11.525861 12.374260 8.027276 9.185917 20 C 3.984498 7.575436 9.555074 4.800181 6.068923 21 C 4.696624 8.645724 10.900902 6.118364 7.059439 22 C 6.071651 9.877684 11.715123 7.006967 7.970225 23 C 6.755331 10.156831 11.316816 6.807266 8.011761 24 C 6.293542 9.271066 10.029317 5.656130 7.156236 25 C 4.977576 7.949297 9.075286 4.518633 6.132536 26 C 5.240902 2.369221 3.620487 2.355820 2.961575 27 C 6.417442 3.620972 2.346366 2.650668 3.586559 28 C 7.575788 4.072179 1.343947 4.036336 4.584166 29 C 7.802006 3.615414 2.349650 4.947077 5.053629 30 C 6.869165 2.344334 3.607736 4.795158 4.628937 31 C 5.549293 1.353449 4.062862 3.679165 3.618193 32 H 8.066264 6.860437 6.598675 4.739456 3.123442 33 H 6.731491 3.329374 4.888936 4.256045 2.134223 34 H 4.164960 4.768174 5.749199 0.974529 3.209948 35 H 2.834523 2.249451 6.202287 3.358483 4.122527 36 H 2.452787 7.156304 10.634275 6.078249 6.865050 37 H 4.417684 8.637404 11.407010 6.613970 7.305914 38 H 6.771032 10.732377 12.757228 8.027474 8.819059 39 H 7.120639 9.728933 9.893016 5.845920 7.486248 40 H 4.918581 7.345993 8.077740 3.670111 5.633700 41 H 6.582430 4.511668 2.585862 2.263387 3.717824 42 H 8.834463 4.505964 2.589252 5.990066 6.015989 43 H 7.292137 2.556657 4.508675 5.761253 5.358842 44 H 4.094535 2.295685 6.139024 3.359589 2.079096 45 H 3.531398 3.836736 6.740428 2.705688 2.048227 46 H 4.207401 4.672373 5.544374 2.582672 5.136407 47 H 3.481078 4.401131 6.593582 3.918723 5.940849 48 H 4.619282 3.528025 4.881539 3.307609 5.218788 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.481045 6.442451 0.000000 9 N 9.225242 11.340846 7.628541 0.000000 10 C 1.319571 1.359510 5.768986 10.034178 0.000000 11 C 2.201634 1.320710 5.661383 11.375644 2.088904 12 C 2.435626 3.602627 3.348285 10.005524 3.475080 13 C 3.281264 4.363709 2.969703 10.016195 4.256176 14 C 4.615487 5.856803 2.477411 10.048809 5.712247 15 C 5.708846 6.853216 3.164390 10.350695 6.722716 16 C 4.748343 6.427494 1.301726 8.885642 6.007467 17 C 6.098392 8.074314 2.308076 7.753212 7.415476 18 C 5.303457 7.402545 1.381215 6.860019 6.611364 19 C 8.298921 10.465957 6.487999 1.157935 9.189648 20 C 5.692401 7.917647 2.466479 5.385868 6.926848 21 C 6.610033 8.854451 3.731798 4.830898 7.808936 22 C 7.331602 9.585840 4.877079 3.508269 8.429495 23 C 7.242106 9.464640 5.082447 2.596090 8.247665 24 C 6.414449 8.593305 4.250723 3.508515 7.415070 25 C 5.583653 7.777281 2.869302 4.832063 6.710007 26 C 3.967607 4.256079 4.434066 11.371711 4.565338 27 C 4.310299 4.309768 5.216401 11.584438 4.639201 28 C 5.374093 4.839005 6.564863 12.913078 5.452604 29 C 6.066495 5.297388 7.223489 13.976965 6.131378 30 C 5.828464 5.249886 6.683811 13.809024 6.074973 31 C 4.846311 4.746989 5.348135 12.568722 5.339836 32 H 2.099642 2.152052 6.401847 9.771511 1.080743 33 H 3.229944 2.150831 6.134004 12.303632 3.150047 34 H 3.215905 4.977393 1.977846 8.181068 4.339025 35 H 5.108562 6.101124 3.321215 10.943588 6.142781 36 H 6.974760 8.973204 3.350914 7.706361 8.280858 37 H 6.980462 9.174124 4.069011 5.637111 8.203947 38 H 8.165901 10.403403 5.836399 3.487674 9.236097 39 H 6.665873 8.739650 4.893260 3.488173 7.545754 40 H 5.160357 7.246977 2.520726 5.647835 6.257201 41 H 4.110068 4.392308 4.984843 10.808153 4.448960 42 H 7.002971 6.004053 8.298573 14.987214 6.939151 43 H 6.625253 5.927539 7.431455 14.701546 6.848224 44 H 3.264336 3.970954 4.034988 10.905888 4.128838 45 H 2.521798 4.196689 2.733835 9.136838 3.756410 46 H 5.583606 6.871980 2.968333 9.612913 6.585091 47 H 6.623980 7.853683 3.464507 10.531359 7.699994 48 H 6.029586 6.830815 4.169394 11.308719 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525523 0.000000 13 C 3.339829 1.550134 0.000000 14 C 4.754947 2.547339 1.559958 0.000000 15 C 5.827333 3.914036 2.551062 1.534592 0.000000 16 C 5.435139 2.956876 2.518777 1.506668 2.483358 17 C 7.216363 4.762591 4.810571 3.914175 4.677893 18 C 6.681230 4.355780 4.268533 3.669723 4.344238 19 C 10.415430 8.933331 8.936720 8.922451 9.254798 20 C 7.408724 5.334209 5.287054 4.936522 5.475395 21 C 8.397929 6.367234 6.524150 6.143341 6.765167 22 C 9.284931 7.447102 7.593989 7.342805 7.879510 23 C 9.286087 7.636777 7.628234 7.536894 7.918304 24 C 8.403388 6.804523 6.607631 6.599922 6.859383 25 C 7.418843 5.607380 5.350653 5.237015 5.548743 26 C 3.205135 2.506589 1.523980 2.531173 3.006429 27 C 3.593355 3.568862 2.536985 3.623738 3.675328 28 C 4.221530 4.698874 3.806982 4.768852 4.683660 29 C 4.521237 5.054502 4.348132 5.121317 5.137265 30 C 4.213683 4.367949 3.843130 4.414486 4.679712 31 C 3.558005 3.090515 2.553822 3.112266 3.643409 32 H 3.132516 4.460998 5.181554 6.618921 7.568541 33 H 1.081515 2.856769 3.538019 4.810383 5.840117 34 H 4.350088 2.645661 1.931015 2.509192 3.071350 35 H 4.876542 2.762279 2.165304 1.092975 2.159884 36 H 8.138809 5.719131 5.868522 4.950107 5.679079 37 H 8.633292 6.514538 6.807227 6.304205 7.042448 38 H 10.123851 8.306822 8.554103 8.274236 8.860571 39 H 8.658343 7.268971 6.956763 7.080156 7.202058 40 H 6.865476 5.126885 4.638714 4.612702 4.771625 41 H 3.907196 3.820871 2.739721 3.875049 3.818977 42 H 5.344877 6.099528 5.431069 6.173096 6.106325 43 H 4.866568 5.044453 4.688200 5.085142 5.396901 44 H 2.735801 1.091202 2.188984 2.810393 4.234235 45 H 3.311976 1.091438 2.178580 2.765558 4.189096 46 H 6.001781 4.198313 2.769943 2.164907 1.091999 47 H 6.785682 4.710341 3.502144 2.169614 1.092012 48 H 5.788107 4.239773 2.812164 2.173159 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595727 2.535414 1.474240 4.227933 0.000000 21 C 4.715938 3.024233 2.501925 3.721202 1.401056 22 C 5.973096 4.402261 3.774165 2.455044 2.421085 23 C 6.315430 5.195694 4.263944 1.438154 2.789779 24 C 5.539928 4.939396 3.765115 2.454976 2.421167 25 C 4.155720 3.758913 2.487247 3.722104 1.400458 26 C 3.861016 6.236311 5.758709 10.319299 6.777346 27 C 4.886683 7.252470 6.585222 10.595939 7.417489 28 C 6.136733 8.537704 7.935276 11.943178 8.798840 29 C 6.574813 8.974362 8.560529 12.967545 9.573612 30 C 5.854534 8.179463 7.946964 12.750062 9.092421 31 C 4.506647 6.814102 6.585693 11.490370 7.752082 32 H 6.803335 8.041420 7.145987 9.020267 7.254869 33 H 5.688025 7.593482 7.199369 11.311973 8.078395 34 H 2.488812 4.244441 3.228608 7.126981 3.829411 35 H 2.120834 4.259163 4.328747 9.803587 5.703634 36 H 3.488709 1.079882 2.209956 6.601550 2.936636 37 H 4.818131 2.734838 2.724671 4.588555 2.160833 38 H 6.861864 5.068365 4.649395 2.673600 3.405610 39 H 6.185299 5.879648 4.636447 2.673582 3.405820 40 H 3.776322 4.027470 2.685806 4.597539 2.150717 41 H 4.924844 7.180332 6.336995 9.863343 6.983871 42 H 7.639944 10.041103 9.638633 13.992601 10.647014 43 H 6.488373 8.720228 8.631109 13.624522 9.850646 44 H 3.342825 5.069595 4.941411 9.816850 6.063092 45 H 2.571809 3.923477 3.505999 8.053124 4.429672 46 H 2.756898 4.791127 4.174010 8.553740 5.068486 47 H 2.695049 4.494701 4.395788 9.426855 5.581158 48 H 3.437680 5.711731 5.399116 10.229180 6.520912 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407063 1.400026 0.000000 24 C 2.791631 2.429170 1.399071 0.000000 25 C 2.417287 2.791983 2.407331 1.386969 0.000000 26 C 8.038183 9.086530 9.048279 7.955073 6.740143 27 C 8.738900 9.656897 9.422238 8.215496 7.123168 28 C 10.120811 11.042777 10.790433 9.565335 8.493498 29 C 10.854738 11.875780 11.752159 10.585352 9.433375 30 C 10.305505 11.423947 11.461627 10.390971 9.153335 31 C 8.942574 10.082176 10.175546 9.153862 7.886916 32 H 8.055129 8.510756 8.220121 7.432320 6.915278 33 H 9.090253 10.064975 10.129791 9.235275 8.168581 34 H 5.154748 6.041354 5.872634 4.756426 3.573408 35 H 6.798249 8.069780 8.394586 7.545725 6.169663 36 H 2.924822 4.245386 5.261215 5.280079 4.283755 37 H 1.084662 2.135824 3.386932 3.876083 3.403843 38 H 2.149354 1.084012 2.156848 3.409663 3.875953 39 H 3.875745 3.409818 2.155885 1.084140 2.150506 40 H 3.397723 3.875753 3.392105 2.145306 1.083807 41 H 8.326516 9.129846 8.761521 7.499705 6.508637 42 H 11.934030 12.945470 12.795720 11.609537 10.477793 43 H 11.013569 12.184067 12.307441 11.285905 10.016247 44 H 7.009773 8.170546 8.489849 7.732917 6.498039 45 H 5.365071 6.456364 6.741771 6.029262 4.846778 46 H 6.425264 7.410932 7.280226 6.125187 4.893800 47 H 6.780473 7.934148 8.075868 7.110752 5.798501 48 H 7.825602 8.926439 8.915827 7.805271 6.523454 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532957 5.462924 6.244233 7.014417 7.069455 33 H 3.045254 3.540189 3.908211 3.884733 3.429487 34 H 3.199720 3.616828 5.002712 5.884062 5.638949 35 H 2.743046 4.022254 4.969792 5.021809 4.066067 36 H 7.287369 8.326464 9.605258 10.008545 9.167176 37 H 8.326636 9.166155 10.530140 11.147989 10.475036 38 H 10.060497 10.675880 12.061999 12.863617 12.365173 39 H 8.191596 8.269774 9.571462 10.685898 10.631809 40 H 5.930595 6.197808 7.548600 8.540407 8.353444 41 H 2.150799 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410224 3.874687 3.380756 2.166434 1.083592 44 H 2.746686 3.990764 4.917892 4.969554 4.035289 45 H 3.457257 4.471179 5.688348 6.113846 5.417629 46 H 3.347391 3.694095 4.800133 5.516426 5.289820 47 H 4.007576 4.730944 5.656619 5.990074 5.435390 48 H 2.667835 3.178191 3.938663 4.280918 3.910812 31 32 33 34 35 31 C 0.000000 32 H 6.375667 0.000000 33 H 2.971770 4.165240 0.000000 34 H 4.434364 4.967808 4.926330 0.000000 35 H 2.796752 7.125199 4.719867 3.514823 0.000000 36 H 7.805900 8.862634 8.517834 5.285148 5.201970 37 H 9.093523 8.520156 9.255283 5.683807 6.805554 38 H 11.009784 9.279403 10.905268 7.065420 8.938878 39 H 9.467383 7.467592 9.521246 5.037035 8.088448 40 H 7.143325 6.520956 7.581683 2.782598 5.628284 41 H 3.371846 5.124656 4.129481 3.185818 4.516370 42 H 3.388286 7.772724 4.646749 6.937085 6.028557 43 H 2.134559 7.862649 3.941962 6.556737 4.534212 44 H 2.799887 5.165122 2.693957 3.631324 2.579789 45 H 4.099202 4.604725 3.798473 2.526323 3.094634 46 H 4.288385 7.320208 6.177608 2.623596 3.062939 47 H 4.441995 8.546112 6.759272 3.893388 2.514763 48 H 3.111573 7.776588 5.647229 3.725154 2.483775 36 37 38 39 40 36 H 0.000000 37 H 2.304582 0.000000 38 H 4.709076 2.464151 0.000000 39 H 6.294502 4.960164 4.302347 0.000000 40 H 4.753805 4.298222 4.959740 2.479160 0.000000 41 H 8.257105 8.866443 10.171808 7.449263 5.535754 42 H 11.070757 12.231073 13.937652 11.671068 9.565497 43 H 9.656061 11.097405 13.092083 11.580991 9.260654 44 H 5.955598 7.009328 8.973185 8.261281 6.070299 45 H 4.829177 5.474995 7.277842 6.600953 4.538273 46 H 5.804331 6.860889 8.438124 6.353329 4.009229 47 H 5.388481 6.968733 8.867396 7.527541 5.133106 48 H 6.710691 8.105397 9.918130 8.070768 5.680647 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485107 5.966873 4.506959 0.000000 45 H 4.552399 7.169272 6.066822 1.778051 0.000000 46 H 3.522584 6.479412 6.126616 4.755407 4.377780 47 H 4.895917 6.910534 6.020034 4.915174 4.848636 48 H 3.518312 5.183444 4.621817 4.442185 4.752207 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358845 0.0722484 0.0650756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8905347434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= -0.000039 0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3604 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2791 2672. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000002968 -0.000001241 2 9 -0.000001059 -0.000001286 -0.000000227 3 9 0.000000925 0.000002893 0.000000968 4 8 0.000000270 0.000000946 0.000000239 5 7 -0.000002110 0.000000770 0.000000846 6 7 -0.000002102 0.000001571 0.000001161 7 7 -0.000003036 0.000002076 0.000001610 8 7 0.000000671 -0.000000753 -0.000000416 9 7 0.000001295 0.000001313 0.000000130 10 6 -0.000002423 0.000002066 0.000001829 11 6 -0.000002605 0.000001188 0.000001074 12 6 -0.000001198 -0.000000153 0.000000235 13 6 -0.000000019 -0.000000124 0.000000004 14 6 0.000000516 -0.000001005 -0.000000610 15 6 0.000001903 -0.000000918 -0.000000878 16 6 0.000000442 -0.000001630 -0.000000814 17 6 0.000000331 -0.000002708 -0.000001167 18 6 0.000000474 -0.000001521 -0.000000680 19 6 0.000001393 0.000000582 0.000000290 20 6 0.000000594 -0.000000925 -0.000000551 21 6 0.000000242 -0.000001339 -0.000000837 22 6 0.000000230 -0.000000749 -0.000000406 23 6 0.000000908 0.000000275 -0.000000234 24 6 0.000001372 0.000000736 -0.000000329 25 6 0.000000973 0.000000167 -0.000000234 26 6 -0.000000016 0.000000305 0.000000203 27 6 0.000000407 0.000001469 0.000000537 28 6 0.000000662 0.000001810 0.000000456 29 6 0.000000061 0.000001134 0.000000526 30 6 -0.000000484 0.000000102 0.000000157 31 6 -0.000000383 -0.000000271 0.000000002 32 1 -0.000002766 0.000002926 0.000002002 33 1 -0.000002568 0.000000787 0.000001067 34 1 0.000000540 0.000000518 0.000000057 35 1 0.000000106 -0.000001747 -0.000000754 36 1 0.000000020 -0.000003267 -0.000001357 37 1 -0.000000249 -0.000002221 -0.000000855 38 1 0.000000102 -0.000001226 -0.000000494 39 1 0.000001839 0.000001525 0.000000158 40 1 0.000001499 0.000000532 -0.000000182 41 1 0.000000873 0.000001995 0.000000592 42 1 0.000000128 0.000001491 0.000000572 43 1 -0.000000798 -0.000000468 0.000000037 44 1 -0.000001828 -0.000000845 0.000000074 45 1 -0.000001524 -0.000000658 0.000000187 46 1 0.000002242 -0.000000190 -0.000000704 47 1 0.000002257 -0.000001623 -0.000001267 48 1 0.000001926 -0.000000582 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000085 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= -3.00D-11 DEPred=-1.47D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.47694501D-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= 2.12427213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 0.00000 0.00000 0.00000 0.00000 3.27694 R2 3.24455 0.00000 0.00000 0.00000 0.00000 3.24455 R3 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R4 2.53969 -0.00000 0.00000 -0.00000 -0.00000 2.53969 R5 2.65603 -0.00000 0.00000 -0.00000 -0.00000 2.65603 R6 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54759 R8 2.54191 -0.00000 0.00000 0.00000 0.00000 2.54191 R9 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R10 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49578 0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 -0.00000 0.00000 0.00000 0.00000 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94789 -0.00000 0.00000 -0.00000 -0.00000 2.94789 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R26 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R27 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78591 -0.00000 0.00000 -0.00000 -0.00000 2.78591 R32 2.71772 0.00000 0.00000 0.00000 0.00000 2.71772 R33 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R34 2.64648 -0.00000 0.00000 -0.00000 -0.00000 2.64648 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64386 0.00000 0.00000 0.00000 0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 -0.00000 2.63488 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61815 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56247 -0.00000 0.00000 -0.00000 -0.00000 1.56247 A2 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A5 2.25548 0.00000 0.00000 -0.00000 -0.00000 2.25548 A6 1.79084 0.00000 0.00000 0.00000 0.00000 1.79084 A7 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A8 1.95437 0.00000 0.00000 -0.00000 -0.00000 1.95437 A9 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15269 0.00000 0.00000 0.00000 0.00000 2.15269 A12 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90228 0.00000 0.00000 -0.00000 -0.00000 1.90228 A17 1.85976 -0.00000 0.00000 0.00000 0.00000 1.85976 A18 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A21 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86736 -0.00000 0.00000 -0.00000 -0.00000 1.86736 A24 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A25 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93814 0.00000 0.00000 -0.00000 -0.00000 1.93814 A28 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90980 -0.00000 0.00000 0.00000 0.00000 1.90980 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.91767 0.00000 0.00000 -0.00000 -0.00000 1.91767 A34 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A39 1.98793 -0.00000 0.00000 0.00000 0.00000 1.98793 A40 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10942 -0.00000 0.00000 0.00000 0.00000 2.10942 A44 2.24753 -0.00000 0.00000 -0.00000 -0.00000 2.24753 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10521 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A54 2.08634 -0.00000 0.00000 -0.00000 -0.00000 2.08634 A55 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A56 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A59 2.10168 -0.00000 0.00000 0.00000 0.00000 2.10168 A60 2.08659 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A61 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A62 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A63 2.10474 0.00000 0.00000 -0.00000 -0.00000 2.10474 A64 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A67 2.12953 -0.00000 0.00000 0.00000 0.00000 2.12953 A68 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A71 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A74 2.14147 -0.00000 0.00000 -0.00000 -0.00000 2.14147 A75 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A76 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A77 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12370 0.00000 0.00000 -0.00000 -0.00000 2.12370 A80 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11264 -0.00000 0.00000 0.00000 0.00000 -3.11264 D5 1.23791 0.00000 0.00000 -0.00000 -0.00000 1.23791 D6 -0.88183 0.00000 0.00000 -0.00000 -0.00000 -0.88183 D7 -2.98005 -0.00000 0.00000 -0.00000 -0.00000 -2.98005 D8 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D9 3.08478 -0.00000 0.00000 -0.00001 -0.00001 3.08477 D10 -0.00741 0.00000 0.00000 -0.00000 -0.00000 -0.00741 D11 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D12 -3.07927 0.00000 0.00000 0.00001 0.00001 -3.07926 D13 0.07109 0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57166 -0.00000 0.00000 -0.00000 -0.00000 -1.57166 D15 2.57334 -0.00000 0.00000 -0.00000 -0.00000 2.57334 D16 0.52073 -0.00000 0.00000 -0.00000 -0.00000 0.52073 D17 1.49332 -0.00000 0.00000 -0.00002 -0.00002 1.49330 D18 -0.64486 -0.00000 0.00000 -0.00002 -0.00002 -0.64488 D19 -2.69747 -0.00000 0.00000 -0.00002 -0.00002 -2.69749 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00502 -0.00000 0.00000 0.00000 0.00000 0.00502 D25 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14123 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-0.00000 0.00000 0.00000 0.00000 -0.00047 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.531224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947736 6.665198 2 9 0 -2.011089 10.803317 2.889626 3 9 0 2.350906 9.528676 -0.057000 4 8 0 1.106991 8.410690 4.442761 5 7 0 1.134013 11.171083 5.057352 6 7 0 2.182971 10.901908 5.860266 7 7 0 2.700983 12.556523 4.412226 8 7 0 -0.483147 7.355970 6.490733 9 7 0 3.712820 4.224613 12.038981 10 6 0 3.095372 11.756834 5.438493 11 6 0 1.461426 12.153638 4.199021 12 6 0 -0.086784 10.393092 5.138056 13 6 0 -0.044971 9.172881 4.182936 14 6 0 -1.330308 8.308152 4.366296 15 6 0 -1.303777 7.079584 3.447119 16 6 0 -1.463361 7.861012 5.798920 17 6 0 -2.194696 7.256057 8.035996 18 6 0 -0.876033 7.013138 7.769742 19 6 0 2.938131 4.697936 11.320208 20 6 0 0.107444 6.424303 8.696796 21 6 0 -0.143023 6.371706 10.074278 22 6 0 0.779594 5.803431 10.938309 23 6 0 1.975771 5.285466 10.427480 24 6 0 2.242412 5.340075 9.055138 25 6 0 1.310153 5.907440 8.199174 26 6 0 0.061327 9.664376 2.744309 27 6 0 1.175548 9.352822 1.966127 28 6 0 1.266243 9.841965 0.672074 29 6 0 0.287203 10.640533 0.103487 30 6 0 -0.829299 10.957376 0.870829 31 6 0 -0.919834 10.467458 2.162863 32 1 0 4.075970 11.809752 5.889749 33 1 0 0.773335 12.537825 3.458342 34 1 0 0.973087 7.974689 5.303969 35 1 0 -2.195491 8.928530 4.118941 36 1 0 -2.751201 7.051606 8.938574 37 1 0 -1.057133 6.792155 10.479390 38 1 0 0.584363 5.765849 12.003934 39 1 0 3.171390 4.937363 8.667604 40 1 0 1.505785 5.947210 7.133912 41 1 0 1.965724 8.735890 2.374009 42 1 0 0.400647 11.002013 -0.911395 43 1 0 -1.628458 11.578237 0.483470 44 1 0 -0.935149 11.038206 4.903904 45 1 0 -0.171180 10.053139 6.171761 46 1 0 -0.415932 6.479008 3.655685 47 1 0 -2.191719 6.465523 3.611370 48 1 0 -1.283328 7.386224 2.398949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828615 0.000000 3 F 8.713526 5.416117 0.000000 4 O 4.660348 4.226028 4.800528 0.000000 5 N 5.455375 3.837441 5.507715 2.828113 0.000000 6 N 5.988042 5.140483 6.076842 3.061572 1.348124 7 N 7.641868 5.253158 5.409658 4.441810 2.188841 8 N 2.555499 5.214094 7.458239 2.799136 4.384618 9 N 9.343797 12.639351 13.277826 9.056277 10.180709 10 C 7.260757 5.786352 5.976568 4.017689 2.082139 11 C 6.583896 3.949208 5.078909 3.767585 1.345119 12 C 4.072453 2.987753 5.803289 2.416289 1.449872 13 C 4.022168 2.862969 4.883019 1.405510 2.479398 14 C 2.842660 2.978232 5.882735 2.440653 3.840157 15 C 3.723296 3.831093 5.624377 2.928301 5.027528 16 C 1.734084 4.173866 7.184813 2.957705 4.272335 17 C 1.716941 6.253150 9.556353 5.014544 5.939701 18 C 2.539520 6.282463 8.831702 4.117564 5.355917 19 C 8.188671 11.525847 12.374237 8.027259 9.185850 20 C 3.984497 7.575432 9.555062 4.800171 6.068881 21 C 4.696626 8.645697 10.900869 6.118331 7.059348 22 C 6.071653 9.877655 11.715089 7.006935 7.970130 23 C 6.755329 10.156819 11.316796 6.807251 8.011699 24 C 6.293538 9.271074 10.029318 5.656136 7.156221 25 C 4.977571 7.949312 9.075293 4.518647 6.132537 26 C 5.240908 2.369222 3.620487 2.355819 2.961585 27 C 6.417444 3.620973 2.346366 2.650666 3.586568 28 C 7.575792 4.072179 1.343947 4.036334 4.584179 29 C 7.802012 3.615414 2.349650 4.947075 5.053646 30 C 6.869175 2.344334 3.607736 4.795157 4.628956 31 C 5.549304 1.353449 4.062862 3.679164 3.618209 32 H 8.066250 6.860462 6.598711 4.739434 3.123443 33 H 6.731528 3.329411 4.888900 4.256014 2.134223 34 H 4.164961 4.768175 5.749196 0.974529 3.209930 35 H 2.834526 2.249455 6.202289 3.358483 4.122530 36 H 2.452788 7.156317 10.634271 6.078247 6.865046 37 H 4.417689 8.637358 11.406963 6.613923 7.305794 38 H 6.771036 10.732337 12.757181 8.027431 8.818938 39 H 7.120633 9.728953 9.893031 5.845942 7.486260 40 H 4.918571 7.346028 8.077768 3.670158 5.633752 41 H 6.582429 4.511669 2.585862 2.263385 3.717826 42 H 8.834470 4.505964 2.589252 5.990064 6.016007 43 H 7.292150 2.556657 4.508675 5.761252 5.358863 44 H 4.094578 2.295677 6.139008 3.359588 2.079095 45 H 3.531399 3.836723 6.740434 2.705698 2.048227 46 H 4.207396 4.672368 5.544358 2.582669 5.136396 47 H 3.481061 4.401136 6.593579 3.918721 5.940846 48 H 4.619272 3.528020 4.881541 3.307616 5.218793 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.480999 6.442409 0.000000 9 N 9.225141 11.340720 7.628539 0.000000 10 C 1.319571 1.359510 5.768935 10.034044 0.000000 11 C 2.201634 1.320710 5.661354 11.375553 2.088905 12 C 2.435625 3.602625 3.348276 10.005494 3.475079 13 C 3.281264 4.363699 2.969696 10.016177 4.256171 14 C 4.615479 5.856797 2.477411 10.048807 5.712238 15 C 5.708840 6.853204 3.164398 10.350711 6.722705 16 C 4.748321 6.427481 1.301726 8.885641 6.007444 17 C 6.098360 8.074300 2.308076 7.753212 7.415446 18 C 5.303408 7.402504 1.381215 6.860018 6.611311 19 C 8.298825 10.465841 6.487998 1.157935 9.189523 20 C 5.692333 7.917582 2.466478 5.385868 6.926770 21 C 6.609907 8.854330 3.731790 4.830900 7.808797 22 C 7.331471 9.585706 4.877072 3.508270 8.429343 23 C 7.242016 9.464538 5.082444 2.596091 8.247551 24 C 6.414416 8.593255 4.250727 3.508515 7.415016 25 C 5.583638 7.777255 2.869309 4.832064 6.709976 26 C 3.967625 4.256084 4.434059 11.371691 4.565352 27 C 4.310324 4.309762 5.216393 11.584415 4.639216 28 C 5.374124 4.839012 6.564856 12.913054 5.452631 29 C 6.066528 5.297413 7.223483 13.976942 6.131413 30 C 5.828493 5.249919 6.683806 13.809003 6.075009 31 C 4.846332 4.747014 5.348131 12.568703 5.339862 32 H 2.099642 2.152053 6.401789 9.771349 1.080743 33 H 3.229944 2.150831 6.133985 12.303554 3.150048 34 H 3.215882 4.977352 1.977838 8.181051 4.338988 35 H 5.108558 6.101132 3.321214 10.943583 6.142781 36 H 6.974729 8.973196 3.350914 7.706360 8.280830 37 H 6.980304 9.173977 4.068996 5.637114 8.203778 38 H 8.165739 10.403238 5.836390 3.487676 9.235912 39 H 6.665877 8.739630 4.893268 3.488172 7.545736 40 H 5.160405 7.247005 2.520741 5.647836 6.257233 41 H 4.110088 4.392285 4.984834 10.808129 4.448963 42 H 7.003006 6.004081 8.298567 14.987191 6.939191 43 H 6.625281 5.927582 7.431452 14.701526 6.848264 44 H 3.264334 3.970956 4.034996 10.905870 4.128840 45 H 2.521797 4.196691 2.733823 9.136818 3.756410 46 H 5.583594 6.871951 2.968346 9.612936 6.585067 47 H 6.623969 7.853674 3.464513 10.531377 7.699980 48 H 6.029592 6.830813 4.169401 11.308736 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339821 1.550135 0.000000 14 C 4.754947 2.547339 1.559958 0.000000 15 C 5.827326 3.914036 2.551061 1.534592 0.000000 16 C 5.435135 2.956879 2.518777 1.506668 2.483358 17 C 7.216363 4.762598 4.810572 3.914175 4.677892 18 C 6.681205 4.355775 4.268528 3.669723 4.344243 19 C 10.415347 8.933304 8.936704 8.922450 9.254813 20 C 7.408679 5.334196 5.287045 4.936522 5.475404 21 C 8.397836 6.367182 6.524117 6.143332 6.765182 22 C 9.284829 7.447050 7.593956 7.342797 7.879527 23 C 9.286013 7.636752 7.628219 7.536892 7.918317 24 C 8.403360 6.804533 6.607637 6.599927 6.859390 25 C 7.418834 5.607402 5.350666 5.237022 5.548746 26 C 3.205135 2.506589 1.523979 2.531172 3.006427 27 C 3.593343 3.568862 2.536984 3.623736 3.675324 28 C 4.221526 4.698874 3.806982 4.768851 4.683656 29 C 4.521248 5.054500 4.348131 5.121317 5.137261 30 C 4.213706 4.367948 3.843130 4.414486 4.679709 31 C 3.558025 3.090513 2.553822 3.112267 3.643407 32 H 3.132517 4.460997 5.181549 6.618909 7.568528 33 H 1.081515 2.856768 3.538010 4.810388 5.840113 34 H 4.350058 2.645662 1.931015 2.509195 3.071354 35 H 4.876554 2.762278 2.165304 1.092975 2.159884 36 H 8.138815 5.719142 5.868525 4.950108 5.679076 37 H 8.633173 6.514459 6.807177 6.304188 7.042463 38 H 10.123722 8.306750 8.554059 8.274224 8.860590 39 H 8.658340 7.269002 6.956783 7.080166 7.202062 40 H 6.865515 5.126947 4.638755 4.612717 4.771619 41 H 3.907171 3.820872 2.739720 3.875047 3.818973 42 H 5.344889 6.099526 5.431068 6.173096 6.106321 43 H 4.866599 5.044451 4.688200 5.085144 5.396899 44 H 2.735803 1.091202 2.188984 2.810403 4.234242 45 H 3.311978 1.091438 2.178580 2.765549 4.189091 46 H 6.001759 4.198311 2.769938 2.164907 1.091999 47 H 6.785680 4.710342 3.502143 2.169614 1.092012 48 H 5.788106 4.239773 2.812167 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715932 3.024241 2.501925 3.721203 1.401056 22 C 5.973090 4.402266 3.774164 2.455045 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765113 2.454977 2.421166 25 C 4.155724 3.758904 2.487245 3.722105 1.400458 26 C 3.861016 6.236312 5.758705 10.319281 6.777337 27 C 4.886680 7.252467 6.585215 10.595919 7.417478 28 C 6.136731 8.537703 7.935269 11.943157 8.798829 29 C 6.574813 8.974363 8.560524 12.967525 9.573603 30 C 5.854536 8.179467 7.946961 12.750044 9.092414 31 C 4.506650 6.814107 6.585691 11.490354 7.752076 32 H 6.803307 8.041378 7.145923 9.020115 7.254776 33 H 5.688031 7.593497 7.199358 11.311903 8.078364 34 H 2.488810 4.244438 3.228600 7.126965 3.829401 35 H 2.120834 4.259165 4.328746 9.803583 5.703632 36 H 3.488710 1.079882 2.209955 6.601548 2.936633 37 H 4.818119 2.734854 2.724669 4.588558 2.160832 38 H 6.861857 5.068374 4.649394 2.673601 3.405609 39 H 6.185304 5.879638 4.636446 2.673582 3.405819 40 H 3.776329 4.027455 2.685803 4.597540 2.150716 41 H 4.924840 7.180327 6.336986 9.863322 6.983858 42 H 7.639943 10.041105 9.638629 13.992580 10.647005 43 H 6.488376 8.720236 8.631108 13.624506 9.850640 44 H 3.342847 5.069626 4.941427 9.816837 6.063096 45 H 2.571802 3.923475 3.505990 8.053106 4.429660 46 H 2.756900 4.791130 4.174021 8.553763 5.068502 47 H 2.695046 4.494694 4.395790 9.426871 5.581166 48 H 3.437680 5.711728 5.399120 10.229197 6.520922 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038151 9.086498 9.048263 7.955078 6.740155 27 C 8.738867 9.656864 9.422220 8.215498 7.123177 28 C 10.120779 11.042744 10.790415 9.565338 8.493507 29 C 10.854706 11.875748 11.752141 10.585355 9.433385 30 C 10.305475 11.423916 11.461612 10.390976 9.153346 31 C 8.942545 10.082146 10.175532 9.153868 7.886929 32 H 8.054969 8.510579 8.219984 7.432250 6.915235 33 H 9.090179 10.064891 10.129731 9.235254 8.168578 34 H 5.154717 6.041324 5.872619 4.756432 3.573422 35 H 6.798236 8.069768 8.394582 7.545729 6.169670 36 H 2.924839 4.245397 5.261212 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326483 9.129812 8.761502 7.499707 6.508644 42 H 11.933999 12.945437 12.795702 11.609540 10.477802 43 H 11.013541 12.184037 12.307427 11.285911 10.016260 44 H 7.009740 8.170512 8.489839 7.732938 6.498073 45 H 5.365015 6.456313 6.741754 6.029284 4.846810 46 H 6.425288 7.410958 7.280246 6.125197 4.893807 47 H 6.780497 7.934174 8.075881 7.110749 5.798492 48 H 7.825613 8.926453 8.915841 7.805281 6.523462 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532973 5.462945 6.244268 7.014461 7.069496 33 H 3.045244 3.540159 3.908185 3.884725 3.429501 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743048 4.022256 4.969795 5.021812 4.066071 36 H 7.287372 8.326462 9.605258 10.008549 9.167184 37 H 8.326589 9.166108 10.530093 11.147942 10.474990 38 H 10.060454 10.675835 12.061954 12.863572 12.365129 39 H 8.191615 8.269792 9.571479 10.685915 10.631828 40 H 5.930631 6.197842 7.548632 8.540438 8.353477 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380756 2.166434 1.083592 44 H 2.746675 3.990752 4.917876 4.969536 4.035273 45 H 3.457257 4.471183 5.688351 6.113845 5.417624 46 H 3.347380 3.694080 4.800118 5.516412 5.289809 47 H 4.007577 4.730942 5.656618 5.990076 5.435393 48 H 2.667835 3.178194 3.938664 4.280916 3.910808 31 32 33 34 35 31 C 0.000000 32 H 6.375695 0.000000 33 H 2.971785 4.165241 0.000000 34 H 4.434365 4.967769 4.926302 0.000000 35 H 2.796756 7.125197 4.719887 3.514825 0.000000 36 H 7.805908 8.862592 8.517857 5.285145 5.201972 37 H 9.093476 8.519966 9.255185 5.683763 6.805532 38 H 11.009741 9.279188 10.905160 7.065381 8.938862 39 H 9.467403 7.467562 9.521245 5.037055 8.088458 40 H 7.143359 6.520980 7.581722 2.782647 5.628299 41 H 3.371846 5.124665 4.129440 3.185815 4.516371 42 H 3.388286 7.772773 4.646742 6.937083 6.028561 43 H 2.134559 7.862694 3.941989 6.556738 4.534217 44 H 2.799874 5.165123 2.693961 3.631330 2.579799 45 H 4.099196 4.604726 3.798476 2.526335 3.094617 46 H 4.288376 7.320182 6.177586 2.623600 3.062939 47 H 4.441998 8.546094 6.759277 3.893388 2.514766 48 H 3.111570 7.776591 5.647227 3.725163 2.483772 36 37 38 39 40 36 H 0.000000 37 H 2.304624 0.000000 38 H 4.709096 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753780 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866395 10.171762 7.449280 5.535788 42 H 11.070761 12.231026 13.937606 11.671084 9.565527 43 H 9.656072 11.097360 13.092040 11.581010 9.260686 44 H 5.955635 7.009270 8.973132 8.261319 6.070365 45 H 4.829178 5.474906 7.277770 6.600998 4.538347 46 H 5.804331 6.860914 8.438154 6.353335 4.009222 47 H 5.388471 6.968764 8.867430 7.527530 5.133077 48 H 6.710687 8.105406 9.918146 8.070779 5.680650 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485096 5.966855 4.506944 0.000000 45 H 4.552408 7.169271 6.066814 1.778052 0.000000 46 H 3.522569 6.479398 6.126607 4.755410 4.377780 47 H 4.895912 6.910536 6.020039 4.915185 4.848626 48 H 3.518317 5.183442 4.621812 4.442185 4.752202 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358838 0.0722488 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919427710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-57450.chk" B after Tr= 0.000078 -0.000000 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2420 2195. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1109 590. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000002888 -0.000001221 2 9 -0.000000850 -0.000001394 -0.000000337 3 9 0.000001166 0.000002840 0.000000772 4 8 0.000000683 0.000000656 0.000000276 5 7 -0.000001483 0.000000954 0.000000728 6 7 -0.000002015 0.000000944 0.000001186 7 7 -0.000003005 0.000002303 0.000001641 8 7 0.000000514 -0.000001042 -0.000000593 9 7 0.000001270 0.000001190 0.000000196 10 6 -0.000002948 0.000002411 0.000001557 11 6 -0.000002331 0.000001255 0.000001264 12 6 -0.000001863 -0.000000487 0.000000470 13 6 -0.000000159 0.000000177 0.000000008 14 6 0.000000542 -0.000001170 -0.000000560 15 6 0.000001763 -0.000000826 -0.000000847 16 6 0.000000294 -0.000001443 -0.000000733 17 6 -0.000000007 -0.000002518 -0.000001086 18 6 0.000000406 -0.000001492 -0.000000734 19 6 0.000000910 0.000001000 -0.000000268 20 6 0.000000680 -0.000000845 -0.000000582 21 6 0.000000141 -0.000001459 -0.000000377 22 6 0.000000521 -0.000000926 -0.000000487 23 6 0.000001026 0.000000156 -0.000000204 24 6 0.000001394 0.000000675 0.000000216 25 6 0.000001462 0.000000158 -0.000000335 26 6 -0.000000105 0.000000519 0.000000023 27 6 0.000000628 0.000001458 0.000000323 28 6 0.000000368 0.000001805 0.000000886 29 6 0.000000050 0.000001236 0.000000316 30 6 -0.000000367 0.000000089 0.000000186 31 6 -0.000000644 -0.000000301 0.000000079 32 1 -0.000002808 0.000002928 0.000001935 33 1 -0.000002482 0.000000767 0.000001073 34 1 0.000000443 0.000000645 0.000000135 35 1 0.000000143 -0.000001771 -0.000000740 36 1 0.000000063 -0.000003280 -0.000001347 37 1 -0.000000267 -0.000002276 -0.000000843 38 1 0.000000014 -0.000001297 -0.000000550 39 1 0.000001822 0.000001587 0.000000096 40 1 0.000001548 0.000000561 -0.000000184 41 1 0.000000815 0.000002031 0.000000583 42 1 0.000000096 0.000001471 0.000000589 43 1 -0.000000831 -0.000000473 0.000000025 44 1 -0.000001896 -0.000000992 0.000000234 45 1 -0.000001369 -0.000000430 0.000000145 46 1 0.000002245 -0.000000226 -0.000000719 47 1 0.000002295 -0.000001610 -0.000001356 48 1 0.000001948 -0.000000672 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000095 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= 1.82D-12 DEPred=-5.53D-11 R=-3.29D-02 Trust test=-3.29D-02 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00265 0.00347 0.00470 0.00585 Eigenvalues --- 0.00727 0.00934 0.01125 0.01509 0.01645 Eigenvalues --- 0.01801 0.01823 0.01922 0.02036 0.02103 Eigenvalues --- 0.02149 0.02154 0.02182 0.02198 0.02201 Eigenvalues --- 0.02210 0.02215 0.02225 0.02234 0.02252 Eigenvalues --- 0.02257 0.02269 0.02280 0.02346 0.02411 Eigenvalues --- 0.02494 0.02898 0.03158 0.03859 0.04587 Eigenvalues --- 0.04871 0.05006 0.05208 0.05465 0.05601 Eigenvalues --- 0.05664 0.05963 0.06686 0.07001 0.07431 Eigenvalues --- 0.07569 0.08409 0.08662 0.09408 0.12578 Eigenvalues --- 0.14520 0.15400 0.15664 0.15931 0.15974 Eigenvalues --- 0.15981 0.15989 0.15998 0.16001 0.16005 Eigenvalues --- 0.16014 0.16062 0.16207 0.17188 0.17955 Eigenvalues --- 0.19192 0.19980 0.21686 0.21989 0.22020 Eigenvalues --- 0.22448 0.22916 0.23131 0.23643 0.23832 Eigenvalues --- 0.24080 0.24623 0.24732 0.24843 0.24909 Eigenvalues --- 0.25045 0.25258 0.25846 0.26603 0.27215 Eigenvalues --- 0.27895 0.29442 0.30391 0.30595 0.31095 Eigenvalues --- 0.33357 0.33851 0.34453 0.34577 0.34682 Eigenvalues --- 0.34696 0.34764 0.34957 0.35375 0.35482 Eigenvalues --- 0.35496 0.35518 0.35550 0.35595 0.35625 Eigenvalues --- 0.35731 0.36004 0.36346 0.36568 0.37167 Eigenvalues --- 0.38686 0.39746 0.39949 0.42375 0.42566 Eigenvalues --- 0.42946 0.43903 0.45449 0.45828 0.46135 Eigenvalues --- 0.46927 0.47062 0.47257 0.47581 0.47788 Eigenvalues --- 0.48108 0.48908 0.49895 0.51799 0.52705 Eigenvalues --- 0.53489 0.53778 0.54202 0.56194 0.59909 Eigenvalues --- 0.64859 0.68368 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.20936388D-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: 0.50856 0.49144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27694 -0.00000 -0.00000 -0.00000 -0.00000 3.27694 R2 3.24455 -0.00000 -0.00000 0.00000 -0.00000 3.24455 R3 2.55765 -0.00000 -0.00000 0.00000 -0.00000 2.55765 R4 2.53969 0.00000 0.00000 0.00000 0.00000 2.53969 R5 2.65603 0.00000 0.00000 0.00000 0.00000 2.65603 R6 1.84159 0.00000 -0.00000 -0.00000 -0.00000 1.84159 R7 2.54759 -0.00000 -0.00000 0.00000 -0.00000 2.54759 R8 2.54191 0.00000 -0.00000 0.00000 0.00000 2.54191 R9 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R10 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49578 -0.00000 0.00000 -0.00000 -0.00000 2.49578 R13 2.45991 0.00000 -0.00000 0.00000 0.00000 2.45991 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.04231 -0.00000 -0.00000 0.00000 -0.00000 2.04231 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06207 -0.00000 -0.00000 0.00000 0.00000 2.06207 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94789 0.00000 0.00000 0.00000 0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78591 0.00000 0.00000 0.00000 0.00000 2.78591 R32 2.71772 -0.00000 -0.00000 -0.00000 -0.00000 2.71772 R33 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R34 2.64648 0.00000 0.00000 0.00000 0.00000 2.64648 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64567 -0.00000 -0.00000 0.00000 -0.00000 2.64567 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64386 -0.00000 -0.00000 0.00000 -0.00000 2.64386 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63488 0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61815 0.00000 0.00000 0.00000 0.00000 2.61815 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 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3.11199 0.00000 0.00000 -0.00000 0.00000 3.11199 D81 -3.13256 0.00000 0.00000 0.00000 0.00000 -3.13256 D82 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D83 0.00790 0.00000 -0.00000 0.00000 0.00000 0.00790 D84 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D85 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.11656 -0.00000 -0.00000 0.00000 -0.00000 -3.11656 D88 0.01583 -0.00000 -0.00000 0.00000 -0.00000 0.01583 D89 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D90 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D91 0.00625 0.00000 -0.00000 0.00000 -0.00000 0.00625 D92 -3.13151 -0.00000 -0.00000 0.00000 -0.00000 -3.13151 D93 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D94 0.00308 -0.00000 -0.00000 -0.00000 -0.00000 0.00308 D95 -0.00428 -0.00000 -0.00000 0.00000 -0.00000 -0.00428 D96 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D99 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11097 -0.00000 -0.00000 0.00000 0.00000 -3.11097 D102 0.02606 -0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D104 3.13756 0.00000 0.00000 -0.00000 0.00000 3.13756 D105 -0.01950 -0.00000 0.00000 -0.00000 0.00000 -0.01950 D106 3.10945 0.00000 0.00000 -0.00000 -0.00000 3.10945 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D110 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D111 0.00327 -0.00000 -0.00000 0.00000 -0.00000 0.00327 D112 -3.13613 -0.00000 -0.00000 0.00000 0.00000 -3.13613 D113 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D120 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000023 0.000004 NO Predicted change in Energy=-3.213695D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7341 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7169 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3534 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4055 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3481 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3451 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4499 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3196 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3017 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1579 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5501 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.56 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5346 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5067 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.367 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0799 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4742 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4382 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4011 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4005 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3991 -DE/DX = 0.0 ! ! R40 R(24,25) 1.387 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0838 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3943 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3855 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0833 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3848 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0836 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5227 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0596 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6637 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9882 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2295 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6077 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3977 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9773 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9479 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7108 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3401 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3814 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7946 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8218 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4309 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9927 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5565 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7398 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9053 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1022 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.5771 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6699 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9917 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.9803 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2481 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3164 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0472 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4285 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.119 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4796 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4233 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2846 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8744 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.245 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5089 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8514 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.8114 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5069 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8998 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4484 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6408 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3509 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.861 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7741 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2447 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4513 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2993 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.93 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7937 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2763 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6198 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2196 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1524 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5387 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4768 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9823 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7608 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8215 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.4173 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.5525 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9628 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4844 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5925 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.388 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0179 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.699 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0131 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2645 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.629 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0308 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3397 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4838 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8192 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6969 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1634 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.186 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6506 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1098 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6789 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2113 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0893 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7706 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1363 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9983 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0193 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0157 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.816 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4109 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3412 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.927 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.5249 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.7444 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3546 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7446 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4248 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9226 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.429 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.0733 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.0492 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.442 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8361 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.5608 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.948 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.5538 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1821 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4294 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.061 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6655 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2877 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7603 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3845 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2003 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7211 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9795 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.3438 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.2099 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5737 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8424 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.2915 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.9249 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.5418 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.3243 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.5407 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.8738 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.7686 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.9282 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0875 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.4451 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.8581 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.3384 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.0193 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.7161 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.1876 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.3801 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.3551 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8374 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.6329 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1746 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.0328 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0015 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.0531 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1627 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.806 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7514 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3089 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7224 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2231 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.7055 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5775 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7296 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 75.9874 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5036 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7794 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7198 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9184 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9062 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2925 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.9622 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.1036 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.8769 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0573 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2861 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7617 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6485 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3037 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4826 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0661 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4527 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9985 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3977 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8702 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5656 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9069 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8331 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0527 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.358 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4225 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9745 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1767 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2453 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9569 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0109 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5568 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7858 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2399 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2452 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4934 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0307 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7692 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1172 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1581 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3688 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0935 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9248 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0506 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1871 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6872 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9448 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0213 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0709 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8952 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0092 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9385 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9563 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.027 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3583 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.074 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5728 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947736 6.665198 2 9 0 -2.011089 10.803317 2.889626 3 9 0 2.350906 9.528676 -0.057000 4 8 0 1.106991 8.410690 4.442761 5 7 0 1.134013 11.171083 5.057352 6 7 0 2.182971 10.901908 5.860266 7 7 0 2.700983 12.556523 4.412226 8 7 0 -0.483147 7.355970 6.490733 9 7 0 3.712820 4.224613 12.038981 10 6 0 3.095372 11.756834 5.438493 11 6 0 1.461426 12.153638 4.199021 12 6 0 -0.086784 10.393092 5.138056 13 6 0 -0.044971 9.172881 4.182936 14 6 0 -1.330308 8.308152 4.366296 15 6 0 -1.303777 7.079584 3.447119 16 6 0 -1.463361 7.861012 5.798920 17 6 0 -2.194696 7.256057 8.035996 18 6 0 -0.876033 7.013138 7.769742 19 6 0 2.938131 4.697936 11.320208 20 6 0 0.107444 6.424303 8.696796 21 6 0 -0.143023 6.371706 10.074278 22 6 0 0.779594 5.803431 10.938309 23 6 0 1.975771 5.285466 10.427480 24 6 0 2.242412 5.340075 9.055138 25 6 0 1.310153 5.907440 8.199174 26 6 0 0.061327 9.664376 2.744309 27 6 0 1.175548 9.352822 1.966127 28 6 0 1.266243 9.841965 0.672074 29 6 0 0.287203 10.640533 0.103487 30 6 0 -0.829299 10.957376 0.870829 31 6 0 -0.919834 10.467458 2.162863 32 1 0 4.075970 11.809752 5.889749 33 1 0 0.773335 12.537825 3.458342 34 1 0 0.973087 7.974689 5.303969 35 1 0 -2.195491 8.928530 4.118941 36 1 0 -2.751201 7.051606 8.938574 37 1 0 -1.057133 6.792155 10.479390 38 1 0 0.584363 5.765849 12.003934 39 1 0 3.171390 4.937363 8.667604 40 1 0 1.505785 5.947210 7.133912 41 1 0 1.965724 8.735890 2.374009 42 1 0 0.400647 11.002013 -0.911395 43 1 0 -1.628458 11.578237 0.483470 44 1 0 -0.935149 11.038206 4.903904 45 1 0 -0.171180 10.053139 6.171761 46 1 0 -0.415932 6.479008 3.655685 47 1 0 -2.191719 6.465523 3.611370 48 1 0 -1.283328 7.386224 2.398949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828615 0.000000 3 F 8.713526 5.416117 0.000000 4 O 4.660348 4.226028 4.800528 0.000000 5 N 5.455375 3.837441 5.507715 2.828113 0.000000 6 N 5.988042 5.140483 6.076842 3.061572 1.348124 7 N 7.641868 5.253158 5.409658 4.441810 2.188841 8 N 2.555499 5.214094 7.458239 2.799136 4.384618 9 N 9.343797 12.639351 13.277826 9.056277 10.180709 10 C 7.260757 5.786352 5.976568 4.017689 2.082139 11 C 6.583896 3.949208 5.078909 3.767585 1.345119 12 C 4.072453 2.987753 5.803289 2.416289 1.449872 13 C 4.022168 2.862969 4.883019 1.405510 2.479398 14 C 2.842660 2.978232 5.882735 2.440653 3.840157 15 C 3.723296 3.831093 5.624377 2.928301 5.027528 16 C 1.734084 4.173866 7.184813 2.957705 4.272335 17 C 1.716941 6.253150 9.556353 5.014544 5.939701 18 C 2.539520 6.282463 8.831702 4.117564 5.355917 19 C 8.188671 11.525847 12.374237 8.027259 9.185850 20 C 3.984497 7.575432 9.555062 4.800171 6.068881 21 C 4.696626 8.645697 10.900869 6.118331 7.059348 22 C 6.071653 9.877655 11.715089 7.006935 7.970130 23 C 6.755329 10.156819 11.316796 6.807251 8.011699 24 C 6.293538 9.271074 10.029318 5.656136 7.156221 25 C 4.977571 7.949312 9.075293 4.518647 6.132537 26 C 5.240908 2.369222 3.620487 2.355819 2.961585 27 C 6.417444 3.620973 2.346366 2.650666 3.586568 28 C 7.575792 4.072179 1.343947 4.036334 4.584179 29 C 7.802012 3.615414 2.349650 4.947075 5.053646 30 C 6.869175 2.344334 3.607736 4.795157 4.628956 31 C 5.549304 1.353449 4.062862 3.679164 3.618209 32 H 8.066250 6.860462 6.598711 4.739434 3.123443 33 H 6.731528 3.329411 4.888900 4.256014 2.134223 34 H 4.164961 4.768175 5.749196 0.974529 3.209930 35 H 2.834526 2.249455 6.202289 3.358483 4.122530 36 H 2.452788 7.156317 10.634271 6.078247 6.865046 37 H 4.417689 8.637358 11.406963 6.613923 7.305794 38 H 6.771036 10.732337 12.757181 8.027431 8.818938 39 H 7.120633 9.728953 9.893031 5.845942 7.486260 40 H 4.918571 7.346028 8.077768 3.670158 5.633752 41 H 6.582429 4.511669 2.585862 2.263385 3.717826 42 H 8.834470 4.505964 2.589252 5.990064 6.016007 43 H 7.292150 2.556657 4.508675 5.761252 5.358863 44 H 4.094578 2.295677 6.139008 3.359588 2.079095 45 H 3.531399 3.836723 6.740434 2.705698 2.048227 46 H 4.207396 4.672368 5.544358 2.582669 5.136396 47 H 3.481061 4.401136 6.593579 3.918721 5.940846 48 H 4.619272 3.528020 4.881541 3.307616 5.218793 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.480999 6.442409 0.000000 9 N 9.225141 11.340720 7.628539 0.000000 10 C 1.319571 1.359510 5.768935 10.034044 0.000000 11 C 2.201634 1.320710 5.661354 11.375553 2.088905 12 C 2.435625 3.602625 3.348276 10.005494 3.475079 13 C 3.281264 4.363699 2.969696 10.016177 4.256171 14 C 4.615479 5.856797 2.477411 10.048807 5.712238 15 C 5.708840 6.853204 3.164398 10.350711 6.722705 16 C 4.748321 6.427481 1.301726 8.885641 6.007444 17 C 6.098360 8.074300 2.308076 7.753212 7.415446 18 C 5.303408 7.402504 1.381215 6.860018 6.611311 19 C 8.298825 10.465841 6.487998 1.157935 9.189523 20 C 5.692333 7.917582 2.466478 5.385868 6.926770 21 C 6.609907 8.854330 3.731790 4.830900 7.808797 22 C 7.331471 9.585706 4.877072 3.508270 8.429343 23 C 7.242016 9.464538 5.082444 2.596091 8.247551 24 C 6.414416 8.593255 4.250727 3.508515 7.415016 25 C 5.583638 7.777255 2.869309 4.832064 6.709976 26 C 3.967625 4.256084 4.434059 11.371691 4.565352 27 C 4.310324 4.309762 5.216393 11.584415 4.639216 28 C 5.374124 4.839012 6.564856 12.913054 5.452631 29 C 6.066528 5.297413 7.223483 13.976942 6.131413 30 C 5.828493 5.249919 6.683806 13.809003 6.075009 31 C 4.846332 4.747014 5.348131 12.568703 5.339862 32 H 2.099642 2.152053 6.401789 9.771349 1.080743 33 H 3.229944 2.150831 6.133985 12.303554 3.150048 34 H 3.215882 4.977352 1.977838 8.181051 4.338988 35 H 5.108558 6.101132 3.321214 10.943583 6.142781 36 H 6.974729 8.973196 3.350914 7.706360 8.280830 37 H 6.980304 9.173977 4.068996 5.637114 8.203778 38 H 8.165739 10.403238 5.836390 3.487676 9.235912 39 H 6.665877 8.739630 4.893268 3.488172 7.545736 40 H 5.160405 7.247005 2.520741 5.647836 6.257233 41 H 4.110088 4.392285 4.984834 10.808129 4.448963 42 H 7.003006 6.004081 8.298567 14.987191 6.939191 43 H 6.625281 5.927582 7.431452 14.701526 6.848264 44 H 3.264334 3.970956 4.034996 10.905870 4.128840 45 H 2.521797 4.196691 2.733823 9.136818 3.756410 46 H 5.583594 6.871951 2.968346 9.612936 6.585067 47 H 6.623969 7.853674 3.464513 10.531377 7.699980 48 H 6.029592 6.830813 4.169401 11.308736 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339821 1.550135 0.000000 14 C 4.754947 2.547339 1.559958 0.000000 15 C 5.827326 3.914036 2.551061 1.534592 0.000000 16 C 5.435135 2.956879 2.518777 1.506668 2.483358 17 C 7.216363 4.762598 4.810572 3.914175 4.677892 18 C 6.681205 4.355775 4.268528 3.669723 4.344243 19 C 10.415347 8.933304 8.936704 8.922450 9.254813 20 C 7.408679 5.334196 5.287045 4.936522 5.475404 21 C 8.397836 6.367182 6.524117 6.143332 6.765182 22 C 9.284829 7.447050 7.593956 7.342797 7.879527 23 C 9.286013 7.636752 7.628219 7.536892 7.918317 24 C 8.403360 6.804533 6.607637 6.599927 6.859390 25 C 7.418834 5.607402 5.350666 5.237022 5.548746 26 C 3.205135 2.506589 1.523979 2.531172 3.006427 27 C 3.593343 3.568862 2.536984 3.623736 3.675324 28 C 4.221526 4.698874 3.806982 4.768851 4.683656 29 C 4.521248 5.054500 4.348131 5.121317 5.137261 30 C 4.213706 4.367948 3.843130 4.414486 4.679709 31 C 3.558025 3.090513 2.553822 3.112267 3.643407 32 H 3.132517 4.460997 5.181549 6.618909 7.568528 33 H 1.081515 2.856768 3.538010 4.810388 5.840113 34 H 4.350058 2.645662 1.931015 2.509195 3.071354 35 H 4.876554 2.762278 2.165304 1.092975 2.159884 36 H 8.138815 5.719142 5.868525 4.950108 5.679076 37 H 8.633173 6.514459 6.807177 6.304188 7.042463 38 H 10.123722 8.306750 8.554059 8.274224 8.860590 39 H 8.658340 7.269002 6.956783 7.080166 7.202062 40 H 6.865515 5.126947 4.638755 4.612717 4.771619 41 H 3.907171 3.820872 2.739720 3.875047 3.818973 42 H 5.344889 6.099526 5.431068 6.173096 6.106321 43 H 4.866599 5.044451 4.688200 5.085144 5.396899 44 H 2.735803 1.091202 2.188984 2.810403 4.234242 45 H 3.311978 1.091438 2.178580 2.765549 4.189091 46 H 6.001759 4.198311 2.769938 2.164907 1.091999 47 H 6.785680 4.710342 3.502143 2.169614 1.092012 48 H 5.788106 4.239773 2.812167 2.173158 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430088 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737105 6.608777 5.702089 0.000000 20 C 3.595726 2.535413 1.474240 4.227933 0.000000 21 C 4.715932 3.024241 2.501925 3.721203 1.401056 22 C 5.973090 4.402266 3.774164 2.455045 2.421085 23 C 6.315428 5.195692 4.263943 1.438155 2.789778 24 C 5.539930 4.939389 3.765113 2.454977 2.421166 25 C 4.155724 3.758904 2.487245 3.722105 1.400458 26 C 3.861016 6.236312 5.758705 10.319281 6.777337 27 C 4.886680 7.252467 6.585215 10.595919 7.417478 28 C 6.136731 8.537703 7.935269 11.943157 8.798829 29 C 6.574813 8.974363 8.560524 12.967525 9.573603 30 C 5.854536 8.179467 7.946961 12.750044 9.092414 31 C 4.506650 6.814107 6.585691 11.490354 7.752076 32 H 6.803307 8.041378 7.145923 9.020115 7.254776 33 H 5.688031 7.593497 7.199358 11.311903 8.078364 34 H 2.488810 4.244438 3.228600 7.126965 3.829401 35 H 2.120834 4.259165 4.328746 9.803583 5.703632 36 H 3.488710 1.079882 2.209955 6.601548 2.936633 37 H 4.818119 2.734854 2.724669 4.588558 2.160832 38 H 6.861857 5.068374 4.649394 2.673601 3.405609 39 H 6.185304 5.879638 4.636446 2.673582 3.405819 40 H 3.776329 4.027455 2.685803 4.597540 2.150716 41 H 4.924840 7.180327 6.336986 9.863322 6.983858 42 H 7.639943 10.041105 9.638629 13.992580 10.647005 43 H 6.488376 8.720236 8.631108 13.624506 9.850640 44 H 3.342847 5.069626 4.941427 9.816837 6.063096 45 H 2.571802 3.923475 3.505990 8.053106 4.429660 46 H 2.756900 4.791130 4.174021 8.553763 5.068502 47 H 2.695046 4.494694 4.395790 9.426871 5.581166 48 H 3.437680 5.711728 5.399120 10.229197 6.520922 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400027 0.000000 24 C 2.791631 2.429171 1.399072 0.000000 25 C 2.417287 2.791984 2.407332 1.386969 0.000000 26 C 8.038151 9.086498 9.048263 7.955078 6.740155 27 C 8.738867 9.656864 9.422220 8.215498 7.123177 28 C 10.120779 11.042744 10.790415 9.565338 8.493507 29 C 10.854706 11.875748 11.752141 10.585355 9.433385 30 C 10.305475 11.423916 11.461612 10.390976 9.153346 31 C 8.942545 10.082146 10.175532 9.153868 7.886929 32 H 8.054969 8.510579 8.219984 7.432250 6.915235 33 H 9.090179 10.064891 10.129731 9.235254 8.168578 34 H 5.154717 6.041324 5.872619 4.756432 3.573422 35 H 6.798236 8.069768 8.394582 7.545729 6.169670 36 H 2.924839 4.245397 5.261212 5.280065 4.283739 37 H 1.084662 2.135826 3.386933 3.876084 3.403843 38 H 2.149354 1.084012 2.156848 3.409664 3.875953 39 H 3.875745 3.409819 2.155885 1.084140 2.150507 40 H 3.397722 3.875754 3.392106 2.145307 1.083807 41 H 8.326483 9.129812 8.761502 7.499707 6.508644 42 H 11.933999 12.945437 12.795702 11.609540 10.477802 43 H 11.013541 12.184037 12.307427 11.285911 10.016260 44 H 7.009740 8.170512 8.489839 7.732938 6.498073 45 H 5.365015 6.456313 6.741754 6.029284 4.846810 46 H 6.425288 7.410958 7.280246 6.125197 4.893807 47 H 6.780497 7.934174 8.075881 7.110749 5.798492 48 H 7.825613 8.926453 8.915841 7.805281 6.523462 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444380 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532973 5.462945 6.244268 7.014461 7.069496 33 H 3.045244 3.540159 3.908185 3.884725 3.429501 34 H 3.199720 3.616826 5.002711 5.884061 5.638949 35 H 2.743048 4.022256 4.969795 5.021812 4.066071 36 H 7.287372 8.326462 9.605258 10.008549 9.167184 37 H 8.326589 9.166108 10.530093 11.147942 10.474990 38 H 10.060454 10.675835 12.061954 12.863572 12.365129 39 H 8.191615 8.269792 9.571479 10.685915 10.631828 40 H 5.930631 6.197842 7.548632 8.540438 8.353477 41 H 2.150798 1.082289 2.146918 3.405931 3.873848 42 H 3.907503 3.405941 2.145307 1.083292 2.165890 43 H 3.410225 3.874686 3.380756 2.166434 1.083592 44 H 2.746675 3.990752 4.917876 4.969536 4.035273 45 H 3.457257 4.471183 5.688351 6.113845 5.417624 46 H 3.347380 3.694080 4.800118 5.516412 5.289809 47 H 4.007577 4.730942 5.656618 5.990076 5.435393 48 H 2.667835 3.178194 3.938664 4.280916 3.910808 31 32 33 34 35 31 C 0.000000 32 H 6.375695 0.000000 33 H 2.971785 4.165241 0.000000 34 H 4.434365 4.967769 4.926302 0.000000 35 H 2.796756 7.125197 4.719887 3.514825 0.000000 36 H 7.805908 8.862592 8.517857 5.285145 5.201972 37 H 9.093476 8.519966 9.255185 5.683763 6.805532 38 H 11.009741 9.279188 10.905160 7.065381 8.938862 39 H 9.467403 7.467562 9.521245 5.037055 8.088458 40 H 7.143359 6.520980 7.581722 2.782647 5.628299 41 H 3.371846 5.124665 4.129440 3.185815 4.516371 42 H 3.388286 7.772773 4.646742 6.937083 6.028561 43 H 2.134559 7.862694 3.941989 6.556738 4.534217 44 H 2.799874 5.165123 2.693961 3.631330 2.579799 45 H 4.099196 4.604726 3.798476 2.526335 3.094617 46 H 4.288376 7.320182 6.177586 2.623600 3.062939 47 H 4.441998 8.546094 6.759277 3.893388 2.514766 48 H 3.111570 7.776591 5.647227 3.725163 2.483772 36 37 38 39 40 36 H 0.000000 37 H 2.304624 0.000000 38 H 4.709096 2.464153 0.000000 39 H 6.294484 4.960164 4.302347 0.000000 40 H 4.753780 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866395 10.171762 7.449280 5.535788 42 H 11.070761 12.231026 13.937606 11.671084 9.565527 43 H 9.656072 11.097360 13.092040 11.581010 9.260686 44 H 5.955635 7.009270 8.973132 8.261319 6.070365 45 H 4.829178 5.474906 7.277770 6.600998 4.538347 46 H 5.804331 6.860914 8.438154 6.353335 4.009222 47 H 5.388471 6.968764 8.867430 7.527530 5.133077 48 H 6.710687 8.105406 9.918146 8.070779 5.680650 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485096 5.966855 4.506944 0.000000 45 H 4.552408 7.169271 6.066814 1.778052 0.000000 46 H 3.522569 6.479398 6.126607 4.755410 4.377780 47 H 4.895912 6.910536 6.020039 4.915185 4.848626 48 H 3.518317 5.183442 4.621812 4.442185 4.752202 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776177 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358838 0.0722488 0.0650758 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97359 -25.28175 -25.26912 -19.64519 -14.85510 Alpha occ. eigenvalues -- -14.79102 -14.78594 -14.77503 -14.75690 -10.64729 Alpha occ. eigenvalues -- -10.64309 -10.63694 -10.63660 -10.61888 -10.60608 Alpha occ. eigenvalues -- -10.60241 -10.60205 -10.60184 -10.59681 -10.59507 Alpha occ. eigenvalues -- -10.58801 -10.58244 -10.58175 -10.58014 -10.57965 Alpha occ. eigenvalues -- -10.57335 -10.57264 -10.57079 -10.57000 -10.56820 Alpha occ. eigenvalues -- -10.54580 -8.31984 -6.23951 -6.23726 -6.23547 Alpha occ. eigenvalues -- -1.37795 -1.36872 -1.20342 -1.16301 -1.09713 Alpha occ. eigenvalues -- -1.02605 -1.01548 -0.98818 -0.98731 -0.95185 Alpha occ. eigenvalues -- -0.93017 -0.91142 -0.90151 -0.87705 -0.86618 Alpha occ. eigenvalues -- -0.85859 -0.83949 -0.82643 -0.76735 -0.74864 Alpha occ. eigenvalues -- -0.73257 -0.72478 -0.71489 -0.71263 -0.69357 Alpha occ. eigenvalues -- -0.68028 -0.67375 -0.64366 -0.64066 -0.62858 Alpha occ. eigenvalues -- -0.62079 -0.61801 -0.60267 -0.59674 -0.58125 Alpha occ. eigenvalues -- -0.57548 -0.56850 -0.56247 -0.55286 -0.54356 Alpha occ. eigenvalues -- -0.53646 -0.53309 -0.52958 -0.52284 -0.51639 Alpha occ. eigenvalues -- -0.50764 -0.50659 -0.50419 -0.49469 -0.49283 Alpha occ. eigenvalues -- -0.48583 -0.47837 -0.47393 -0.47044 -0.46425 Alpha occ. eigenvalues -- -0.45438 -0.45094 -0.44403 -0.43825 -0.43341 Alpha occ. eigenvalues -- -0.42998 -0.42452 -0.42194 -0.41272 -0.40907 Alpha occ. eigenvalues -- -0.40577 -0.40274 -0.37282 -0.35850 -0.35558 Alpha occ. eigenvalues -- -0.35405 -0.35057 -0.34452 -0.32766 -0.32267 Alpha occ. eigenvalues -- -0.31954 -0.29991 -0.28364 Alpha virt. eigenvalues -- -0.03494 -0.00004 0.00924 0.01730 0.03012 Alpha virt. eigenvalues -- 0.04801 0.05060 0.07448 0.07705 0.09781 Alpha virt. eigenvalues -- 0.11828 0.12680 0.13685 0.14287 0.14658 Alpha virt. eigenvalues -- 0.15592 0.16436 0.16945 0.17276 0.17939 Alpha virt. eigenvalues -- 0.18861 0.19142 0.19756 0.19931 0.20740 Alpha virt. eigenvalues -- 0.21008 0.21243 0.21900 0.22025 0.22392 Alpha virt. eigenvalues -- 0.22599 0.23304 0.23813 0.24388 0.25203 Alpha virt. eigenvalues -- 0.26201 0.26790 0.27167 0.27970 0.28515 Alpha virt. eigenvalues -- 0.28840 0.29886 0.30431 0.31059 0.32185 Alpha virt. eigenvalues -- 0.32672 0.33380 0.34117 0.34350 0.35819 Alpha virt. eigenvalues -- 0.36537 0.36745 0.38012 0.38830 0.40258 Alpha virt. eigenvalues -- 0.40787 0.42613 0.43241 0.43956 0.44678 Alpha virt. eigenvalues -- 0.47756 0.47830 0.48953 0.50300 0.51898 Alpha virt. eigenvalues -- 0.52957 0.53448 0.54023 0.54590 0.55434 Alpha virt. eigenvalues -- 0.55917 0.56831 0.57090 0.57186 0.57897 Alpha virt. eigenvalues -- 0.58391 0.58973 0.59233 0.60173 0.60729 Alpha virt. eigenvalues -- 0.60806 0.61644 0.61884 0.62313 0.62805 Alpha virt. eigenvalues -- 0.62816 0.63162 0.63377 0.63929 0.64258 Alpha virt. eigenvalues -- 0.64672 0.65009 0.65320 0.66238 0.66890 Alpha virt. eigenvalues -- 0.67817 0.68193 0.69475 0.69731 0.69924 Alpha virt. eigenvalues -- 0.70284 0.71068 0.71627 0.72474 0.73458 Alpha virt. eigenvalues -- 0.74398 0.74601 0.75027 0.75940 0.77188 Alpha virt. eigenvalues -- 0.77275 0.78078 0.78520 0.79796 0.81134 Alpha virt. eigenvalues -- 0.81336 0.81937 0.82581 0.82953 0.83275 Alpha virt. eigenvalues -- 0.83715 0.83976 0.84346 0.85097 0.85730 Alpha virt. eigenvalues -- 0.86453 0.86892 0.87056 0.87547 0.88479 Alpha virt. eigenvalues -- 0.88834 0.89070 0.89487 0.90027 0.90744 Alpha virt. eigenvalues -- 0.91273 0.91619 0.92153 0.92677 0.92895 Alpha virt. eigenvalues -- 0.93469 0.94053 0.94661 0.95258 0.95991 Alpha virt. eigenvalues -- 0.96802 0.97020 0.97947 0.98693 0.98992 Alpha virt. eigenvalues -- 0.99872 1.00543 1.00641 1.02253 1.03392 Alpha virt. eigenvalues -- 1.04324 1.04883 1.05758 1.06149 1.06587 Alpha virt. eigenvalues -- 1.07881 1.09675 1.10491 1.13253 1.14295 Alpha virt. eigenvalues -- 1.14384 1.14883 1.15645 1.16441 1.17203 Alpha virt. eigenvalues -- 1.17957 1.19418 1.20118 1.21482 1.21753 Alpha virt. eigenvalues -- 1.23201 1.24024 1.24961 1.25392 1.27034 Alpha virt. eigenvalues -- 1.28322 1.29045 1.29458 1.30836 1.31378 Alpha virt. eigenvalues -- 1.32256 1.32685 1.34649 1.35267 1.36502 Alpha virt. eigenvalues -- 1.37355 1.38258 1.38977 1.40143 1.40739 Alpha virt. eigenvalues -- 1.41692 1.41879 1.42584 1.43233 1.43493 Alpha virt. eigenvalues -- 1.43751 1.44158 1.44862 1.45124 1.46673 Alpha virt. eigenvalues -- 1.47146 1.47679 1.48867 1.49927 1.51146 Alpha virt. eigenvalues -- 1.51290 1.52520 1.54488 1.54867 1.55574 Alpha virt. eigenvalues -- 1.55812 1.56387 1.56766 1.58193 1.59191 Alpha virt. eigenvalues -- 1.59421 1.61570 1.63297 1.63931 1.66557 Alpha virt. eigenvalues -- 1.68084 1.70458 1.70681 1.71781 1.73601 Alpha virt. eigenvalues -- 1.74187 1.77193 1.79541 1.79656 1.79984 Alpha virt. eigenvalues -- 1.80595 1.81507 1.81947 1.83358 1.84175 Alpha virt. eigenvalues -- 1.84628 1.85184 1.86181 1.87290 1.87830 Alpha virt. eigenvalues -- 1.87894 1.89141 1.89476 1.90022 1.90459 Alpha virt. eigenvalues -- 1.91462 1.91797 1.92709 1.94334 1.94924 Alpha virt. eigenvalues -- 1.96249 1.96584 1.96986 1.97726 1.97808 Alpha virt. eigenvalues -- 1.98180 1.98634 1.99319 1.99878 2.00566 Alpha virt. eigenvalues -- 2.00941 2.00953 2.01774 2.02271 2.02915 Alpha virt. eigenvalues -- 2.04656 2.05242 2.05755 2.06970 2.08822 Alpha virt. eigenvalues -- 2.09373 2.09815 2.10592 2.11137 2.11742 Alpha virt. eigenvalues -- 2.13112 2.13805 2.14065 2.14970 2.15283 Alpha virt. eigenvalues -- 2.15796 2.17403 2.18661 2.19097 2.20436 Alpha virt. eigenvalues -- 2.20646 2.22108 2.24197 2.25728 2.26288 Alpha virt. eigenvalues -- 2.26519 2.27455 2.28371 2.29608 2.30302 Alpha virt. eigenvalues -- 2.30896 2.31361 2.31687 2.32391 2.33281 Alpha virt. eigenvalues -- 2.33430 2.35193 2.35474 2.36136 2.36655 Alpha virt. eigenvalues -- 2.37854 2.38460 2.38885 2.39642 2.40426 Alpha virt. eigenvalues -- 2.41890 2.42438 2.43006 2.43210 2.44174 Alpha virt. eigenvalues -- 2.44809 2.46225 2.46983 2.47261 2.48384 Alpha virt. eigenvalues -- 2.50013 2.51072 2.51638 2.51861 2.52741 Alpha virt. eigenvalues -- 2.53549 2.53931 2.54753 2.55490 2.56448 Alpha virt. eigenvalues -- 2.57809 2.58950 2.60100 2.60506 2.60676 Alpha virt. eigenvalues -- 2.61417 2.61873 2.64057 2.64675 2.65250 Alpha virt. eigenvalues -- 2.66159 2.66512 2.67052 2.67573 2.67764 Alpha virt. eigenvalues -- 2.68579 2.70188 2.70491 2.71806 2.72174 Alpha virt. eigenvalues -- 2.73878 2.74771 2.76332 2.77368 2.77556 Alpha virt. eigenvalues -- 2.78974 2.79362 2.81528 2.82976 2.84492 Alpha virt. eigenvalues -- 2.85119 2.85575 2.86066 2.87746 2.89140 Alpha virt. eigenvalues -- 2.90699 2.92127 2.92671 2.94261 2.95742 Alpha virt. eigenvalues -- 2.97283 2.98055 3.03070 3.04242 3.05236 Alpha virt. eigenvalues -- 3.06941 3.07551 3.08939 3.11394 3.14133 Alpha virt. eigenvalues -- 3.17229 3.17505 3.18658 3.19445 3.21340 Alpha virt. eigenvalues -- 3.22262 3.23887 3.26175 3.28721 3.31955 Alpha virt. eigenvalues -- 3.35234 3.36129 3.37411 3.38783 3.44784 Alpha virt. eigenvalues -- 3.45660 3.46851 3.47608 3.48938 3.50539 Alpha virt. eigenvalues -- 3.50651 3.57502 3.58426 3.78025 3.78814 Alpha virt. eigenvalues -- 3.82540 4.00221 4.04630 4.06673 4.07790 Alpha virt. eigenvalues -- 4.11031 4.12949 4.14138 4.16611 4.17164 Alpha virt. eigenvalues -- 4.19630 4.23682 4.26962 4.27832 4.32055 Alpha virt. eigenvalues -- 4.34998 4.40289 4.41723 4.43495 4.45068 Alpha virt. eigenvalues -- 4.46826 4.48166 4.53999 4.64470 4.65300 Alpha virt. eigenvalues -- 4.69897 4.76445 4.87598 4.91403 5.32331 Alpha virt. eigenvalues -- 5.79786 Condensed to atoms (all electrons): 1 2 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C -0.009622 -0.000160 -0.000154 -0.010582 -0.000000 -0.000000 19 C -0.000191 -0.004649 -0.004727 -0.000181 -0.000000 0.000000 20 C -0.035626 0.002595 0.002657 -0.037774 -0.000000 -0.000000 21 C 0.374085 -0.025322 0.000496 0.004249 -0.000000 -0.000000 22 C -0.028525 0.379497 0.003612 0.000517 0.000000 -0.000000 23 C 0.003296 -0.039635 -0.040161 0.003444 -0.000000 -0.000000 24 C 0.000549 0.003567 0.380265 -0.032070 0.000000 0.000000 25 C 0.004193 0.000542 -0.025832 0.378702 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.029275 -0.000029 27 C -0.000000 -0.000000 0.000000 0.000000 0.369555 0.005478 28 C -0.000000 -0.000000 0.000000 0.000000 -0.031127 -0.029145 29 C 0.000000 0.000000 0.000000 -0.000000 0.005491 0.372113 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000188 -0.028620 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004320 0.003238 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000000 34 H -0.000000 0.000000 -0.000001 0.001155 -0.000221 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000021 0.000000 36 H 0.001477 -0.000000 0.000000 -0.000004 0.000000 -0.000000 37 H 0.529701 -0.003938 0.000014 -0.000125 0.000000 -0.000000 38 H -0.003938 0.512124 -0.000121 0.000014 -0.000000 0.000000 39 H 0.000014 -0.000121 0.513150 -0.003936 0.000000 -0.000000 40 H -0.000125 0.000014 -0.003936 0.523232 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.505362 -0.000110 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000110 0.510377 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.004445 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000023 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000014 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000063 0.000041 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000155 -0.001018 0.000142 0.002547 -0.000230 2 F -0.000233 0.012472 0.000141 -0.000005 -0.000001 0.000037 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003238 -0.002234 0.010684 0.000186 0.000006 5 N -0.000000 -0.033381 -0.034303 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002841 0.004424 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000122 -0.000212 0.000000 0.000000 -0.000000 8 N 0.000000 0.000202 0.002581 0.004338 -0.000275 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000218 0.000050 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000414 0.003894 -0.000000 -0.000000 0.000001 12 C 0.000006 0.375948 0.383315 0.000422 -0.000071 0.000053 13 C -0.000123 -0.032349 -0.034539 -0.007013 0.004676 -0.008908 14 C 0.000001 0.001105 -0.009213 -0.035910 -0.030993 -0.030974 15 C 0.000001 -0.000091 0.000018 0.390573 0.388956 0.386843 16 C -0.000000 0.000375 0.004651 -0.008613 -0.003305 0.005810 17 C 0.000000 -0.000000 -0.000085 -0.000005 -0.000098 0.000001 18 C -0.000000 -0.000012 0.000726 0.000054 -0.000035 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000038 -0.000007 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000007 0.000000 0.000000 26 C 0.005594 -0.009164 0.005797 -0.001878 0.000065 0.007759 27 C 0.000233 -0.000185 -0.000080 0.000459 0.000015 0.000078 28 C 0.002611 0.000010 0.000000 0.000001 0.000001 -0.000092 29 C -0.026779 -0.000013 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.367522 0.000296 -0.000001 0.000004 -0.000000 -0.000065 31 C -0.027032 0.000623 0.000070 0.000054 0.000056 0.001243 32 H 0.000000 0.000004 -0.000014 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000700 -0.000071 -0.000000 0.000000 0.000000 34 H -0.000000 0.000054 0.002776 0.000182 -0.000051 -0.000035 35 H 0.000005 0.000819 0.000107 0.004633 -0.003311 -0.003217 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000063 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000014 0.000041 0.000002 -0.000002 42 H -0.004445 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507880 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.518236 -0.018255 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018255 0.519193 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.551172 -0.026161 -0.025187 47 H -0.000000 -0.000001 -0.000002 -0.026161 0.550432 -0.024991 48 H -0.000001 -0.000006 -0.000002 -0.025187 -0.024991 0.550604 Mulliken charges: 1 1 S 0.329013 2 F -0.302223 3 F -0.310610 4 O -0.615596 5 N -0.297630 6 N -0.292992 7 N -0.531158 8 N -0.533516 9 N -0.519494 10 C 0.190543 11 C 0.277407 12 C -0.090666 13 C 0.262179 14 C -0.153290 15 C -0.341174 16 C 0.063697 17 C -0.384754 18 C 0.252138 19 C 0.262202 20 C 0.068839 21 C -0.152749 22 C -0.110828 23 C 0.039855 24 C -0.107183 25 C -0.143968 26 C -0.037711 27 C -0.175510 28 C 0.344710 29 C -0.176425 30 C -0.170577 31 C 0.307940 32 H 0.163585 33 H 0.185071 34 H 0.363054 35 H 0.157698 36 H 0.208200 37 H 0.160042 38 H 0.174942 39 H 0.174199 40 H 0.164559 41 H 0.176277 42 H 0.172345 43 H 0.174748 44 H 0.176920 45 H 0.172359 46 H 0.141989 47 H 0.142362 48 H 0.141179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329013 2 F -0.302223 3 F -0.310610 4 O -0.252542 5 N -0.297630 6 N -0.292992 7 N -0.531158 8 N -0.533516 9 N -0.519494 10 C 0.354128 11 C 0.462478 12 C 0.258613 13 C 0.262179 14 C 0.004408 15 C 0.084356 16 C 0.063697 17 C -0.176554 18 C 0.252138 19 C 0.262202 20 C 0.068839 21 C 0.007294 22 C 0.064114 23 C 0.039855 24 C 0.067017 25 C 0.020591 26 C -0.037711 27 C 0.000767 28 C 0.344710 29 C -0.004080 30 C 0.004171 31 C 0.307940 Electronic spatial extent (au): = 99945.7438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2304 Y= 0.6786 Z= -2.8090 Tot= 11.5962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4125 YY= -193.6639 ZZ= -227.2540 XY= -93.0106 XZ= -83.6905 YZ= -4.8338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0309 YY= 12.7796 ZZ= -20.8105 XY= -93.0106 XZ= -83.6905 YZ= -4.8338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.9433 YYY= -5045.9628 ZZZ= -3829.6230 XYY= -969.4455 XXY= -1658.9676 XXZ= -1187.5695 XZZ= -935.9338 YZZ= -1525.0596 YYZ= -1178.7575 XYZ= -526.8857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3985.9357 YYYY= -92580.3006 ZZZZ= -57971.7176 XXXY= -2105.0553 XXXZ= -2649.7929 YYYX= -11363.4342 YYYZ= -26731.9124 ZZZX= -11707.8541 ZZZY= -23451.3886 XXYY= -15949.6814 XXZZ= -10621.0247 YYZZ= -21359.7074 XXYZ= -8282.7022 YYXZ= -4684.4911 ZZXY= -5099.4898 N-N= 3.126891942771D+03 E-N=-1.045384140696D+04 KE= 1.782428087659D+03 CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jan 10 03:02:53 2024. Job cpu time: 2 days 4 hours 50 minutes 9.9 seconds. Elapsed time: 0 days 13 hours 14 minutes 14.0 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 29 Scr= 1